Polarizable continuum model

Known as: PCM (disambiguation) 
The polarizable continuum model (PCM) is a commonly used method in computational chemistry to model solvation effects. If it were necessary to… (More)
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COSMO Solvation ModelDensity functional theoryFragment molecular orbitalGaussian (software)
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Computational chemistry

Papers overview

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2015
2015
Polarizable continuum model solvation analysis of some isatin derivatives
Polarizable continuum model analysis has been carried out for 5-chloroisatin, 5-methylisatin and 5-methoxyisatin in ten solvents… (More)
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2015
2015
A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure
A quantum chemical method for studying potential energy surfaces of reactive molecular systems at extreme high pressures is… (More)
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2010
2010
Wavelet formulation of the polarizable continuum model
The first implementation of a wavelet discretization of the Integral Equation Formalism (IEF) for the Polarizable Continuum Model… (More)
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2010
2010
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation
The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are… (More)
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2008
2008
Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory
The polarizable continuum model (PCM) for describing the solvent effect was combined with the fragment molecular orbital-based… (More)
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2006
2006
The polarizable continuum model (PCM) interfaced with the fragment molecular orbital method (FMO)
The polarizable continuum model (PCM) for the description of solvent effects is combined with the fragment molecular orbital (FMO… (More)
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2004
2004
A tessellationless integration grid for the polarizable continuum model reaction field
A new integration grid for the Polarizable Continuum Model reaction field is presented. In this scheme (called TsLess) the… (More)
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Highly Cited
2003
Highly Cited
2003
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
The conductor-like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated… (More)
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Highly Cited
1998
Highly Cited
1998
Geometry optimization of molecular structures in solution by the polarizable continuum model
A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and… (More)
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1998
1998
Solvation effects on reaction profiles by the polarizable continuum model coupled with the Gaussian density functional method
An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional… (More)
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