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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… Expand
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Related topics

Related topics

9 relations
COSMO Solvation ModelDensity functional theoryFragment molecular orbitalGaussian (software)
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Broader (1)

Computational chemistry

Papers overview

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2014
2014
Achieving high electric energy storage in a polymer nanocomposite at low filling ratios using a highly polarizable phthalocyanine interphase
Polymer nanodielectrics have become attractive for practical applications such as electric energy storage and electromechanical… Expand
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Review
2012
Review
2012
Polarizable continuum model
The polarizable continuum model (PCM) is a computational method originally formulated 30 years ago but still today it represents… Expand
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2012
2012
Theoretical Investigation on the Solubilization in Water of Functionalized Single-Wall Carbon Nanotubes
An important technique to increase the solubility and reactivity of carbon nanotube is through functionalization. In this study… Expand
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2010
2010
Dipolophoresis in large-scale suspensions of ideally polarizable spheres
The nonlinear dynamics of uncharged ideally polarizable spheres freely suspended in a viscous electrolyte in a uniform electric… Expand
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2009
2009
Wavelet BEM on molecular surfaces: parametrization and implementation
The present paper is dedicated to the rapid solution of boundary integral equations arising from solvation continuum models. We… Expand
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2005
2005
Polarizable organometallic hydrazone chromophores. X-ray crystal structures of [(η-CH)Fe(η-CH)–C(-MeCH)=NNH–(η--MeCH) Fe(η-CH)]PF, and of its toluoylferrocene precursor
 
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Highly Cited
2003
Highly Cited
2003
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
A simple modification of second-order Moller–Plesset perturbation theory (MP2) to improve the description of molecular ground… Expand
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2003
2003
Solvation Free Energies of the Fullerenes C60 and C70 in the Framework of Polarizable Continuum Model
In the present study the scaled particle theory (SPT) along with the polarizable continuum model (PCM) were used to describe the… Expand
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Highly Cited
2002
Highly Cited
2002
An Integrated Effective Fragment—Polarizable Continuum Approach to Solvation: Theory and Application to Glycine
A new discrete/continuum solvation model has been developed by combining the effective fragment potential (EFP) for the discrete… Expand
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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… Expand
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