567. "Perspective on 'Principles for a Direct SCF Approach to LCAO-MO Ab Initio Calculations,' by J. Almlˆf, K. Faegri, Jr., and K. Korsell [J. Comput. Chem. 1982, 3:385-399]," Theoretical Chemistry Accounts 103, 349-352 (2000). ["New Century" issue]

570. "A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for Spectroscopy Molecular Orbital Method," J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 104, 2178-2182 (2000). (W. A. Goddard III Birthday Issue).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp991858h/n2qe
• DOI:  http://dx.doi.org/10.1021/jp991858h

571. "A Two-Response-Time Model Based on CM2/INDO/S2 Electrostatic Potentials for the Dielectric Polarization Component of Solvatochromic Shifts on Vertical Excitation Energies," J. Li, C. J. Cramer, and D. G. Truhlar, International Journal of Quantum Chemistry 77, 264-280 (2000).  (Festschrift in Honor of Michael C. Zerner's 60th Birthday).

572. "A Universal Solvation Model Based on the Conductor-like Screening Model," D. M. Dolney, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry 21, 340-366 (2000).

573. "Prediction of Vapor Pressures from Self-Solvation Free Energies Calculated by the SM5 Series of Universal Solvation Models," P. Winget, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 104, 4726-4734 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp992435i/q8zx
• DOI:  http://dx.doi.org/10.1021/jp992435i

576. "Statistical Thermodynamics of Bond Torsion Modes," Y.-Y. Chuang and D. G. Truhlar, Journal of Chemical Physics 112, 1221-1228 (2000); erratum: 121, 7036 (2004), 124, 179903/1-2 (2006).

577. "Multidimensional Transition State Theory and the Validity of Grote-Hynes Theory the Validity of Grote-Hynes Theory," D. G. Truhlar and B. C. Garrett, Journal of Physical Chemistry B 104, 1069-1072 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp992430l/L4DW
• DOI:  http://dx.doi.org/10.1021/jp992430l

578. "Computational Electrochemistry: Aqueous One-Electron Oxidation Potentials for Substituted Anilines," P. Winget, E. J. Weber, C. J Cramer, and D. G. Truhlar, Physical Chemistry Chemical Physics 2, 1231-1239 (2000), 2, 1871(E) (2000).

• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.
• PDF file of article
• PDF file of electronic supplementary information
• PDF file of errata

579. "Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings?" M. D. Hack, A. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, Journal of Physical Chemistry A 104, 217-232 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp993353x/A7SB
• DOI:  http://dx.doi.org/10.1021/jp993353x

580. "Multilevel Geometry Optimization," J. M. Rodgers, P. L. Fast, and D. G. Truhlar, Journal of Chemical Physics 112, 3141-3147 (2000).

581. "Comment on Rate Constants for Reactions of Tritium Atoms with H2, D2, and HD," J. Srinivasan and D. G. Truhlar, Journal of Physical Chemistry A 104, 1965-1967 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp993598+/w7rh
• DOI:  http://dx.doi.org/10.1021/jp993598+

582. "How Should We Calculate Transition State Geometries for Radical Reactions?  The Effect of Spin Contamination on the Prediction of Geometries for Open-Shell Saddle Points," Y.-Y. Chuang, E. L. CoitiÒo, and D. G. Truhlar, Journal of Physical Chemistry A 104, 446-450 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp993661v/47rM
• DOI:  http://dx.doi.org/10.1021/jp993661v

583. "An MIMD Strategy for Quantum Mechanical Reactive Scattering," Y. L. Volobuev and D. G. Truhlar, Computer Physics Communications 128, 465-476 (2000).  (special issue on Parallel Computing in Chemical Physics)

584. "Parallel Fourier-Path-Integral Monte Carlo Calculations of Absolute Free Energies and Chemical Equilibria," J. Srinivasan, Y. L. Volobuev, S. L. Mielke, and D. G. Truhlar, Computer Physics Communications 128, 446-464 (2000).  (special issue on Parallel Computing in Chemical Physics)

585. "Stabilization Methods for Quantum Mechanical Resonance States of Four-Body Systems," Y. L. Volobuev and D. G. Truhlar, Computer Physics Communications 128, 516-526 (2000).  (special issue on Parallel Computing in Chemical Physics)

587. "Potential Energy Surface, Thermal and State-Selected Rate Constants, and Kinetic Isotope Effects for Cl + CH4 -> HCl + CH3" J. C. Corchado, D. G. Truhlar, and J. Espinosa-Garcia, Journal of Chemical Physics 112, 9375-9389 (2000).

588. "Multi-configuration Molecular Mechanics Algorithm for Potential Energy Surfaces of Chemical Reactions" Y. Kim, J. C. Corchado, J. Villa, J. Xing, and D. G. Truhlar, Journal of Chemical Physics 112, 2718-2735 (2000).

589. "Dynamics of the Cl + H2/D2 Reaction: A Comparison of Crossed Molecular Beam Experiments with Quasiclassical Trajectory and Quantum Mechanical Calculations," M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, G. G. Volpi, F. J. Aoiz, L. Banares, T. C. Allison, S. L. Mielke, and D. G. Truhlar, Physical Chemistry Chemical Physics 2, 599-612 (2000).

• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.
• PDF file of article
• PDF file of electronic supplementary information

590. "Quantized Dynamical Bottlenecks and Transition State Control of the Reaction of D with H2. Effect of Varying the Total Angular Momentum," D. C. Chatfield, S. L. Mielke, T. C. Allison, and D. G. Truhlar, Journal of Chemical Physics 112, 8387-8408 (2000).

591. "Continuous Surface Switching: An Improved Time-Dependent Self-Consistent-Field Method for Nonadiabatic Dynamics," Y. L. Volobuev, M. D. Hack, M. S. Topaler, and D. G. Truhlar, Journal of Chemical Physics 112, 9716-9726 (2000).

592. "Extrapolation and Perturbation Schemes for Accelerating the Convergence of Quantum Mechanical Free Energy Calculations via the Fourier Path-Integral Monte Carlo Method," S. L. Mielke, J. Srinivasan, and D. G. Truhlar, Journal of Chemical Physics 112, 8758-8764 (2000).

593. "Prediction of Soil Sorption Coefficients Using a Universal Solvation Model," P. Winget, C. J. Cramer, and D. G. Truhlar, Environmental Science and Technology 34, 4733-4740 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?es0009065/82Wc
• DOI:  http://dx.doi.org/10.1021/es0009065

594. "Thermochemical Analysis of Core Correlation and Scalar Relativistic Effects on Molecular Atomization Energies," J. M. L. Martin, A. Sundermann, P. L. Fast, and D. G. Truhlar, Journal of Chemical Physics 113, 1348-1358 (2000).

595. "MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations," P. L. Fast and D. G. Truhlar, Journal of Physical Chemistry A 104, 6111-6116 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp000408i/J7oX
• DOI:  http://dx.doi.org/10.1021/jp000408i

596. "Adiabatic Connection for Kinetics," B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, Journal of Physical Chemistry A 104, 4811-4815 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp000497z/R7hV
• DOI:  http://dx.doi.org/10.1021/jp000497z

597. "Quantum Dynamics of Hydride Transfer in Enzyme Catalysis," C. Alhambra, J. C. Corchado, M. L. Sanchez, J. Gao, and D. G. Truhlar, Journal of the American Chemical Society 122, 8197-8203 (2000).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?ja001476l/P4VN
• DOI:  http://dx.doi.org/10.1021/ja001476l

598. "Nonadiabatic Trajectories at an Exhibition," M. D. Hack and G. G. Truhlar, Journal of Physical Chemistry A 104, 7917-7926 (2000).  (Feature Article)

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp001629r/L46y
• DOI:  http://dx.doi.org/10.1021/jp001629r

599. "Analysis of the Resonance in H + D2 -> HD(v' =3) + D," T. C. Allison, R. S. Friedman, D. J. Kaufman, and D. G. Truhlar, Chemical Physics Letters 327, 439-445 (2000).

600. "Convergence of Variational Calculations of the Ground State Energy of HF Dimer," Y. Volobuev, W. C. Necoechea, and D. G. Truhlar, Chemical Physics Letters 330, 471-474 (2000).

601. "On the Nonexistence of Strictly Diabatic Molecular Electronic Bases," B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chemical Physics Letters 330, 629-632 (2000).

602. "A New Fourier Path Integral Method, A More General Scheme for Extrapolation, and Comparison of Eight Path Integral Methods for the Quantum Mechanical Calculation of Free Energies," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 114, 621-630 (2001).

603. "Improved Algorithm for Corner Cutting Calculations," A. Fernandez-Ramos and D. G. Truhlar, Journal of Chemical Physics 114, 1491-1496 (2001).

604. "Quantum Mechanical Dynamics of Hydride Transfer in Polycyclic Hydoxy Ketones in the Condensed Phase," R. M. Nicoll, I. H. Hillier, and D. G. Truhlar, Journal of the American Chemical Society 123, 1459-1463 (2001).

605. "Electronically Nonadiabatic Trajectories: Continuous Surface Switching II," M. D. Hack and D. G. Truhlar, Journal of Chemical Physics 114, 2894-2902 (2001).

606. "Convex Arrhenius Plots and their Interpretation," D. G. Truhlar and A. Kohen, Proceedings of the National Academy of Sciences, U.S.A. 98, 848-851 (2001).

607. "Reductive Dechlorination of Hexachloroethane in the Environment. Mechanistic Studies via Computational Electrochemistry," E. V. Patterson, C. J. Cramer, and D. G. Truhlar, Journal of the American Chemical Society 123, 2025-2031 (2001).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?ja0035349/M4de
• DOI:  http://dx.doi.org/10.1021/ja0035349

608. "Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width," S. Skokov, S. Zou, J. M. Bowman, T. C. Allison, D. G. Truhlar, Y. Lin, B. Ramachandran, B. C. Garrett, and B. J. Lynch, Journal of Physical Chemistry A 105, 2298-2307 (2001). (Aron Kuppermann Festschrift)

609. "How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?" B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A 105, 2936-2941 (2001).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp004262z/34Lb
• DOI:  http://dx.doi.org/10.1021/jp004262z

610. "Multi-Coefficient Correlation Method: Comparison of Specific-Range Reaction Parameters to General Reaction Parameters for CnHxOy Compounds," P. L. Fast, N. Schultz, and D. G. Truhlar, Journal of Physical Chemistry A 105, 4143-4149 (2001).

• Final Author Version final610.pdf
• DOI: http://dx.doi.org/10.1021/jp004238l

611. "A Natural Decay of Mixing Algorithm for Non-Born Oppenheimer Trajectories," M. D. Hack and D. G. Truhlar, Journal of Chemical Physics 114, 9305-9314 (2001).

612. "Inclusion of Quantum Mechanical Vibrational Energy in Reactive Potentials of Mean Force," M. Garcia-Viloca, C. Alhambra, D. G. Truhlar, and J. Gao, Journal of Chemical Physics 114, 9953-9958 (2001).

613. "Displaced-Points Path Integral Methods for Including Quantum Effects in the Monte Carlo Evaluation of Free Energies," S. L. Mielke and D. G. Truhlar, Journal of Chemical Physics 115, 652-682 (2001).

614. "Comparison of Full Multiple Spawning, Trajectory Surface Hopping, and Converged Quantum Mechanics for Electronically Nonadiabatic Dynamics," M. D. Hack, A. M. Wensmann, D. G. Truhlar, M. Ben-Nun, and T. J. Martínez, Journal of Chemical Physics 115, 1172-1186 (2001).

615. "The Treatment of Classically Forbidden Electronic Transitions in Semiclassical Trajectory Surface Hopping Calculations," A W. Jasper, M. D. Hack, and D. G. Truhlar, Journal of Chemical Physics 115, 1804-1816 (2001).

