(Q57278610)

3

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author name string

Giovanni Scalmani

2

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Eric Cancès

4

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Marco Caricato

5

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Michael J. Frisch

Journal of Chemical Physics

6

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language of work or name

English

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publication date

7 July 2010

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published in

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volume

133

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issue

1

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page(s)

014106

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cites work

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Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM.

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The ONIOM-PCM method: Combining the hybrid molecular orbital method and the polarizable continuum model for solvation. Application to the geometry and properties of a merocyanine in solution

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Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.

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Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

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Quantum cluster theory for the polarizable continuum model. I. The CCSD level with analytical first and second derivatives.

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Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.

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Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density

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Unified Approach for Molecular Dynamics and Density-Functional Theory

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New formulation and implementation for volume polarization in dielectric continuum theory.

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

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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

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New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution

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1 reference

Polarizable dielectric model of solvation with inclusion of charge penetration effects

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1 reference

Ab initio molecular dynamics with a continuum solvation model

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Simulation of volume polarization in reaction field theory

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