نتایج جستجو برای: graphene polarizable continuum model pcm

تعداد نتایج: 2186561  

Journal: :Journal of computational chemistry 2008
Jian-Yi Ma Jing-Bo Wang Xiang-Yuan Li Yao Huang Quan Zhu Ke-Xiang Fu

In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the position and the orientation of the interfacial molecule. The interface is described as a sharp boundary separating two bulk media. The polarizable continuum model (PCM) allows us to account for both electrostatic and nonelectrosta...

1995
I. Kusaka

Density functional theory is applied to ion-induced nucleation of polarizable multipolar molecules. The asymmetric nature of the ion–molecule interaction is shown to cause the sign preference in ion-induced nucleation. When the ion–molecule interaction is weak, the observed sign preference is consistent with that of the bare ion–molecule interaction potential and decreases with increasing super...

2017
Pradipta Bandyopadhyay Mark S. Gordon

A new solvation model that combines discrete and continuum descriptions of the solvent has been developed. The discrete solvent molecules are represented by effective fragment potentials (EFP), while the continuum is represented by the Onsager model. This (EFP+Onsager) model has been applied to the relative stabilities of the neutral and zwitterionic forms of glycine. Other supermolecule-contin...

Journal: :The Journal of chemical physics 2010
Roberto Cammi Ryoichi Fukuda Masahiro Ehara Hiroshi Nakatsuji

In this paper we present the theory and implementation of the symmetry-adapted cluster (SAC) and symmetry-adapted cluster-configuration interaction (SAC-CI) method, including the solvent effect, using the polarizable continuum model (PCM). The PCM and SAC/SAC-CI were consistently combined in terms of the energy functional formalism. The excitation energies were calculated by means of the state-...

Journal: :The Journal of chemical physics 2012
R Cammi C Cappelli B Mennucci J Tomasi

We present a new quantum chemical method for the calculation of the equilibrium geometry and the harmonic vibrational frequencies of molecular systems in dense medium at high pressures (of the order of GPa). The new computational method, named PCM-XP, is based on the polarizable continuum model (PCM), amply used for the study of the solvent effects at standard condition of pressure, and it is a...

Journal: :Chemistry 2007
François P Rotzinger

The water-exchange mechanism of [UO(2)(OH(2))(5)](2+) has been reinvestigated by using ab initio molecular orbital (MO) methods. The geometries and the vibrational frequencies were computed with CAS-SCF(12/11)-SCRF and CAS-SCF(12/11)-PCM methods, which take into account static electron correlation (using the complete active space self-consistent field (CAS-SCF) technique, based on an active spa...

Journal: :The journal of physical chemistry. A 2015
Jan-Michael Mewes Zhi-Qiang You Michael Wormit Thomas Kriesche John M Herbert Andreas Dreuw

We report the implementation and evaluation of a perturbative, density-based correction scheme for vertical excitation energies calculated in the framework of a polarizable continuum model (PCM). Because the proposed first-order correction terms depend solely on the zeroth-order excited-state density, a transfer of the approach to any configuration interaction-type excited-state method is strai...

Journal: :Journal of Computational Chemistry 1998
Tzonka Mineva Nino Russo Emilia Sicilia

An efficient version of the polarizable continuum model for solvation has been implemented in the Gaussian density-functional-based code called deMon. Solvation free energies of representative compounds have been calculated as a preliminary test. The hydration effects on the reaction profile of the Clyq CH Cl a ClCH q Cly reaction and the thermodynamics of the 3 3 Menschutkin reaction have also...

Journal: :Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 2010
Julien R G Navarro Marcel Plugge Matthieu Loumaigne Angel Sanchez-Gonzalez Benedetta Mennucci Anne Débarre Albert M Brouwer Martinus H V Werts

The binding of disulfides to gold nanoparticles was investigated using fluorescence spectroscopy and a perylene-monoimide dye coupled to a dissymmetric disulfide via a tetraethyleneglycolalkyl chain (PMImSS). Quantum chemical calculations using the polarizable continuum model (PCM) predict a strong quenching of perylene-monoimide fluorescence by gold nanoparticles as a result of efficient excit...

Journal: :The journal of physical chemistry letters 2012
Carlos Diaz Na Lin Carlos Toro Remy Passier Antonio Rizzo Florencio E Hernández

Herein we report on the theoretical-experimental study of the effect of curvature of the π-electron delocalization on the two-photon circular dichroism (TPCD) of a family of optically active biaryl derivatives (S-BINOL, S-VANOL, and S-VAPOL). The comparative analysis of the influence of the different transition moments to their corresponding TPCD rotatory strength reveals an enhanced contributi...

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