Solvation References

References

for

SOLVATION MODELS AND SOFTWARE

last updated: July 25, 2005

2005-2001

"Density-Functional and Hybrid DFT SM5.43R Continuum Solvation Models for Aqueous and Organic Solvents," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts, 113, 107-131 (2005).
Extension of SM5.43R continuum solvation model to hybrid DFT methods including several combinations of the MPWX functional with various one-electron basis sets.

"New Universal Solvation Model and Comparison of the Accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM Continuum Solvation Models for Aqueous and Organic Solvation Free Energies and for Vapor Pressures," J. D. Thompson, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 108, 6532-6542 (2004).
SM5.43R continuum solvation model.

"Predicting Air-Water Adsorption Coefficients Using a Universal Solvation Model and Surface Area Model," C. P. Kelly, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 108, 12882-12897 (2004).
An SMx-type model for the prediction of air-water adsorption coefficients

"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).
The relationship between solubility, free energy of solvation, and solute vapor pressure.

"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).
CM3 for AM1, PM3, BLYP, and B3LYP

"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 (2003).
CM3 for B-containing compounds with mPW1PW91/6-31G*

"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, 117-134 (2002).
redistributed Loewdin population analysis (RLPA)

"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).
CM3 for mPW, mPW1PW91, MPW1K, MPW1KK, and MPWx.

"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).
SM4.42 for Si-containing compounds

"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, 1-6 (2001).
MIDI! (also know as MIDIX) for Li-containing compounds

1999-2000

"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).

"Extension of the Platform of Applicability of the SM5.42R Universal Solvation Model," J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts, Theoretical Chemistry Accounts 103, 9-63 (1999).

"Analytical Energy Gradients of a Self-Consistent Reaction-Field Solvation Model Based on CM2 Charges," T. Zhu, J. Li, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 110, 5503-5513 (1999).

"Direct Dynamics for Free Radical Kinetics in Solution: Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen," Y.-Y. Chuang, M. L. Radhakrishnan, P. L. Fast, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 103, 4893-4909 (1999).

"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).

"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 Chemistry 21, 340-366 (2000).

"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).

"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).

1995-1991

"Model for Aqueous Solvation Based on Class IV Atomic Charges and First- Solvation Shell Effects," C. C. Chambers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 100, 16385-16398 (1996).

"General Parameterized SCF Model for Free Energies of Solvation in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 113, 8305-8311 (1991). Erratum: 113, 9901 (1991).

"An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation," C. J. Cramer and D. G. Truhlar, Science 256, 213-217 (1992).

"PM3-SM3: A General Parameterization for Including Aqueous Solvation Effects in the PM3 Molecular Orbital Model," C. J. Cramer and D. G. Truhlar, Journal of Computational Chemistry 13, 1089-1097 (1992).

"AM1-SM2 and PM3-SM3 Parameterized SCF Solvation Models for Free Energies in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of Computer-Aided Molecular Design 6, 629-666 (1992).

"Improved Methods for Semiempirical Solvation Models," D. A. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry 16, 422-440 (1995).

"A General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Energies. n-Hexadecane," D. J. Giesen, J. W. Storer, C. J. Cramer, and D. G. Truhlar, Journal of the American Chemical Society 117, 1057-1068 (1995).

"A General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Energies. n-Hexadecane," D. J. Giesen, J. W. Storer, C. J. Cramer, and D. G. Truhlar, Journal of the American Chemical Society 117, 1057-1068 (1995).

"Pairwise Solute Descreening of Solute Charges from a Dielectric Medium," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Chemical Physics Letters 246, 122-129 (1995).

1998-1996

"Parameterized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium, "G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 100, 19824-19839 (1996).

"A Solvation Model for Chloroform Based on Class IV Atomic Charges, "D. J. Giesen, C. C. Chambers, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 101, 2061-2069 (1997).

"A Universal Organic Solvation Model," D. J. Giesen, M. Z. Gu, C. J. Cramer, and D. G. Truhlar, Journal of Organic Chemistry 61, 8720-8721 (1996); erratum: 101, 309 (1999).

"A Universal Solvation Model for the Quantum Mechanical Calculation of Free Energies of Solvation in Non-Aqueous Solvents," D. J. Giesen, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 98, 85-109 (1997); erratum: 101, 309 (1999).

"Parameterized Model for Aqueous Free Energies of Solvation Using Geometry- Dependent Atomic Surface Tensions with Implicit Electrostatics, "G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 101, 7147-7157 (1997).

"OMNISOL: Fast Prediction of Free Energies of Solvation and Partition Coefficients," G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Organic Chemistry 63, 4305-4313 (1998).

"Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Geometries," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 102, 3257-3271 (1998).

"Density Functional Solvation Model Based on CM2 Atomic Charges, "T. Zhu, J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 109, 9117-9133 (1998); erratum: 111, 5624 (1999) and 113, 3930 (2000).

"Universal Reaction Field Model Based on Ab Initio Hartree-Fock Theory," J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Chemical Physics Letters 288, 293-298 (1998).

"Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution," Y.-Y. Chuang and D. G. Truhlar, Journal of the American Chemical Society 121, 10157-10167 (1999); erratum: to be published.