616. "Solvent-Dependent Transition States for Decarboxylations," D. Sicinska, D. G. Truhlar, and P. Paneth, Journal of the American Chemical Society 123, 7683-7686 (2001).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?ja010791k/x4ci
• DOI:  http://dx.doi.org/10.1021/ja010791k

617. "The Direct Calculation of Diabatic States Based on Configurational Uniformity," H. Nakamura and D. G. Truhlar, Journal of Chemical Physics 115, 10353-10372 (2001).

618. "Variational Transition State Theory Evaluation of the Rate Constant for Proton Transfer in a Polar Solvent," R. P. McRae, G. K. Schenter, B. C. Garrett, Z. Svetlicic, and D. G. Truhlar, Journal of Chemical Physics 115, 8460-8480 (2001).

619. "The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge Transfer Reactions," G. K. Schenter, B. C. Garrett, and D. G. Truhlar, Journal of Physical Chemistry B 105, 9672-9685 (2001). (Feature Article)

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp011981k/L8kz
• DOI:  http://dx.doi.org/10.1021/jp011981k

620. "POTLIB 2001: A Potential Energy Surface Library for Chemical Systems," R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, T. C. Allison, J. C. Corchado, D. G. Truhlar, A. F. Wagner, and B. C. Garrett, Computer Physics Communications 144, 169-187 (2002). Erratum: 156, 319-322 (2004).

621. "Molecular Mechanics for Chemical Reactions. A Standard Strategy for Using Multi-Configuration Molecular Mechanics for Variational Transition State Theory with Optimized Multidimensional Tunneling," T. Albu, J. C. Corchado, and D. G. Truhlar, Journal of Physical Chemistry A 105, 8465-8487 (2001).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp011951h/K5zN
• DOI:  http://dx.doi.org/10.1021/jp011951h

622. "Test of Variational Transition State Theory with Multidimensional Tunneling Contributions Against an Accurate Full-dimensional Rate Constant Calculation for a Six-Atom System," J. Pu, J. C. Corchado, and D. G. Truhlar, Journal of Chemical Physics 115, 6266-6267 (2001).

• Final Author Version: final622.pdf
• DOI:  http://dx.doi.org/10.1063/1.1398581

623. "Canonical Variational Theory for Enzyme Kinetics with the Protein Mean Force and Multidimensional Quantum Mechanical Tunneling Dynamics. Theory and Application to Liver Alcohol Dehydrogenase," C. Alhambra, J. Corchado, M. L. Sánchez, M. Garcia-Viloca, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry B 105, 11326-11340 (2001).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp0120312/p8Js
• DOI:  http://dx.doi.org/10.1021/jp0120312

624. "Quantum Mechanical Tunneling in Methylamine Dehydrogenase," C. Alhambra, M. L. Sánchez, J. C. Corchado, J. Gao, and D. G. Truhlar, Chemical Physics Letters 347, 512-518 (2001); reprinted correctly: 355, 388-394 (2002).

625. "MIDIX Basis Set for Lithium Atom: Accurate Geometries and Atomic Partial Charges for Lithium Compounds with Minimal Computational Cost," J. D. Thompson, P. Winget, and D. G. Truhlar, PhysChemComm, 4 (16), 72-77 http://dx.doi.org/10.1039/b105076c . Supplementary information: http://www.rsc.org/suppdata/qu/b1/b105076c (2001).

626. "Properties of Nonadiabatic Couplings and the Generalized Born-Oppenheimer Approximation," B. K. Kendrick, C. A. Mead, and D. G. Truhlar, Chemical Physics 277, 31-41 (2002).

627. "Photodissociation of LiFH and NaFH van der Waals Complexes: A Semiclassical Trajectory Study," A W. Jasper, M. D. Hack, A. Chakraborty, D. G. Truhlar, and P. Piecuch, Journal of Chemical Physics 115, 7945-7952 (2001); erratum: 119, 9321 (2003).

628. "The Incorporation of Quantum Effects in Enzyme Kinetics Modeling," D. G. Truhlar, J. Gao, C. Alhambra, M. Garcia-Viloca, J. Corchado, M. L. Sánchez, and J. Villà, Accounts of Chemical Research 35, 341-349 (2002). (special issue on Molecular Dynamics Simulations of Biomolecules)

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?ar0100226/r857
• DOI:  http://dx.doi.org/10.1021/ar0100226

629. "Parameterization of a Universal Solvation Model for Molecules Containing Silicon," P. Winget, J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 106, 5160-5168 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp020277g/G6VJ
• DOI:  http://dx.doi.org/10.1021/jp020277g

630. "Parameterized Direct Dynamics Study of Rate Constants of H with CH4 from 250 to 2400 K," J. Pu and D. G. Truhlar, Journal of Chemical Physics 116, 1468-1478 (2002).

• Final Author Version: final630.pdf
• DOI:  http://dx.doi.org/10.1063/1.1427917

631. "Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange," P. Winget, J. D. Thompson, J. D. Xidos, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 106, 10707-10717 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp021917i/W8YL
• DOI:  http://dx.doi.org/10.1021/jp021917i

632. "What are the Best Affordable Multi-Coefficient Strategies for Calculating Transition State Geometries and Barrier Heights?" B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A 106, 842-846 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp014002x/T6LQ
• DOI:  http://dx.doi.org/10.1021/jp014002x

633. "How Well Does Microsolvation Represent Macrosolvation? A Test Case: Dynamics of Decarboxylation of 4-Pyridylacetic Acid Zwitterion" D. Sicinska, P. Paneth, and D. G. Truhlar, Journal of Physical Chemistry B 106, 2708-2713 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp013252a/62rp
• DOI:  http://dx.doi.org/10.1021/jp013252a

634. "Interpolated Algorithms for Large-Curvature Tunneling Calculations," A. Fernandez-Ramos, D. G. Truhlar, J. C. Corchado, and J. Espinosa-Garcia, Journal of Physical Chemistry A 106, 4957-4960 (2002).

635. "Coupled Quasidiabatic Potential Energy Surfaces for LiFH," A. W. Jasper, M. D. Hack, D. G. Truhlar, and P. Piecuch, Journal of Chemical Physics 116, 8353-8366 (2002).

636. "Fewest Switches with Time Uncertainty: A Modified Trajectory Surface Hopping Algorithm with Better Accuracy for Classically Forbidden Electronic Transitions," A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, Journal of Chemical Physics 116, 5424-5431 (2002); erratum: 117, 10427 (2002).

637. "Tests of Potential Energy Surfaces for H + CH4 <-> CH3 + H2: Deuterium and Muonium Kinetic Isotope Effects for the Forward and Reverse Reaction," J. Pu and D. G. Truhlar, Journal of Chemical Physics 117, 10675-10687 (2002).

• Final Author Version: final637.pdf
• DOI:  http://dx.doi.org/10.1063/1.1518471

638. "Obtaining the Right Orbitals is the Key to Calculating Accurate Binding Energies for Cu+ Ion," B. J. Lynch and D. G. Truhlar, Chemical Physics Letters 361, 251-258 (2002).

639. "Dynamics of 1,2-Hydrogen Migration in Carbenes and Ring Expansion in Cyclopropylcarbenes," T. V. Albu, B. J. Lynch, D. G. Truhlar, A. C. Goren, D. A. Hrovat, W. T. Borden, and R. A. Moss, Journal of Physical Chemistry A 106, 5323-5338 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp020544i/72S5
• DOI:  http://dx.doi.org/10.1021/jp020544i

640. "Validation of Variational Transition State Theory with Multidimensional Tunneling Contributions Against Accurate Quantum Mechanical Dynamics for H + CH4 -> H2+ CH3 in an Extended Temperature Interval," J. Pu and D. G. Truhlar, Journal of Chemical Physics 117, 1479-1481 (2002).

• Final Author Version: final640.pdf
• DOI:  http://dx.doi.org/10.1063/1.1485063

641. "Reply to Comment on Molecular Mechanics for Chemical Reactions," D. G. Truhlar, Journal of Physical Chemistry A 106, 5048-5051 (2002).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp0143342/i5ss
• DOI:  http://dx.doi.org/10.1021/jp0143342

642. "Quantum Dynamics of Hydride Transfer Catalyzed by Bimetallic Electrophilic Catalysis: Synchronous Motion of Mg2+ and H- in Xylose Isomerase," M. Garcia-Viloca, C. Alhambra, D. G. Truhlar, and J. Gao, Journal of the American Chemical Society 124, 7268-7269 (2002). (communication)

643. "Hydride Transfer Catalyzed by Xylose Isomerase: Mechanism and Quantum Effects," M. Garcia-Viloca, C. Alhambra, D. G. Truhlar, and J. Gao, Journal of Computational Chemistry 24, 177-190 (2003). (Peter Kollman Memorial Issue)

• | DOI:  http://dx.doi.org/10.1002/jcc.10154

644. "Direct Diabatization of Electronic States by the Fourfold Way. II. Dynamical Correlation and Rearrangement Processes," H. Nakamura and D. G. Truhlar, Journal of Chemical Physics 117, 5576-5593 (2002).

645. "Electrostatic Component of Solvation: Comparison of SCRF Models," C. Curutchet, C. J. Cramer, D. G. Truhlar, M. F. Ruiz-Lopez, M. Orozco, and F. J. Luque, Journal of Computational Chemistry 24, 284-297 (2003).

• DOI:  http://dx.doi.org/10.1002/jcc.10143

646. "Reduced Mass in the One-Dimensional Treatment of Tunneling," D. G. Truhlar and B. C. Garrett, Journal of Physical Chemistry A, 107, 4006-4007 (2003).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp021323f/x2LH
• DOI:  http://dx.doi.org/10.1021/jp021323f

647. "Structures and Aggregation States of Fluoromethyllithium and Chloromethyllithium Carbenoids in the Gas Phase and in Ethereal Solvent," L. M. Pratt, B. Ramachandran, J. D. Xidos, C. J. Cramer, and D. G. Truhlar, Journal of Organic Chemistry 67, 7607-7612 (2002).

648. "More Reliable Partial Atomic Charges When Using Diffuse Basis Functions," J. D. Thompson, J. D. Xidos, T. M. Sonbuchner, C. J. Cramer, and D. G. Truhlar, PhysChemComm 5 (18), 117-134 http://dx.doi.org/10.1039/b206369g (2002).

649. "Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory," B. J. Lynch, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 107, 1384-1388 (2003).

• Final Author Version: final649.pdf
• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp021590l/x6ts
• DOI:  http://dx.doi.org/10.1021/jp021590l

650. "Lateral Confinement of an Interfacial Electron Wavefunction by a Surface Dipole Lattice," G. Dutton, J. Pu, D. G. Truhlar, and X.-Y. Zhu, Journal of Chemical Physics 118, 4337-4340 (2003).

• Final Author Version: final650.pdf
• DOI:  http://dx.doi.org/10.1063/1.1556848

651. "Improved Treatment of Momentum at Classically Forbidden Electronic Transitions in Trajectory Surface Hopping Calculations," A. W. Jasper and D. G. Truhlar, Chemical Physics Letters 369, 60-67 (2003).

• DOI:  http:/dx.doi.org/10.1016/S0009-2614(02)01990-5

652. "Parameterization of Charge Model 3 for AM1, PM3, BLYP, and B3LYP," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry, 24, 1291-1304 (2003).

• DOI:  http://dx.doi.org/10.1002/jcc.10244

653. "Robust and Affordable Multi-Coefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3," B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A, 107, 3898-3906 (2003).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp0221993/t557
• DOI:  http://dx.doi.org/10.1021/jp0221993

654. "Generalized Transition State Theory in Terms of the Potential of Mean Force," G. K. Schenter, B. C. Garrett, and D. G. Truhlar, Journal of Chemical Physics, 119, 5828-5833 (2003).

•  DOI:  http://dx.doi.org/10.1063/1.1597477

655. "Force Field Variations along the Torsional Coordinates of CH3OH and CH3CHO," T. V. Albu and D. G. Truhlar, Journal of Molecular Spectroscopy, 219, 129-131 (2003).

