(Q34055062)

30 July 2017

title

An implicit solvent model for SCC-DFTB with Charge-Dependent Radii (English)

1 reference

30 July 2017

Guanhua Hou

1

1 reference

30 July 2017

Xiao Zhu

series ordinal

2

1 reference

30 July 2017

Qiang Cui

series ordinal

3

1 reference

30 July 2017

language of work or name

1 reference

1 August 2010

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Journal of Chemical Theory and Computation

30 July 2017

published in

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30 July 2017

volume

6

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30 July 2017

issue

8

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30 July 2017

page(s)

2303-2314

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Self-Consistent Reaction Field Model for Aqueous and Nonaqueous Solutions Based on Accurate Polarized Partial Charges

30 July 2017

cites work

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5 July 2018

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Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

5 July 2018

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5 July 2018

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5 July 2018

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Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

5 July 2018

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5 July 2018

Implicit solvent models

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5 July 2018

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5 July 2018

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5 July 2018

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5 July 2018

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5 July 2018

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5 July 2018

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Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

5 July 2018

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Are mixed explicit/implicit solvation models reliable for studying phosphate hydrolysis? A comparative study of continuum, explicit and mixed solvation models

28 October 2018

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28 October 2018

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Charge-dependent cavity radii for an accurate dielectric continuum model of solvation with emphasis on ions: aqueous solutes with oxo, hydroxo, amino, methyl, chloro, bromo, and fluoro functionalities.

28 October 2018

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A universal approach to solvation modeling.

28 October 2018

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Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

28 October 2018

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28 October 2018

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Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation.

28 October 2018

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28 October 2018

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28 October 2018

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Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.

28 October 2018

1 reference

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Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis

28 October 2018

1 reference

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Reactivity of phosphate monoester monoanions in aqueous solution. 1. Quantum mechanical calculations support the existence of "anionic zwitterion" MeO(+)(H)PO(3)(2-) as a key intermediate in the dissociative hydrolysis of the methyl phosphate anion

28 October 2018

1 reference

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SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

28 October 2018

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Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules†

10 December 2018

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12 December 2020

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

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12 December 2020

The H2O2+OH-->HO2+H2O reaction in aqueous solution from a charge-dependent continuum model of solvation

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12 December 2020

SCC-DFTB: what is the proper degree of self-consistency?

1 reference

12 December 2020

Polarization energy gradients in combined quantum mechanics, effective fragment potential, and polarizable continuum model calculations

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12 December 2020

Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds

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12 December 2020

The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method

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12 December 2020

The SAMP1 solvation challenge: further lessons regarding the pitfalls of parametrization

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12 December 2020

Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules

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12 December 2020

Identifiers

DOI

10.1021/CT1001818

1 reference

30 July 2017

1 reference

30 July 2017

1 reference