Density functional solvation model based on CM2 atomic charges (Q57250668)

4

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Donald Truhlar

object named as

Donald G. Truhlar

5

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Gregory A Hawkins

3

object named as

Gregory D. Hawkins

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author name string

Tianhai Zhu

1

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Jiabo Li

Journal of Chemical Physics

2

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language of work or name

English

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publication date

22 November 1998

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number of pages

17

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based on heuristic

inferred from page(s)

published in

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volume

109

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issue

20

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page(s)

9117-9133

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cites work

General parameterized SCF model for free energies of solvation in aqueous solution

1 reference

AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution

21 January 2018

1 reference

General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-Hexadecane

21 January 2018

1 reference

Model for Aqueous Solvation Based on Class IV Atomic Charges and First Solvation Shell Effects

21 January 2018

1 reference

A Universal Organic Solvation Model

21 January 2018

1 reference

A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents

21 January 2018

1 reference

Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium

21 January 2018

1 reference

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

Incorporation of solvent effects into density functional calculations of molecular energies and geometries

21 January 2018

1 reference

New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions

21 January 2018

1 reference

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

21 January 2018

1 reference

Class IV charge models: A new semiempirical approach in quantum chemistry

21 January 2018

1 reference

MIDI! basis set for silicon, bromine, and iodine

21 January 2018

1 reference

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

21 January 2018

1 reference

Semianalytical treatment of solvation for molecular mechanics and dynamics

21 January 2018

1 reference

van der Waals Volumes and Radii

21 January 2018

1 reference

Hydrogen bonding. 32. An analysis of water-octanol and water-alkane partitioning and the delta log P parameter of seiler.

21 January 2018

1 reference

Interaction of the peptide bond with solvent water: a vapor phase analysis

21 January 2018

1 reference

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals

21 January 2018

1 reference