• DOI:  http://dx.doi.org/10.1016/S0022-2852(03)00034-1 

656. "Importance of Substrate and Cofactor Polarization in the Active Site of Dihydrofolate Reductase," M. Garcia-Viloca, D. G. Truhlar, and J. Gao, Journal of Molecular Biology 327, 549-560 (2003).

• DOI:  http://dx.doi.org/10.1016/S0022-2836(03)00123-2 

657. "Carbon Tunneling from a Single Quantum State," P. S. Zuev, R. S. Sheridan, T. V. Albu, D. G. Truhlar, D. A. Hrovat, and W. T. Borden, Science 299, 867-870 (2003).

• DOI:  http://dx.doi.org/10.1126/science.1079294   

658. "Extension of the Fourfold Way For Calculation Of Global Diabatic Potential Energy Surfaces of Complex, Multi-Arrangement, Non-Born-Oppenheimer Systems: Application to HNCO (S0, S1)," H. Nakamura and D. G. Truhlar, Journal of Chemical Physics, 118, 6816-6829 (2003).

•  DOI:  http://dx.doi.org/10.1063/1.1540622

659. "Molecular Modeling of Environmentally Important Processes: Reduction Potentials" by A. Lewis, J. A. Bumpus, D. G. Truhlar, and C. J. Cramer, Journal of Chemical Education, 81, 596-604 (2004). Erratum in press.

• Unpublished errata 659E_preprint.doc

660. "H + H2 Thermal Reaction: A Convergence of Theory and Experiment", S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garrett, D. G. Truhlar, J. V. Michael, M.-C. Su, and J. W. Sutherland, Physical Review Letters 91, 063201/1-4 (2003).

• DOI:  http://dx.doi.org/10.1103/PhysRevLett.91.063201 

661. "Free Energy Surface, Reaction Paths, and Kinetic Isotope Effect of Short-Chain Acyl-CoA Dehydrogenase, T. D. Poulsen, M. Garcia-Viloca, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry B, 107, 9567-9578 (2003).

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp030107j/x6or
• DOI:  http://dx.doi.org/10.1021/jp030107j

662. "Small Basis Sets for Calculations of Barrier Heights, Energies of Reaction, Electron Affinities, Geometries, and Dipole Moments," B. J. Lynch and D. G. Truhlar, Theoretical Chemistry Accounts, 111, 335-344 (2004). (Jacopo Tomasi Honorary Issue).

• DOI:  http://dx.doi.org/10.1007/s00214-003-0518-3

663. "A Class IV Charge Model for Boron Based on Hybrid Density Functional Theory," J. M. Brom, B. J. Schmitz, J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A, 107, 6483-6488.

• Electronic Reprints URL  http://pubs.acs.org/reprint-request?jp0301002/L6Vb
• DOI:  http://dx.doi.org/10.1021/jp0301002

664. "Narrow Subthreshold Quantum Mechanical Resonances in the Li + HF -> H + LiF Reaction," L. Wei, A. W. Jasper, and D. G. Truhlar, Journal of Physical Chemistry A 107, 7236-7247 (2003). (Donald J. Kouri Festschrift)

• DOI:  http://dx.doi.org/10.1021/jp0345250

665. "Predicting Aqueous Solubilities from Aqueous Free Energies of Solvation and Experimental or Calculated Vapor Pressures of Pure Substances," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 119, 1661-1670 (2003).

• DOI:  http://dx.doi.org/10.1063/1.1579474 

666. "Small Representative Benchmarks for Thermochemical Calculations," B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A, 107, 8996-8999 (2003), erratum: 108, 1460 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp0379190/w22q
• DOI:  http://dx.doi.org/10.1021/jp0379190

667. "Sensitivity of Molecular Dynamics Simulations to the Choice of the X-ray Structure Used to Model an Enzymatic Reaction, "M. Garcia-Viloca, T. D. Poulsen, D. G. Truhlar, and J. Gao, Protein Science 13, 2341-2354 (2004).

•  DOI:  http://dx.doi.org/10.1110/ps.03504104

668. "The Relative Likelihood of Encountering Conical Intersections and Avoided Intersections on the Potential Energy Surfaces of Polyatomic Molecules," D. G. Truhlar and C. A. Mead, Physical Review A 68, 032501/1-2 (2003).

•  DOI:  http://dx.doi.org/10.1103/PhysRevA.68.032501

669. "Reaction-Path Energetics and Kinetics of the Hydride Transfer Reaction Catalyzed by Dihydrofolate Reductase," M. Garcia-Viloca, D. G. Truhlar, and J. Gao, Biochemistry, 42, 13558-13575 (2003).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?bi034824f/o2N9
• DOI:  http://dx.doi.org/10.1021/bi034824f

670. "A 'Path-by-Path' Monotone Extrapolation Sequence for Feynman Path Integral Calculations of Quantum Mechanical Free Energies'" S. L. Mielke and D. G. Truhlar, Chemical Physics Letters 378, 317-322 (2003).

•  DOI:  http://dx.doi.org/10.1016/j.cplett.2003.07.007

671. "Generalized Hybrid Orbital (GHO) Method for Combining Ab Initio Hartree-Fock Wave Functions with Molecular Mechanics," J. Pu, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry A, 108, 632-650 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp036755k/A26w
• DOI:  http://dx.doi.org/10.1021/jp036755k

672. "Benchmark Results for Hydrogen Atom Transfer Between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights," A. Dybala-Defratyka, P. Paneth, J. Pu, and D. G. Truhlar, Journal of Physical Chemistry A, 108, 2475-2486 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp037312j/z4U4
• DOI:  http://dx.doi.org/10.1021/jp037312j

673. "How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations," M. Garcia-Viloca, J. Gao, M. Karplus, and D. G. Truhlar, Science, 303, 186-195 (2004).

•  DOI:  http://dx.doi.org/10.1126/science.1088172

674. "Validation of Theoretical Methods for the Structure and Energy of Aluminum Nanoparticles," N. E. Schultz, G. Staszewska, P. Staszewski, and D. G. Truhlar, Journal of Physical Chemistry B, 108, 4850-4861 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp0370223/66jw
• DOI:  http://dx.doi.org/10.1021/jp0370223

675. "Army Ants Algorithm for Rare Even Sampling of Delocalized Nonadiabatic Transitions by Trajectory Surface Hopping and the Estimation of Sampling Errors by the Bootstrap Method," S. Nangia, A. W. Jasper, T. F. Miller III, and D. G. Truhlar, Journal of Chemical Physics, 120, 3586-3597 (2004).

• Final Author Version: final675.pdf
• DOI:  http://dx.doi.org/10.1063/1.1641019

676. "Calculation of Converged Rovibrational Energies and Partition Function for Methane using Vibrational-Rotational Configuration Interaction," A. Chakraborty, D. G. Truhlar, J. M. Bowman, and S. Carter, Journal of Chemical Physics, 121, 2071-2084 (2004).

• Final Author Version: final676.pdf
• DOI:  http://dx.doi.org/10.1063/1.11759627
• Erratum: 135, 119904 (2011)  http://dx.doi.org/10.1063/1.3630921

677. "Predicting Adsorption Coefficients at Air-Water Interfaces Using Universal Solvation and Surface Area Models," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 108, 12882-12897 (2004).

• Final Author Version: final677.pdf
• Final Author Supporting Information : finalSI677.pdf
• DOI: http://dx.doi.org/10.1021/jp037210t

678. "Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Model," J. A. Kalinowski, B. Lesyng, J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 108, 2545-2549 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp037288+/e7d8
• DOI:  http://dx.doi.org/10.1021/jp037288+

679. "Non-Born-Oppenheimer Trajectories with Self-Consistent Decay of Mixing," C. Zhu, A. W. Jasper, and D. G. Truhlar, Journal of Chemical Physics 120, 5543-5557 (2004).

•  DOI:  http://dx.doi.org/10.1063/1.1648306

680. "Tests of Second-Generation and Third-Generation Density Functionals for Thermochemical Kinetics, " Y. Zhao, J. Pu, B. J. Lynch and D. G. Truhlar, Phys. Chem. Chem. Phys. 6, 673-676 (2004).

• Final Author Version: final680.pdf
• Electronic Reprints URL:  http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/CP/2004/b316260e.PDF
• DOI:  http://xlink.rsc.org/?DOI=b316260e
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.
• PDF file of article
• PDF file of electronic supplementary information

681. "Development and Assessment of a New Hybrid Density Functional Method for Thermochemical Kinetics," Y. Zhao, B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A 108, 2715-2719 (2004)

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp049908s/r55q
• DOI:  http://dx.doi.org/10.1021/jp049908s

682. "Efficient Molecular Mechanics for Chemical Reactions: Multiconfiguration Molecular Mechanics using Partial Electronic Structure Hessians," H. Lin, J. Pu, T. V. Albu, and D. G. Truhlar, Journal of Physical Chemistry A 108, 4112-4124 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp049972+/s2G5
• DOI:  http://dx.doi.org/10.1021/jp049972+

683. "New Universal Solvation Model and Comparison of the Accuracy of Three Continuum Solvation Models, SM5.42R, SM5.43R, and C-PCM, in Aqueous Solution and Organic Solvents and for Vapor Pressures," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 108, 6532-6542 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp0496295/N8gL
• DOI:  http://dx.doi.org/10.1021/jp0496295

684. "Combining Self-Consistent-Charge Density-Functional Tight-binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid orbital (GHO) Method," J. Pu, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry A 108, 5454-5463 (2004).

• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp049529z/m4oB
• DOI:  http://dx.doi.org/10.1021/jp049529z

685. "Computation of Equilibrium Oxidation and Reduction Potentials for Reversible and Dissociative Electron-Transfer Reactions in Solution," P. Winget, C. J. Cramer, D. G. Truhlar, Theoretical Chemistry Accounts, 112, 217-227 (2004). (Jean-Louis Rivail Honorary Issue)

• DOI:  http://dx.doi.org/10.1007/s00214-004-0577-0
• Unpublished erratum: 685U.docx

686. "Doubly Hybrid DFT: New Multi-Coefficient Correlation and Density Functional Methods for Thermochemistry and Thermochemical Kinetics," Y. Zhao, B. J. Lynch, and D. G. Truhlar. Journal of Physical Chemistry A 108, 4786-4791 (2004).

• Final Author Version: final686.pdf
• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp049253v/T59w
• DOI:  http://dx.doi.org/10.1021/jp049253v

687. "Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories," C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, Journal of Chemical Physics 121, 7658-7670 (2004).

• Final Author Version: final687.pdf
• DOI:  http://dx.doi.org/10.1063/1.1793991

688. "Analytic Potential Energy Functions for Aluminum Clusters," A. W. Jasper, P. Staszewski, G. Staszewska, N. E. Schultz, and D. G. Truhlar, J. Phys. Chem. B 108, 8996-9010 (2004).

• Final Author Version final688.pdf
• Electronic Reprints URL http://pubs.acs.org/cgi-bin/download.pl?jp049164i/t6W5
• DOI: http://dx.doi.org/10.1021/jp049253v

689. "New Effective Core Method (Effective Core Potential and Valence Basis Set) for Aluminum Clusters and Nanoparticles and Al Molecules Containing C, H, and O," N. E. Schultz and D. G. Truhlar, Journal of Chemical Theory and Computation 1, 41-53 (2005).

• DOI: http://dx.doi.org/10.1021/ct0400018

690. "Ensemble-Averaged Variational Transition State Theory with Optimized Multidimensional Tunneling for Enzyme Kinetics and Other Condensed-Phase Reactions," D. G. Truhlar, J. Gao, M. Garcia-Viloca, C. Alhambra, J. Corchado, M. L. Sanchez, and T. D. Poulsen, International Journal of Quantum Chemistry 100, 1136-1152 (2004). (Proceedings of the 2004 Sanibel Symposium).

