Perspective: Polarizable continuum models for quantum-mechanical descriptions

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Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.Computation of forces arising from the polarizable continuum model within the domain-decomposition paradigm.General theory for environmental effects on (vertical) electronic excitation energies.

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

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2016 nî lūn-bûn

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2016年の論文

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年学术文章

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2016年學術文章

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2016年學術文章

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

@en

Perspective: Polarizable continuum models for quantum-mechanical descriptions

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

@en

Perspective: Polarizable continuum models for quantum-mechanical descriptions

@nl

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

@en

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VMD: visual molecular dynamics

Implicit solvent models

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Time-dependent density functional theory.

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics.

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

Continuum molecular electrostatics, salt effects, and counterion binding--a review of the Poisson-Boltzmann theory and its modifications.

Solvent Effects on Electronically Excited States Using the Conductor-Like Screening Model and the Second-Order Correlated Method ADC(2).

Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability.

Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.

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160901

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scholarly article

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10.1063/1.4947236

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English

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http://www.w3.org/2001/XMLSchema#string

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144

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Benedetta Mennucci

Filippo Lipparini

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2016-04-28T00:00:00Z

http://www.w3.org/2001/XMLSchema#dateTime

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27131518

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Perspective: Polarizable continuum models for quantum-mechanical descriptions

about

P2860

P2860

Perspective: Polarizable continuum models for quantum-mechanical descriptions

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P1433

P1476

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698

P356

P1433

P1476

P2860

P304

P31

P356

P407

P433

P478

P50

P577

P698