Journal articles published between 2000-2005

Journal articles published between 2000-2005

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 URL: 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 URL: 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 URL: 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.

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 URL: 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 URL: 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 URL: 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.

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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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. SÃ¡nchez, and J. VillÃ , 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 URL: http://dx.doi.org/10.1021/ar0100226

629. "Parameterization of a Universal Solvation Model for Molecules Containing Silicon," P. Winget, 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: http://dx.doi.org/10.1063/1.11759627

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 URL: 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 URL: 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 URL: 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 URL: 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.

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 URL: 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 URL: 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 URL: 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 URL: 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 URL: http://dx.doi.org/10.1007/s00214-004-0577-0

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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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.

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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: http://dx.doi.org/10.1021/jp050932v

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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: 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 URL: http://dx.doi.org/10.1021/bi051630m

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 URL: http://dx.doi.org/10.1063/1.2126975

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 URL: http://dx.doi.org/10.1021/jp0556355

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