•  DOI: http://dx.doi.org/10.1002/qua.20205
• Unpublished Erratum: 690U.pdf

691. "Introductory Lecture: Nonadiabatic Effects in Chemical Dynamics," A. W. Jasper, C. Zhu, S. Nangia, and D. G. Truhlar, Faraday Discussions 127, 1-22 (2004).

• DOI: http://dx.doi.org/10.1039/b405601a
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

692. "Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 108, 6908-6918 (2004).

• Final Author Version: final692.pdf
• Electronic Reprints URL  http://pubs.acs.org/cgi-bin/download.pl?jp048147q/38Tt
• DOI:  http://dx.doi.org/10.1021/jp048147q

693. "Many-Body Tight-Binding Model for Aluminum Nanoparticles," G. Staszewska , P. Staszewski , N. E. Schultz, and Donald G. Truhlar, Physical Review B 71, 045423/1-14 (2005), erratum: 73, 39903/1 (2006).

• Final Author Version final693.pdf
• DOI: http://dx.doi.org/10.1021/jp049253v

694. "Accurate Vibrational-Rotational Partition Functions and Standard-State Free Energy Values for H2O2 from Monte Carlo Path-Integral Calculations," V. A. Lynch, S. L. Mielke, and D. G. Truhlar,  Journal of Chemical Physics 121, 5148-5162 (2004).

• Final Author Version: final694.pdf
• Final Author Supporting Information: final694s.pdf
• DOI: http://dx.doi.org/10.1063/1.1782511

695. "Use of Block Hessians for the Optimization of Molecular Geometries," J. Pu and D. G. Truhlar, Journal of Computational and Theoretical Chemistry 1, 54-60 (2005).

• Final Author Version: final695.pdf
• DOI:  http://dx.doi.org/10.1021/ct0400020

696. "Variational Transition State Theory," B. C. Garrett and D. G. Truhlar, see no. 75 in chapter list.

697. "Accurate Partial Atomic Charges for High-Energy Molecules Using Class IV Charge Models with the MIDI! Basis Set," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 113, 133-151 (2005).

• Final Author Version: final697.pdf
• DOI: http://dx.doi.org/10.1007/s00214-004-0624-x

698. "Density-Functional Theory and Hybrid| Density-Functional Theory Continuum Solvation Models for Aqueous and Organic Solvents: Universal SM5.43 and SM5.43R Solvation Models for any Fraction of Hartree-Fock Exchange," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 113,107-131 (2005).

• DOI: http://dx.doi.org/10.1007/s00214-004-0614-z

699. "Conical Intersections and Semiclassical Trajectories: Comparison to Accurate Quantum Dynamics and Analyses of the Trajectories," A. W. Jasper and D. G. Truhlar, J. Chem. Phys. 122, 044101/1-16 (2005).

• DOI: http://dx.doi.org/10.1063/1.1829031

700. "The 6-31B(d) Basis Set and the BMC-QCISD and BMC-CCSD Multi-Coefficient Correlation Methods," B. J. Lynch, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 1643-1649 (2005).

• Final Author Version: final700.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp045847m/Y43o
• DOI:  http://dx.doi.org/10.1021/jp045847m

701. "Multi-Coefficient Extrapolated Density Functional Theory for Thermochemistry and Thermochemical Kinetics, " Y. Zhao, B. J. Lynch, and D. G. Truhlar, Physical Chemistry Chemical Physics 7, 43-52 (2005).

• Final Author Version: final701.pdf
• Electronic Reprints URL:  http://www.rsc.org/CFmuscat/intermediate_abstract.cfm?FURL=/ej/CP/2005/b416937a.PDF
• DOI:  http://xlink.rsc.org/?DOI=b416937a
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.
• PDF file of article
• PDF file of electronic supplementary information

702. "Benchmark Calculations of Reaction Energies, Barrier Heights, and Transition State Geometries for Hydrogen Abstraction from Methanol by a Hydrogen Atom," J. Pu and D. G. Truhlar, Journal of Physical Chemistry A 109, 773-778 (2005).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp045574v/y48A
• DOI: http://dx.doi.org/10.1021/jp045574v

703. "Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Their Use to Test Density Functional Theory," Y. Zhao, N. Gonz?lez-Garc?a, and D. G. Truhlar, Journal of Physical Chemistry A 109, 2012-2018 (2005), 110, 4942(E) (2006).

• Final Author Version: final703.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp045141s/u44o
• DOI:  http://dx.doi.org/10.1021/jp045141s

704. "Quantum Mechanical Reaction Rate Constants by Vibrational Configuration Interaction. Application to the OH + H2 -> H2O + H Reaction as a Function of Temperature," A. Chakraborty and D. G. Truhlar, Proceedings of the National Academy of Sciences, U.S.A. 102, 6744-6749 (2005). (Special Feature issue on Chemical Theory and Computation)

• Final Author Version: final704.pdf
• Electronic Reprints URL:  http://www.pnas.org/cgi/doi/10.1073/pnas.0408048102
• DOI: http://dx.doi.org/10.1073/pnas.0408048102

705. "Analytic Potential Energy Functions for Simulating Aluminum Nanoparticles," A. W. Jasper, N. E. Schultz, and D. G. Truhlar, Journal of Physical Chemistry B 109, 3915-3920 (2005).

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp044805v/Q3ec
• DOI:  http://dx.doi.org/10.1021/jp044805v

706. "Temperature Dependence of Carbon-13 Kinetic Isotope Effects of Importance to Global Climate Change," H. Lin, Y. Zhao, B. A. Ellingson, J. Pu, and D. G.  Truhlar, Journal of the American Chemical Society 127, 2830-2831 (2005).

• DOI:  http://pubs3.acs.org/acs/journals/doilookup?in_doi=10.1021/ja0434026

707. "Redistributed Charge and Dipole Schemes for Combined Quantum Mechanical and Molecular Mechanical Calculations," H. Lin and D. G. Truhlar, Journal of Physical Chemistry A 109, 3991-4004 (2005).

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp0446332/K3yG
• DOI:  http://dx.doi.org/10.1021/jp0446332

708. "Generalized Hybrid Orbital Method for Combined Quantum Mechanical and Molecular Mechanical Calculations Based on Density Functional Theory and Hybrid Density Functional Theory," J. Pu, J. Gao, and D. G. Truhlar, Chem. Phys. Chem. 6, 1853-1865 (2005). (Special issue: Michele Parrinello Festschrift)

709. "Benchmark Databases for Nonbonded Interactions and Their Use to Test Density Functional Theory," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 1, 415-432 (2005).

• Final Author Version: final709.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?ct049851d/C7xV
• DOI:  http://dx.doi.org/10.1021/ct049851d

710. "Small Temperature Dependence of the Kinetic Isotope Effect for the Hydride Transfer Reaction Catalyzed by Escherichia coli,Dihydrofolate Reductase," J. Pu, S. Ma, J. Gao, and D. G. Truhlar, Journal of Physical Chemistry B 109, 8551-8556 (2005).

• Final Author Version: final710.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp051184c/L4vL
• DOI:  http://dx.doi.org/10.1021/jp051184c

711. "Dependence of Transition State Structure on Substrate: The Intrinsic C-13 Kinetic Isotope Effect is Different for Physiological and Slow Substrate of the Ornithine Decarboxylase Reaction Because of Different Hydrogen Bonding Structures," D. Sicinska, D. G. Truhlar, and P. Paneth, Journal of the American Chemical Society 127, 5414-5422 (2005).

• | DOI:  http://dx.doi.org/10.1021/ja042298p

712. "Databases for Transition Element Bonding: Metal-Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations," N. E. Schultz, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 4388-4403 (2005).

• Final Author Version: final712.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp0504468/D7Zb
• DOI:  http://dx.doi.org/10.1021/jp0504468

713. "The Design of Density Functionals that are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions," Y. Zhao and D. G.. Truhlar, Journal of Physical Chemistry A 109, 5656-5667 (2005).

• Final Author Version: final713.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp050536c/Q4b6
• DOI: http://dx.doi.org/10.1021/jp050536c

714. "Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching," C. Zhu, A. W. Jasper, and D. G. Truhlar, Journal of Chemical Theory and Computation 1, 527-540 (2005).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct050021p/P85b
• DOI: http://dx.doi.org/10.1021/ct050021p

715."Multi-Coefficient Extrapolated DFT Studies of pi ... pi Interactions: The Benzene Dimer," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 109, 4209-4212 (2005).

• Final Author Version: final715.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp050932v/92EL
• DOI:  http://dx.doi.org/10.1021/jp050932v

716. "Non-Born-Oppenheimer Molecular Dynamics," A. W. Jasper, S. Nangia, C. Zhu, and D. G. Truhlar, Accounts of Chemical Research 39, 101-108 (2006). (Invited article for a special issue on computational and theoretical chemistry)

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?ar040206v/K3DL
• DOI: http://dx.doi.org/10.1021/ar040206v

717."High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer-Gwinn Approximations," V. A. Lynch, S. L. Mielke, and D. G. Truhlar, Journal of Physical Chemistry A 109, 10092-10099 (2005), erratum: 110, 5965 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl? jp051742n/G4SxL
• DOI: http://dx.doi.org/10.1021/jp051742n

718."How Well Can New-Generation Density Functional Methods Describe Stacking Interactions in Biological Systems?" Y. Zhao and D. G. Truhlar, Phys. Chem. Chem. Phys. 7, 2701-2705 (2005).

• Final Author Version: final718.pdf
• DOI: http://www.rsc.org/publishing/journals/CP/article.asp?doi=B507036H
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

719. "Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their use for Validation of Hybrid DFT and Ab Initio Methods," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 109, 6624-6627 (2005).

• Final Author Version: final719.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp052571p/L5hx
• DOI:  http://dx.doi.org/10.1021/jp052571p

720. "How Well Can Density Functional Methods Describe Hydrogen Bonds to pi Acceptors?" Y. Zhao, O. Tishchenko, and D. G. Truhlar, Journal of Physical Chemistry B 109, 19046-19051 (2005).

• Final Author Version: final720.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp0534434/c5V7
• DOI:  http://dx.doi.org/10.1021/jp0534434

721.   "Improved Density Functionals for Water," E. E. Dahlke and D. G. Truhlar, Journal of Physical Chemistry B 109, 15677-15683 (2005).

• Final Author Version: final721.pdf
• DOI:  http://dx.doi.org/10.1021/jp052436c

722.  "QM/MM: What Have We Learned, Where are We, and Where Do We Go from Here?" H. Lin and D. G. Truhlar, Theoretical Chemistry Accounts 117, 185-199 (2007). (Keynote paper in the Proceedings of the Tenth Electronic Computational Chemistry Conference)

• DOI: http://dx.doi.org/10.1007/s00214-006-0143-z

723. "A New Algorithm for Efficient Direct Dynamics Calculations of Large- Curvature Tunneling and Its Application to Radical Reactions with 9-15 Atoms," A. Fern?ndez-Ramos and D. G. Truhlar, Journal of Chemical Theory and Computation 1, 1063-1078 (2005).

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?ct050153i/H3om
• DOI:  http://dx.doi.org/10.1021/ct050153i

724. "Electronic Decoherence Time for Non-Born-Oppenheimer Trajectories," A. W. Jasper and D. G. Truhlar, Journal of Chemical Physics, 123, 64103/1-4 (2005).

• DOI: http://dx.doi.org/10.1063/1.1995695

725."SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute-Water Clusters," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 1, 1133-1152 (2005).

• Final Author Version: final725.pdf
• Final Author Supporting Information: final725SI.pdf
• DOI: http://dx.doi.org/10.1021/ct050164b

726.  "Nonperfect Synchronization of Reaction Center Rehybridization in the Transition State of the Hydride Transfer Catalyzed by Dihydrofolate Reductase" J. Pu, S. Ma, M. Garcia-Viloca, J. Gao, D. G. Truhlar, and A. Kohen, Journal of the American Chemical Society 127, 14879-14886 (2005).

