(Q57250462)

5

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Christopher Cramer

object named as

Christopher J. Cramer

2

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Donald Truhlar

object named as

Donald G. Truhlar

3

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author name string

Aleksandr V. Marenich

1

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Giovanni Scalmani

6

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Michael J. Frisch

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

7

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publication date

2011

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published in

Chemical Science

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volume

2

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issue

11

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page(s)

2143

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cites work

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Quantum mechanical continuum solvation models.

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Solvatochromic Shifts of the n → π* Transition of Acetone from Steam Vapor to Ambient Aqueous Solution: A Combined Configuration Interaction QM/MM Simulation Study Incorporating Solvent Polarization

21 January 2018

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What is solvatochromism?

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On the solvatochromism of the n ↔ π* electronic transitions in ketones

21 January 2018

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The opsin shift and mechanism of spectral tuning in rhodopsin

21 January 2018

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Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory

21 January 2018

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Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. II. Implementation and applications

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Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies

21 January 2018

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Density-Functional Theory for Time-Dependent Systems

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Self-Consistent Equations Including Exchange and Correlation Effects

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Continuous surface charge polarizable continuum models of solvation. I. General formalism.

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A variational formulation of the polarizable continuum model

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The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

21 January 2018

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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

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Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory

21 January 2018

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Semianalytical treatment of solvation for molecular mechanics and dynamics

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Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I

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Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening.

21 January 2018

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Toward a systematic molecular orbital theory for excited states

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The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties

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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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Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

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Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

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A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution.

21 January 2018

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Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

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Density functional solvation model based on CM2 atomic charges

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

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Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

21 January 2018

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Solvent-dependent vibrational frequencies and reorganization energies of two merocyanine chromophores

21 January 2018

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Response of Scalar Fields and Hydrogen Bonding to Excited-State Molecular Solvation of Carbonyl Compounds

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Solvent dependence of n-pi* absorption in acetone

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Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

21 January 2018

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Time-dependent density functional theory for molecules in liquid solutions

21 January 2018

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun

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Density Functionals with Broad Applicability in Chemistry

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Generalized born fragment charge model for solvation effects as a function of reaction coordinate

21 January 2018

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Application of the configuration-interaction method and the random phase approximation to theAb Initio calculation of electronic excitation energies of H2o

21 January 2018

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A class IV charge model for molecular excited states

21 January 2018

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Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

21 January 2018

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Universal reaction field model based on ab initio Hartree–Fock theory

21 January 2018

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A Universal Solvation Model Based on Class IV Charges and the Intermediate Neglect of Differential Overlap for the Spectroscopy Molecular Orbital Method

21 January 2018

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

21 January 2018

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Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

21 January 2018

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