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?ja054170t/K5dv
• DOI:  http://dx.doi.org/10.1021/ja054170t

727. "Density functional for Inorganometallic and Organometallic Chemistry," N. E. Schultz, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 109, 11127-11143 (2005).

• Final Author Version: final727.pdf
• DOI: http://dx.doi.org/10.1021/jp0539223

728. "Potential of Mean Force Calculation for the Proton and Hydride Transfer Reactions Catalyzed by Medium Chain Acyl-Coa Dehydrogenase: The Effect of Mutations on Enzyme Catalysis," S. Bhattacharyya, S. Ma, M. T. Stankovich, D. G. Truhlar, and J. Gao, Biochemistry 44, 16549-16563 (2005).

• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?bi051630m/c4sZ
• DOI:  http://dx.doi.org/10.1021/bi051630m
• Unpublished Corrections: 732C.pdf
• This manuscript, in the accepted version, is now available free as manuscript NIHMS60097 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2527473/. In general we recommend accessing the published version if possible rather than than the accepted version, because we some times make post-acceptance corrections at the galley stage.

729. "An Exchange-Correlation Functionals with Broad Accuracy for Metallic and Nonmetallic Compounds, Kinetics, and Noncovalent Interactions," Y. Zhao, N. E. Schultz, and D. G. Truhlar, Journal of Chemical Physics 123, 161103/1-4 (2005). (communication)

• Final Author Version: final729.pdf
• DOI: http://dx.doi.org/10.1063/1.2126975

730. "Combined Valence Bond-Molecular Mechanics Potential Energy Surface and Direct Dynamics Study of Rate constants and Kinetic Isotope Effects for the H + C2H6 Reaction," A. Chakraborty, Y. Zhao, H. Lin, and D. G. Truhlar, Journal of Chemical Physics 124, 044315/1-044315/14 (2006).

• Author complimentary copy and supporting information Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2132276

731. "Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near a Conical Intersection and along a Photodissociation Coordinate in Ammonia," S. Nangia, D. G. Truhlar, M. J. McGuire, and P. Piecuch, Journal of Physical Chemistry A 109, 11647-11650 (2005). (Letter)

• Final Author Version: final731.pdf
• Final Author Supporting Information: final731SI.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp0556355/L2cu
• DOI:  http://dx.doi.org/10.1021/jp0556355

732. "Adding Explicit Solvent Molecules to Continuum Solvent Calculations for the Calculation of Aqueous Acid Dissociation Constants," C. P. Kelly, C. J. Cramer, D. G. Truhlar, Journal of Physical Chemistry A 110, 2493-2499 (2006).

• Final Author Version: final732.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp055336f/U4a9
• DOI: http://dx.doi.org/10.1021/jp055336f
• Unpublished Corrections: 732C.pdf
• This manuscript, in the accepted version, is now available free as manuscript NIHMS60100 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2528253/. In general we recommend accessing the published version if possible rather than than the accepted version, because we some times make post-acceptance corrections at the galley stage.

733. "Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions, " Y. Zhao, N. E. Schultz, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 364-382 (2006).

• Final Author Version: final733.pdf
• Final Author Supporting Information: final733SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct0502763/x7oZ
• DOI: http://dx.doi.org/10.1021/ct0502763

734. "Transferability of Orthogonal and Nonorthogonal Tight Binding Models for Aluminum Clusters and Nanoparticles," Ahren W. Jasper, Nathan E. Schultz, and Donald G. Truhlar, Journal of Chemical Theory and Computation 3, 210-218 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600261s/d7ra
• DOI: http://dx.doi.org/10.1021/ct600261s

735. "Critical Properties of Al," D. Bhatt, A. W. Jasper, N. E. Schultz, J. I. Siepmann, and D. G. Truhlar, Journal of the American Chemical Society 128, 4224-4225 (2006). (Communication)

• DOI: http://dx.doi.org/10.1021/ja0577950

736. "Direct Calculation of Coupled Diabatic Potential Energy Surfaces for Ammonia and Mapping of a Four-Dimensional Conical Intersection Seam," S. Nangia and D. G. Truhlar, Journal of Chemical Physics 124, 124309/1-13 (2006).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2168447

737. "Predicting Aqueous Free Energies of Solvation as Functions of Temperature, " A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 110, 5665-5675 (2006).

• Final Author Version: final737.pdf
• Final Author Supporting Information: final737SI.pdf
• DOI: http://dx.doi.org/10.1021/jp057264y

738. "Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 110, 5121-5129 (2006).

• Final Author Version: final738.pdf
• Final Author Supporting Information: final738-SI.pdf
• DOI: http://dx.doi.org/10.1021/jp060231d

739. "Converged Vibrational Energy Levels and Quantum Mechanical Vibrational Partition Function of Ethane," A. Chakraborty and D. G. Truhlar, Journal of Chemical Physics 124, 184310/1-6 (2006).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2193521

740. "Searching for Saddle Points by Using the Nudged Elastic Band Method: An Implementation for Application to Gas-Phase Systems," N. González-García, J. Pu, A. González-Lafont, J. M. Lluch, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 895-904 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct060032y/v6sL
• DOI: http://dx.doi.org/10.1021/ct060032y
• Unpublished erratum: 740U.pdf

741. "Modeling of Bimolecular Reactions," A. Fernández-Ramos, J. A. Miller, S. J. Klippenstein, and D. G. Truhlar, Chemical Reviews 106, 4518-4584 (2006).

• PDF Version: 741.pdf
• DOI: http://dx.doi.org/10.1021/cr050205w
• Unpublished erratum: 741U.pdf

742. "Assessment of Model Chemistries for Noncovalent Interactions," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation, 2, 1009-1018 (2006).

• Final Author Version: final742.pdf
• Final Author Supporting Information: final742-SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct060044j/x5hs
• DOI: http://dx.doi.org/10.1021/ct060044j

743. "Comparative Assessment of DFT Methods for 3d Transition Metal Chemistry," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 124, 224105/1-6 (2006).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2202732

744. "Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on An Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 110, 16066-16081 (2006).

• Final Author Version: final744.pdf
• Final Author Supporting Information: final744SI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp063552y/n6e9
• DOI: http://dx.doi.org/10.1021/jp063552y

745. "Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters," E. A. Dahlke and D. G. Truhlar, Journal of Physical Chemistry B 110, 10595-10601 (2006).

• Final Author Version: final745.pdf
• Final Author Supporting Information: final745SI.pdf
• DOI: http://dx.doi.org/10.1021/jp061039e

746. "Statistical Thermodynamics of Bond Torsional Modes. Tests of Separable, Almost-Separable and Improved Pitzer-Gwinn Approximations", B. A. Ellingson, V. A. Lynch, S. L. Mielke, and D. G. Truhlar, Journal of Chemical Physics 125, 84305/1-17 (2006).

• Author complimentary copy and supporting information Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2219441
• Unpublished erratum: 746U.pdf

747. "Hydride Transfer Reaction Catalyzed by Hyperthermophilic Dihydrofolate Reductase is Dominated by Quantum Mechanical Tunneling and is Promoted by Both Inter- and Intramolecular Correlated Motions," J. Pang, J. Pu, J. Gao, D. G. Truhlar, and R. Allemann, Journal of the American Chemical Society 128, 8015-8023 (2006).

• DOI: http://dx.doi.org/10.1021/ja061585l

748. "Multidimensional Tunneling, Recrossing, and the Transmission Coefficient for Enzymatic Reactions,” J. Pu, J. Gao, and D. G. Truhlar, Chemical Reviews 106, 3140-3169 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr050308e/87LG
• DOI: http://dx.doi.org/10.1021/cr050308e
• Unpublished erratum: 748U.pdf

749. "Mechanisms and Free Energies of Enzymatic Reactions", J. Gao, S. Ma, D. T. Major, K. Nam, J. Pu, and D. G. Truhlar, Chemical Reviews 106, 3188-3209 (2006).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr050293k/o6tu
• DOI: http://dx.doi.org/10.1021/cr050293k

750. "Density Functionals for Noncovalent Interaction Energies of Biological Importance," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 289-300 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct6002719/L4BA
• DOI: http://dx.doi.org/10.1021/ct6002719

751. "Assessment of Density Functionals for Pi Systems: Energy Differences between Cumulenes and Poly-ynes, Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes, and Proton Affinities of Conjugated Schiff Bases ," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 110, 10478-10486 (2006).

• Final Author Version: final751.pdf
• DOI: http://dx.doi.org/10.1021/jp0630626

752. "Valence Bond Theory for Chemical Dynamics." D. G. Truhlar, Journal of Computational Chemistry 28, 73-86 (2007). (invited essay for special issue on "90 Years of Chemical Bonding")

753. "Multi-Configuration Molecular Mechanics Based on Combined Quantum Mechanical and Molecular Mechanical Calculations," H. Lin, Y. Zhao, O. Tishchenko, and D. G. Truhlar, Journal of Chemical Theory and Computation 2, 1237-1254 (2006).

• Final Author Version: 753FAV.pdf
• Final Author Supporting Information: 753S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600171u/q4gr
• DOI: http://dx.doi.org/10.1021/ct600171u

754. "Optimizing the Performance of the Multiconfiguration Molecular Mechanics Method," O. Tishchenko and D. G. Truhlar, Journal of Physical Chemistry A 110, 13530-13536 (2006).

• Final Author Version: 754FAV2.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp0640833/S7GU
• DOI: http://dx.doi.org/10.1021/jp0640833

755. "Phase Behavior of Elemental Aluminum using Monte Carlo Simulations," D. Bhatt, N. E. Schultz, A. W. Jasper, J. I. Siepmann, D. G. Truhlar, Journal of Physical Chemistry B 110, 26135-26142 (2006).

• Final Author Version: final755.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp064169w/b4uJ
• DOI: http://dx.doi.org/10.1021/jp064169w

756. "PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling," N. E. Schultz, B. F. Gherman, C. J. Cramer, and D. G. Truhlar , Journal of Physical Chemistry B 110, 24030-24036 (2006).

• DOI: http://dx.doi.org/10.1021/jp064467t

757. "A Molecular Quantum Well at the C60/Au(111) Interface," X.-Y. Zhu, G. Dutton, D. P. Quinn, C. D. Lindstrom, N. E. Schultz, and D. G. Truhlar, Physical Review B 74, 241401/1-4 (2006). (Rapid Communication)

• URL: http://link.aps.org/abstract/PRB/v74/e241401
• DOI: http://dx.doi.org/10.1103/PhysRevB.74.241401

758. "Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters" E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 46-53 (2007) .

• Final Author Version: 758FAV.pdf
• Final Author Supporting Information: 758FAV_SI.pdf
• DOI: http://dx.doi.org/10.1021/ct600253j

759. "A New Local Density Functional for Main Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions" Y. Zhao, D. G. Truhlar, Journal of Chemical Physics 125, 194101/1-18 (2006).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• URL: http://link.aip.org/link/?JCP/125/194101
• DOI: http://dx.doi.org/10.1063/1.2370993
• Unpublished erratum: 759U.pdf

760. “Nonadiabatic effects in C-Br Bond Scission in the Photodissociation of Bromoacetyl Chloride”, R. Valero and D.G. Truhlar, Journal of Chemical Physics 125, 194305/1-22 (2006).

• Author complimentary copy Copyright (2006) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• URL: http://link.aip.org/link/?JCP/125/194305
• DOI: http://dx.doi.org/10.1063/1.2363991

761. “Benchmarking Approximate Density Functional Theory for s/d Excitation Energies in 3d Transition Metal Cations”, N. Schultz, Y. Zhao, and D.G. Truhlar, Journal of Computational Chemistry 29, 185-189 (2008).

762. “Single-Ion Solvation Free Energies and the Normal Hydrogen Electrode Potential in Methanol, Acetonitrile, and Dimethyl Sulfoxide”, C.P. Kelly, C.J. Cramer, and D.G. Truhlar, Journal of Physical Chemistry B 111, 408-422 (2007).

• Final Author Version: 762FAV.pdf
• Final Author Supporting Information: 762S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp065403l/L8ms
• DOI: http://dx.doi.org/10.1021/jp065403l
• Unpublished Corrections: 732C.pdf
• This manuscript, in the accepted version, is now available free as manuscript NIHMS60109 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2528251/. In general we recommend accessing the published version if possible rather than than the accepted version, because we some times make post-acceptance corrections at the galley stage.

763. "Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 569-582 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600281g/G2Rp
• DOI: http://dx.doi.org/10.1021/ct600281g
• Final Author Version: 763FAV.pdf
• Supporting Information: 763S.pdf
• Unpublished Correction: 763C.pdf

764. "How Well Can New-Generation Density Functional Methods Describe Protonated Epoxides Where Older Functionals Fail?" Y. Zhao and D. G. Truhlar, Journal of Organic Chemistry 72, 295-298 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jo061863z/v2xY
• DOI: http://dx.doi.org/10.1021/jo061863z

765. "A Density Functional Theory that Accounts for Medium-Range Correlation Energies in Organic Chemistry," Y. Zhao and D. G. Truhlar, Organic Letters 8, 5753-5755 (2006).

• Final Author Version: 765FAV.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ol062318n/t5Et
• DOI: http://dx.doi.org/10.1021/ol062318n

766. "Computational Requirements for Simulating the Structures and Proton Activity of Silicaceous Materials," Y. Zhang, Z. H. Li, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 593-604 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct6002884/48iu
• DOI: http://dx.doi.org/10.1021/ct6002884

767. "Improved Direct Diabatization and Fitting of Coupled Potential Energy Surfaces for the Photodissociation of Ammonia," Z. H. Li, R. Valero, and D. G. Truhlar, Theoretical Chemistry Accounts 118, 9-24 (2007). (Fernando Bernardi Memorial Issue).

• Final Submitted Version: 767fin.pdf
• Final Author Supporting Information: 767S.pdf
• DOI: http://dx.doi.org/10.1007/s00214-006-0237-7
• Online first version: 767OnlineFirst.pdf

768. "Global Potential Energy Surfaces with Correct Permutation Symmetry by Multi-Configuration Molecular Mechanics," O. Tishchenko  and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 938-948 (2007).

• Final Author Version: Final768.pdf
• Final Author Supporting Information: 768SI.pdf

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct600315h/x3KT
• DOI: http://dx.doi.org/10.1021/ct600315h

769. "Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations," A. Heyden, H. Lin, and D. G. Truhlar, Journal of Physical Chemistry B 111, 2231-2241 (2007).

• Final Submitted Version: 769fin.pdf
• Final Submitted Supporting Information: 769finSI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp0673617/X7oz
• DOI: http://dx.doi.org/10.1021/jp0673617

770. "Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States," Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 110, 13126-13130 (2006).

• Final Author Version: 770FAV.pdf
• Final Author Supporting Information: 770S.pdf
• DOI: http://dx.doi.org/10.1021/jp066479k
• Unpublished Erratum: 770U.pdf

771. "Computational Electrochemistry: The Aqueous Ru³⁺ | Ru²⁺ Reduction Potential,” P. Jaque, A.V. Marenich, C. J. Cramer, and D. G. Truhlar,  Journal of Physical Chemistry C 111, 5783-5799 (2007).

• Final Submitted Version: 771fin.pdf
• Final Submitted Supporting Information: 771finSI.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp066765w/o76o
• DOI: http://dx.doi.org/10.1021/jp066765w

772. "The Concept of Resonance," D. G. Truhlar, Journal of Chemical Education 84, 781-782 (2007).

• Reprint: 772.pdf

773. "The M06 Suite of Density Functionals for Main Group Thermochemistry, Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06 Functionals and Twelve Other Functionals," Y. Zhao and D. G. Truhlar, Theoretical Chemistry Accounts 120, 215-241 (2008) (Contribution to the Mark S. Gordon 65th Birthday Festschrift Issue). Erratum: 119, 525 (2008).

• DOI: http://dx.doi.org/10.1007/s00214-007-0310-x
• PDF file 773.pdf
• Supplementary material: 773S.pdf
• Erratum: 773E.pdf
• Unpublished Erratum: 773U.pdf

774. "Aggregation of Alkyllithiums in Tetrahydrofuran," L. M. Pratt, D. G. Truhlar, C. J. Cramer, S. R. Kass, J. D. Thompson, and J. D. Xidos, Journal of Organic Chemistry 72, 2962-2966 (2007).

• DOI: http://dx.doi.org/10.1021/jo062557o

775. "Thermochemical Kinetics of Hydrogen-Atom Transfers Between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 111, 4632-4642 (2007).

• Final Author Version: 775FAV.pdf
• DOI: http://dx.doi.org/10.1021/jp070252n
• Unpublished Corrections: 775C.pdf

776. "Attractive Noncovalent Interactions in Grubbs Second-Generation Ru Catalysts for Olefin Metathesis," Y. Zhao and D. G. Truhlar, Organic Letters 9, 1967-1970 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ol0705548/98kE
• DOI: http://dx.doi.org/10.1021/o10705548  

777. "Symmetry Numbers and Chemical Reaction Rates," A. Fernández-Ramos, B. A. Ellingson, R. Meana-Pañeda, J. M. C. Marques and D. G. Truhlar, Theoretical Chemistry Accounts 118, 813-826 (2007).

778. "Coupling of Hydrogenic Tunneling to Active-Site Motion in the Hydrogen Radical Transfer Catalyzed by a Coenzyme B₁₂-Dependent Mutase ," A. Dybala-Defratyka, P. Paneth, R. Banerjee and D. G. Truhlar, Proceedings of the National Academy of Sciences of the U.S.A. 104, 10774-10779 (2007).

779. "Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Moller-Plesset Perturbation Theory Energies for Large Water Clusters" E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 1342-1348 (2007).

• Final Author Version: 779-FAV.pdf
• Final Author Supporting Information: 779S.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700057x/G5Gj
• DOI: http://dx.doi.org/10.1021/ct700057x

780. "Self-Consistent Polarization of the Boundary in the Redistributed Charge and Dipole Scheme for Combined Quantum Mechanical and Molecular Mechanical Calculations," Y. Zhang, H. Lin, D. G. Truhlar, Journal of Chemical Theory and Computation 3, 1378-1398 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7000107/u6Ju
• DOI: http://dx.doi.org/10.1021/ct7000107

781. "Combined Quantum Mechanical Molecular Mechanical Simulations of One- and Two-Electron Reduction Potentials,of Flavin Cofactor in Water, Medium-Chain Acyl-CoA Dehydrogenase and Cholesterol Oxidase," S. Bhattacharyay, M. T. Stankovich, D. G. Truhlar, and J. Gao, Journal of Physical Chemistry A 111, 5729-5742 (2007) .

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp071526+/b23G
• DOI: http://dx.doi.org/10.1021/jp071526+

782. "Size-Selective Supramolecular Chemistry in a Hydrocarbon Nanoring," Y. Zhao and D. G. Truhlar, Journal of the American Chemical Society 129, 8440-8442 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja071884q/k26T
• DOI: http://dx.doi.org/10.1021/ja071884q

783. “A Diabatic Representation Including Both Valence Nonadiabatic Interactions and Spin-Orbit Effects for Reaction Dynamics”, R. Valero and D.G. Truhlar, Journal of Physical Chemistry A 111, 8536-8551 (2007).

• Final Author Version: 783_FAV.pdf
• Electronic Reprints URL:  http://pubs.acs.org/cgi-bin/download.pl?jp072590u/J3ST
• DOI: http://dx.doi.org/10.1021/jp072590u

784. "Multi-Coefficient Gaussian-3 Calculation of the Rate Constant for the OH + CH4 Reaction and its 12C/13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment," B. A. Ellingson, J. Pu, H. Lin, Y. Zhao, and D. G. Truhlar, Journal of Physical Chemistry A 111, 11706-11717 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp072843j/S4JC
• DOI: http://dx.doi.org/10.1021/jp072843j

785. "Explanation of the Unusual Temperature Dependence of the Atmospherically Important OH + H2S -> H2O + SH Reaction and Prediction of the Rate Constant at Combustion Temperatures," B. A. Ellingson, and D. G. Truhlar, Journal of the American Chemical Society 129, 12765-12771 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja072538b/p3Ly
• DOI: http://dx.doi.org/10.1021/ja072538b

786. "Structures, Rugged Energetic Landscapes, and Nanothermodynamics of Aln (2 ≤ n ≤ 65) Particles," Z. H. Li, A. W. Jasper, and D. G. Truhlar, Journal of the American Chemical Society 129, 14899-14910 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja073129i/Y43G
• DOI: http://dx.doi.org/10.1021/ja073129i

787. "Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface," Titus V. Albu, J. Espinosa-García, D. G. Truhlar, Chemical Reviews 107, 5101-5132 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?cr078026x/J8om
• DOI: http://dx.doi.org/10.1021/cr078026x

788. "Reactions of Hydrogen Atom with Hydrogen Peroxide," B. A. Ellingson, D. P. Theis, O. Tishchenko, J. Zheng, and D. G. Truhlar, J. Phys. Chem. A 111, 13554-13566 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp077379x/o3TH
• DOI: http://dx.doi.org/10.1021/jp077379x

789. "Self-consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges," A. Marenich, R. Olson, C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2011-2033 (2007). (Special issue on Polarization)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001418/W6Va
• DOI: http://dx.doi.org/10.1021/ct7001418

791. "Free Energies of Formation of Metal Clusters and Nanoparticles from Molecular Simulations: Aln with n = 2-60," Z. H. Li, D. Bhatt, N. E. Schultz, J. I. Siepmann, and D. G. Truhlar, Journal of Physical Chemistry C 111, 16227-16242 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp073559v/K57Q
• DOI: http://dx.doi.org/10.1021/jp073559v

792. "Synthetic Efficiency in Enzyme Mechanisms Involving Carbocations: Aristolochene Synthase," R. K. Allemann, N. J. Young, S. Ma, D. G. Truhlar, J. Gao, Journal of the American Chemical Society 129, 13008-13013 (2007).

• This manuscript, in the accepted version, is now available free as manuscript NIHMS60106 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2528250/. In general we recommend accessing the published version if possible rather than than the accepted version, because we some times make post-acceptance corrections at the galley stage.

793. "Charge Model 4 and Intramolecular Charge Polarization," R. M. Olson, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2046-2054 (2007).

• Final Author Version: Final793.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001607/44Zq
• DOI: http://dx.doi.org/10.1021/ct7001607

794. "Polarization Effects in Aqueous and Nonaqueous Solutions," A. V. Marenich, R. M. Olson, A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 3, 2055-2067 (2007).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7001539/P5CL
• DOI: http://dx.doi.org/10.1021/ct7001539

801. "Non-Born–Oppenheimer Molecular Dynamics of Na...FH Photodissociation," A. W. Jasper and D. G. Truhlar, Journal of Chemical Physics 127, 194306/1-7 (2007).

• Author complimentary copy Copyright (2007) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

790. "Density Functionals with Broad Applicability in Chemistry," Y. Zhao and D. G. Truhlar, Accounts of Chemical Research 41, 157-167 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ar700111a/b4pY
• DOI: http://dx.doi.org/10.1021/ar700111a

795. "Assessment of Multicoefficient Correlation Methods, Second Order Moller-Plesset Perturbation Theory, and Density Functional Theory for H3O+(H2O)n (n = 1 - 5) and OH-(H2O)n (n = 1 - 4)," E. E. Dahlke, M. A. Orthmeyer, D. G. Truhlar, Journal of Physical Chemistry A 112, 2372-2381 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp075823q/s7fr
• DOI: http://dx.doi.org/10.1021/jp075823q

796. "Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Applications to Low-Lying Water Hexamers" E. E. Dahlke, H. R. Leverentz, D. G. Truhlar, Journal of Chemical Theory and Computation 4, 33-41 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700183y/B5Lc
• DOI: http://dx.doi.org/10.1021/ct700183y

797. "A Conservative Algorithm for an Adaptive Change of Resolution in Mixed Atomistic/Coarse-Grained Multiscale Simulations," A. Heyden and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 217-221 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700269m/B4tn
• DOI: http://dx.doi.org/10.1021/ct700269m

798. "Assessment of the Accuracy of Density Functionals for the Prediction of the Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers," E. E. Dahlke, R. M. Olson, H. R. Leverentz, and D. G. Truhlar, Journal of Physical Chemistry A 112, 3976-3984 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700183y/B5Lc
• DOI: http://dx.doi.org/10.1021/ct700183y

799. "Zn Coordination Chemistry: Development of Benchmark Suites for Geometries, Dipole Moments and Bond Dissociation Energies and Their Use to Test and Validate Density Functionals and Molecular Orbital Theory," E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 75-85 (2008).

800. "Extension of a Temperature-Dependent Aqueous Solvation Model to Compounds Containing Nitrogen, Fluorine, Chlorine, Bromine, and Sulfur," A. C. Chamberlin, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 112, 3024-3039 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp076682v/e79o
• DOI: http://dx.doi.org/10.1021/jp076682v

802. "Electrostatically Embedded Many-Body Expansion for Simulations," E. E. Dahlke and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1-6 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700223r/35fL
• DOI: http://dx.doi.org/10.1021/ct700223r

803. "Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking," A. Sorkin, M. A. Iron, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 307-315 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700250a/z6Xo
• DOI: http://dx.doi.org/10.1021/ct700250a

804. "A Comparative Assessment of the Perturbative and Renormalized Coupled Cluster Theories with a Non-Iterative Treatment of Triple Excitations for Thermochemical Kinetics, Including a Study of Basis Set and Core Correlation Effects," J. Zheng, J. R. Gour, J. J. Lutz, M. Włoch, P. Piecuch, and D. G. Truhlar, Journal of Chemical Physics 128, 044108/1-7 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2825596
• AIP URL: http://link.aip.org/link/?JCP/128/044108

805. "A Unified Perspective of the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction Between Phenol and Radicals," O. Tishchenko, D. G. Truhlar, A. Ceulemans, and M. T. Nguyen, Journal of the American Chemical Society, 130, 7000-7010 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja7102907/L7iD
• DOI: http://dx.doi.org/10.1021/ja7102907

806. "A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry C, 112, 4061-4067 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp710918f/m47s
• DOI: http://dx.doi.org/10.1021/jp710918f

807. "How Well Can New-Generation Density Functionals Describe the Energetics of Bond Dissociation Reactions Producing Radicals?" Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 112, 1095-1099 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp7109127/v4zj
• DOI: http://dx.doi.org/10.1021/jp7109127

808. "Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry C 112, 6860-6868 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp7112363/86ep
• DOI: http://dx.doi.org/10.1021/jp7112363

809. "Computational Characterization and Design of Buckyball Tweezers: Density Functional Study of Concave-Convex pi...pi Interactions," Y. Zhao and D. G. Truhlar, Physical Chemistry Chemical Physics 10,2813-2818 (2008). (special issue on stacking interactions)

• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

810." Cluster and Nanoparticle Condensation and Evaporation Reactions. Thermal Rate Constants and Equilibrium Constants of Alm + Aln-m « Aln with n = 2 - 60 and m = 1 - 8," Z. H. Li and D. G. Truhlar, Journal of Physical Chemistry C 112, 11109-11121 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp711349v/L3st
• DOI: http://dx.doi.org/10.1021/jp711349v

811. "VBSM: A Solvation Model Based on Valence Bond Theory," P. Su, W. Wu, C. J. Cramer, C. P. Kelly, and D. G. Truhlar, Journal of Physical Chemistry A 112, 12761-12768 (2008). (Sason Shaik Festschrift)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp711655k/S3tD
• DOI: http://dx.doi.org/10.1021/jp711655k

812. "Application of the Electrostatically Embedded Many-Body Expansion to Microsolvation of Ammonia in Water Clusters," A. Sorkin, E. E. Dahlke, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 683-688 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct7003462/65Gk
• DOI: http://dx.doi.org/10.1021/ct7003462

813. "Performance of the M06 Family of Exchange-Correlation Functionals for Predicting Magnetic Coupling in Organic and Inorganic Molecules," R. Valero, R. Costa, I. de P.R. Moreira, D. G. Truhlar, and Francesc Illas, Journal of Chemical Physics 128, 114103/1-8 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/128/114103/1

814. "Tight Binding Configuration Interaction (TBCI): A Non-Iterative Approach to Incorporating Electrostatics into Tight Binding," M. A. Iron, A. Heyden, G. Staszewska, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 804-818 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct700343t/v5xU
• DOI: http://dx.doi.org/10.1021/ct700343t

815. "Electrostatically Embedded Multiconfiguration Molecular Mechanics Based on the Combined Density Functional and Molecular Mechanical Method," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 790-803 (2008).

• Final Author Version Final815.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800004y/m7P8
• DOI: http://dx.doi.org/10.1021/ct800004y

816. "The SM8 Solvation Model," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research, 41, 760-768 (2008).

• DOI: http://dx.doi.org/10.1021/ar800019z

817. "Stereochemistry of Eudesmane Cation Formation during Catalysis by Aristolochene Synthase from Penicillium roqueforti," D. J. Miller, J. Gao, D. G. Truhlar, N. J. Young, V. Gonzalez, R. K. Allemann, Organic & Biomolecular Chemistry 6, 2346-2354 (2008).

• DOI: http://dx.doi.org/10.1039/b804198a

818. "Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr+," R. Valero, D. G. Truhlar, and A. W. Jasper, Journal of Physical Chemistry A 112, 5756-5769 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp800738b/s7fC
• DOI: http://dx.doi.org/10.1021/jp800738b

819. "Perspective on Foundations of Solvation Modeling: The Electrostatic Contribution to the Free Energy of Solvation," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 877-887 (2008). (Perspective article)

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800029c/N2Vu
• DOI: http://dx.doi.org/10.1021/ct800029c

820. "Comment on ‘More Accurate Generalized Gradient Approximation for Solids'," Y. Zhao and D. G. Truhlar, Physical Review B 78, 197101/1-2 (2008).

821. "Construction of a Generalized Gradient Approximation by Restoring the Density-Gradient Expansion and Enforcing a Tight Lieb-Oxford Bound," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 128, 184109/1-8 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2912068
• AIP URL: http://link.aip.org/link/?JCPSA6/128/184109/1

822. "Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene," H. Leverentz and D. G. Truhlar, Journal of Physical Chemistry A 112, 6009-6016 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp8018364/J8x5
• DOI: http://dx.doi.org/10.1021/jp8018364

823. "The Variational Explicit Polarization Potential and Analytical First Derivative of Energy: Towards a Next Generation Force Field," W. Xie, L. Song, D. G. Truhlar, and J. Gao, Journal of Chemical Physics 128, 234108/1-9 (2008)

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2936122
• AIP URL: http://link.aip.org/link/?JCPSA6/128/234108/1

824. "Multireference Model Chemistries for Thermochemical Kinetics," O. Tishchenko, J. Zheng, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1208-1219 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800077r/64SA
• DOI: http://dx.doi.org/10.1021/ct800077r

825. "Combined Electrostatically Embedded Multiconfiguration Molecular Mechanics and Molecular Mechanical Method: Application to Molecular Dynamics Simulation of a Chemical Reaction in Aqueous Solution with Hybrid Density Functional Thoery," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1032-1039 (2008)

• Final Author Version: Final825.pdf
• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct8000816/G4P3
• DOI: http://dx.doi.org/10.1021/ct8000816

826. "Performance of SM8 on a Test to Predict Small-Molecule Solvation Free Energies," C. J. Cramer, A. Chamberlin, and D. G. Truhlar, Journal of Physical Chemistry B 112, 8651-8655 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp8028038/43Wt
• DOI: http://dx.doi.org/10.1021/jp8028038

827. "Mixed Quantum/Classical Investigation of the Photodissociation of NH₃(Ã) and a Practical Method for Maintaining Zero-Point Energy in Classical Trajectories," D. Bonhommeau and D. G. Truhlar, Journal of Chemical Physics 129, 014302/1-15 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2943213
• AIP URL: http://link.aip.org/link/?JCPSA6/129/014302/1

828. "Nanosolids, Slushes, and Nanoliquids. Characterization of Nanophases in Metal Clusters and Nanoparticles," Z. H. Li and D. G. Truhlar, Journal of the American Chemical Society 130, 12698-12711 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ja802389d/K7Dv
• DOI: http://dx.doi.org/10.1021/ja802389d

829. "Algorithmic Decoherence Time for Decay of Mixing Non-Born-Oppenheimer Dynamics," S. C. Cheng, C. Zhu, K. K. Liang, S. H. Lin, and D. G. Truhlar, Journal of Chemical Physics 129, 24112/1-12 (2008).

• Author complimentary copy Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/129/024112/1

830. "Molecular Modeling of Geometries, Charge Distributions, and Binding Energies of Small, Drug like Molecules Containing Nitrogen Heterocycles and Exocyclic Amino Groups in the Gas Phase and in Aqueous Solution," B.R. White, E. A. Amin, C. R. Wagner, and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1718-1732 (2008). erratum: 5, 1195(E) (2009)

• DOI: http://dx.doi.org/10.1021/ct8000766
• This manuscript, in the accepted version, is now available free as manuscript NIHMS91029 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3658833/. In general we recommend accessing the published version if possible rather than than the accepted version, because we sometimes make post-acceptance corrections at the galley stage.

831. "Incorporation of a QM/MM Buffer Zone in the Variational Double Self-Consistent Field Method," W. Xie, D. G. Truhlar, and J Gao, Journal of Physical Chemistry B 112 14124-14131 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp804512f/88af
• DOI: http://dx.doi.org/10.1021/jp804512f

832. "Improved description of nuclear magnetic resonance shielding constants using the M06-L meta-generalized-gradient-approximation density functional," Y. Zhao and D. G. Truhlar, Journal of Physical Chemistry A 112, 6794-6799 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp804583d/44RN
• DOI: http://dx.doi.org/10.1021/jp804583d

833. "Modeling Free Energies of Solvation in Olive Oil," A. Chamberlin, D. Levitt, C. J. Cramer, and D. G. Truhlar, Molecular Pharmceutics 5, 1064-1079 (2008).

• DOI: http://dx.doi.org/10.1021/jp804512f

834. "Effects of ¹⁸O Isotopic Substitution on the Rotational Spectra and Potential Splitting in the OH-H₂O Complex: Improved Measurements for ¹⁶OH-¹⁶OH₂ and ¹⁸OH-¹⁸OH2, New Measurements for the Mixed Isotopic Forms, and Ab Initio Calculations of the 2A' - 2A" Energy Separation," C. S. Brauer, G. Sedo, E. Dahlke, S. Wu, E. Grumstrup, K. R. Leopold, M. D. Marshall, H. O. Leung, and D. G. Truhlar, Journal of Chemical Physics 129, 104304/1-11 (2008).

• DOI: http://dx.doi.org/10.1063/1.2973638
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

835. "Molecular Dynamics Simulation of a Solvated Protein in Water Using an Electronic Structure-based Explicit Polarization (X-POL) Potential: Polarization and Charge Redistribution in Bovine Pancreatic Trypsin Inhibitor in Water," Wangshen Xie, Modesto Orozco, Donald G. Truhlar, and Jiali Gao, Journal of Chemical Theory and Computation 5, 459-467 (2009).

• DOI: http://dx.doi.org/10.1021/ct800239q

836. "Exploring the Limit of Accuracy of the Global Hybrid Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 4, 1849-1868 (2008).

• DOI: http://dx.doi.org/10.1021/ct800246v

837. "Density Functional Study of Methyl Radical Association Reaction Kinetics," J. Zheng, S. Zhang, and D. G. Truhlar, Journal of Physical Chemistry A 112, 11509-11513 (2008).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?jp806617m/o6xS
• DOI: http://dx.doi.org/10.1021/jp806617m

838. " Study of the Ground and Excited States of Al₃ and Al₃^-: II. Computational Analysis of the 488 nm Anion Photoelectron Spectrum and a Reconsideration of the Al_3 Bond Dissociation Energy," S. R. Miller, N. E. Schultz, D. G. Truhlar, and D. G. Leopold, Journal of Chemical Physics 130, 024304/1-23 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• AIP URL: http://link.aip.org/link/?JCPSA6/130/024304/1

839. "Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S_N2 Reaction of Actetate Ion with 1,2-Dichloroethane," R. Valero, L. Song, J. Gao, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1-22 (2009). Erratum: 5, 2191 (2009).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800318h/o7vL
• DOI: http://dx.doi.org/10.1021/ct800318h
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-dWsjSzMbijdQIBiD5Pgr
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-KZcQQhrYNzryFzsk65ik

840. "Good performance of the M06 family of hybrid meta GGA density functionals on a difficult case: CO adsorption on MgO(001)," R. Valero, J. R. B. Gomes, D. G. Truhlar, and F. Illas, Journal of Chemical Physics 129, 124710/1-7 (2008). Erratum 130, 059901/1-1 (2009).

• Author complimentary copy and Erratum Copyright (2008) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.2982923
• AIP URL: http://link.aip.org/link/?JCPSA6/129/124710/1

841. "Mechanistic Analysis of the Base-Catalyzed HF Elimination from 4-Fluoro-4-(4'-nitrophenyl)butane-2-one Based on Liquid-Phase Kinetic Isotope Effects Calculated by Dynamics Modeling with Multidimensional Tunneling," Y. Kim, A. V. Marenich, J. Zheng, K. H. Kim, M. Kołodziejska-Huben, M. Rostkowski, P. Paneth, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 59-67 (2009).

• Electronic Reprints URL: http://pubs.acs.org/cgi-bin/download.pl?ct800345j/L4Bi
• DOI: http://dx.doi.org/10.1021/ct800345j

842. "Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for Assessment and Validation of Electronic Structure Methods," Y. Zhao and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 324-333 (2009).

• DOI: http://dx.doi.org/10.1021/ct800386d

843. "Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases" K. Anderson, S. L. Mielke, J. I. Siepmann, and D. G. Truhlar, Journal of Physical Chemistry 113, 2053-2059 (2009) (Max Wolfsberg issue).

• DOI: http://dx.doi.org/10.1021/jp808711y

844. "Efficient Global Representations of Potential Energy Functions: Trajectory Calculations of Bimolecular Gas-Phase Reactions by Multiconfiguration Molecular Mechanics," O. Tishchenko and D. G. Truhlar, Journal of Chemical Physics 130, 024105/1-15 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.3042145

845. "Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies," A. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 113, 4538-4543 (2009).

• DOI: http://dx.doi.org/10.1021/jp809094y

846. "Critical Role of Substrate Conformational Change in the Proton Transfer Process Catalyzed by 4-Oxalocrotonate Tautomerase," J. Ruiz-Pernía, M. Garcia-Viloca, S. Bhattacharyay, J. Gao D. G. Truhlar, and I. Tuñon, Journal of the American Chemical Society 131, 2687-2698 (2009).

• DOI: http://dx.doi.org/10.1021/ja8087423

847. "Molecular Modeling of Complex Chemical Systems," D. G. Truhlar, Journal of the American Chemical Society 130, 16824-16827 (2008). (Editorial introducing JACS Select issue no. 3).

• DOI: http://dx.doi.org/10.1021/ja808927h

848. "Valence–Bond Order (VBO): A New Approach to Modeling Reactive Potential Energy Surfaces for Complex systems, Materials and Nanoparticles," M. Zhao, M. A. Iron, P. Staszewski, N. E. Schultz, R. Valero, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 594-604 (2009).

• DOI: http://dx.doi.org/10.1021/ct8004535

849. "Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 113, 6378-6396 (2009).

• DOI: http://dx.doi.org/10.1021/jp810292n
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-U3WgRh3SbIPRRbyZW3HE
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-qxcn9PtHNGwBnWhFQT6V

850. "Reply to Comment on “A Universal Approach to Solvation Modeling," C. J. Cramer and D. G. Truhlar, Accounts of Chemical Research 42, 493-497 (2009).

• DOI: http://dx.doi.org/10.1021/ar900004j

851. "Calculation of Semiconductor Band Gaps with the M06-L Density Functional," Y. Zhao and D. G. Truhlar, Journal of Chemical Physics 130, 074103/1-3 (2009).

• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
• DOI: http://dx.doi.org/10.1063/1.3076922

852. "The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights," J. Zheng, Y. Zhao, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 808-821 (2009). (John Perdew issue)

• DOI: http://dx.doi.org/10.1021/ct800568m
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-MeQCeZVKdN98gf9V48wq
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Udpmdvx2BMMEm9yYYkfF
• Unpublished erratum: 852U.pdf

853. "Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ," E. Papajak, H. R. Leverentz, J. Zheng, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1197-1202 (2009). Errata and addendum 5, 3330-3330 (2009) .

• DOI: http://dx.doi.org/10.1021/ct800575z
• Errata and Addendum
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-PgqpW8pDf9TmG7RkncFz
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-eNymkVA3nkmEqxreQ86k
• Article on Request for erratum (free): http://pubs.acs.org/articlesonrequest/AOR-cpuvhcy2dmix7KWIruJ7
• Article on Request for erratum (free): http://pubs.acs.org/articlesonrequest/AOR-dvPYRwsDmcxtcgvkngtJ

854. "Consistent van der Waals Radii for the Whole Main Group," M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 113, 5806-5812 (2009).

• DOI: http://dx.doi.org/10.1021/jp8111556
• This manuscript, in the accepted version, is now available free as manuscript NIHMS112052 at PubMed Central: http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3658832/. In general we recommend accessing the published version if possible rather than than the accepted version, because we some times make post-acceptance corrections at the galley stage.
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-E6d8WqISAdVSYHMezYDe
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-eI22hshFzJ7QYrUEtsat

855. "Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone," Y. Zhao, O. Tishchenko, J. R. Gour, W. Li, J. J. Lutz, P. Piecuch, and D. G. Truhlar, Journal of Physical Chemistry A 113, 5786-5799 (2009).

• Article On Request (Free): http://pubs.acs.org/doi/full/10.1021/jp811054n
• DOI: http://dx.doi.org/10.1021/jp811054n
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-k2ANVtW9aJrI3gytqreC
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-kQBcXCNvjA6PbB5s7CXq

856. "Improved methods for Feynman Path Integral Calculations of Vibrational-Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions," S. L. Mielke and D. G. Truhlar Journal of Physical Chemistry 113, 4817-4827 (2009). (George C. Schatz Festschrift).

• DOI: http://dx.doi.org/10.1021/jp900834u

857. "Non-Hermitian Multiconfiguration Molecular Mechanics," O. Tishchenko and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1454-1461 (2009).

• DOI: http://dx.doi.org/10.1021/ct900077g

858. "Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models," A. Sorkin, E. A. Amin, and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1254-1265 (2009).

• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Wf5d3AjpGhFeUUDyJZaz
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-tvYDFI2PTqnRdSPRVqGk
• DOI: http://dx.doi.org/10.1021/ct900038m

859. "The Electrostatically-Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of its Performance on Embedding Charges," H. R. Leverentz and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 1573-1584 (2009).

• Article On Request (Free): http://pubs.acs.org/doi/full/10.1021/ct900095d
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-nqT4KqUTFfFehWzDYbqd
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-zjeqPymyJGvMUaKjsMCw
• DOI: http://dx.doi.org/10.1021/ct900095d

860. "Coupled-Surface Investigation of the Photodissociation of NH3(Ã): Effect of Exciting the Symmetric and Antisymmetric Stretching Modes," D. Bonhommeau, R. Valero, D. G. Truhlar, and A. Jasper, Journal of Chemical Physics 130, 234303/1-17 (2009).

• DOI: http://dx.doi.org/10.1063/1.3132222
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

861. "The Muonic He atom and a preliminary study of the Reaction," D. J. Arseneau, D. G. Flemingb, O. Sukhorukov, J. H. Brewer, B. C. Garrett, and D. G. Truhlar, Physica B: Condensed Matter 404, 946-949 (2009). (Proceedings of the Eleventh International Conference on Muon Spin Rotation, Relaxation and Resonance)

862. "Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals," J. Zheng and D. G. Truhlar , Journal of Physical Chemistry A 113, 11919-11925 (2009).

• DOI: http://dx.doi.org/10.1021/jp903345x
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-aDMiX5uTImRyyIa5Yg4F
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-8xmtztj5CvwVUCF8e3cw
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-iCb5E8GKE3kSC7SwYyVu

863. "Validation Study of the Ability of Density Functionals to Predictthe Planar-to-Three-Dimensional Structural Transitionin Anionic Gold Clusters," M. Mantina, R. Valero, and D. G. Truhlar, Journal of Chemical Physics 131, 064706/1-5 (2009).

• DOI: http://dx.doi.org/10.1063/1.3190492
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

864. "Solvent Dependence of 14N Nuclear Magnetic Resonance Chemical Shielding Constants as a Test of the Accuracy of the Computed Polarization of Solute Electron Densities by the Solvent," R. F. Ribeiro, A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation, Journal of Chemical Theory and Computation 5, 2284-2300 (2009).

• DOI: http://dx.doi.org/10.1021/ctct900258f
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-qaCqdS5GYXgTckUyxe9V
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-Xn6bznXk5zFqqCyP6nEI

865. "Steric Effects and Solvent Effects on SN2 Reactions," Y. Kim, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 113, 9109-9114 (2009).

• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-bWHUqc4fq5qDzxgNc6it
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-s5edyfeY9cD7YR2ij4KF
• DOI: http://dx.doi.org/10.1021/jp905429p

866. "Universal Solvation Model Based on The Generalized Born Approximation with Asymmetric Descreening," A. V. Marenich, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Theory and Computation, 5 2447-2464 (2009).

• DOI: http://dx.doi.org/10.1021/ct900312z
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-eVZrPPnYQTNPBekJGvaE
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-IwIuZv2QnjRrZWMSJ2Xz

867. "Efficient Approach to Reactive Molecular Dynamics with Accurate Forces," M. Higashi and D. G. Truhlar, Journal of Chemical Theory and Computation 5, 2925-2929 (2009)

• DOI: http://dx.doi.org/10.1021/ct900301d
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-m2tUuxdFQv7umeV4Ccrb
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-AErQ5uJVcAzit2UNUSXz

868. "Homogeneous Nucleation with Magic Numbers: Aluminum," S. L. Girshick, P. Agarwal, and D. G. Truhlar, Journal of Chemical Physics 131, 134305/1-11 (2009).

• DOI: http://dx.doi.org/10.1063/1.3239469
• Author complimentary copy Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

869. "Density Functional Theory for Transition Metals and Transition Metal Chemistry," C. J. Cramer and D. G. Truhlar, Physical Chemistry Chemical Physics 11, 10757-10816 (2009).

• DOI: http://dx.doi.org/10.1039/b907148b
• Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed.

870. "Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model," J. Zheng, E. Papajak, and D. G. Truhlar, Journal of the American Chemical Society 131, 15754-15760 (2009).

• DOI: http://dx.doi.org/10.1021/ja904405v
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-enAsv4gIP4mxh89sVbnf
• Article on Request (free): http://pubs.acs.org/articlesonrequest/AOR-qehZkBGYY9JYBXhtbY6z

Last modified: