نتایج جستجو برای: graphene polarizable continuum model pcm

تعداد نتایج: 2186561  

Journal: Journal of Nanoanalysis 2019
Elham Ebrahimi Mokarram Hossein Aghaei Karim Zare Mohammad Yousefi, Reza Fazaeli,

In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...

Journal: :Journal of computational chemistry 2004
Hui Li Jan H. Jensen

New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed...

Journal: :The Journal of chemical physics 2007
Hui Li Mark S Gordon

A method that combines quantum mechanics (QM), typically a solute, the effective fragment potential (EFP) discrete solvent model, and the polarizable continuum model is described. The EFP induced dipoles and polarizable continuum model (PCM) induced surface charges are determined in a self-consistent fashion. The gradients of these two energies with respect to molecular coordinate changes are d...

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 2014
ahmad irfan

ground state geometries have been computed using density functional theory (dft) at b3lyp/6-31g(d,p) level of theory. the excitation energies and spectroscopic parameters have been computed using long range corrected (lc) hybrid functional by time dependent density functional theory (tddft) with lc-blyp level of theory. the polarizable continuum model (pcm) has been used for evaluating bulk sol...

Journal: :iranian chemical communication 0
reza ghiasi 1department of chemistry, faculty of science, east tehran branch, islamic azad university, qiam dasht, tehran, iran amir hossein hakimiounb young researchers and elites club, north tehran branch, islamic azad university, tehran, iran

equilibrium geometry, electronic structures, and vibrational modes of cob8- were investigated in the pbepbe/6-311+g(d,p) level of theory. the nucleus independent chemical shift (nics) analysis and magnetizability values were used for studying of aromaticity in cob8-. the effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Journal: :Journal of computational chemistry 2010
Hui Li Dmitri G. Fedorov Takeshi Nagata Kazuo Kitaura Jan H. Jensen Mark S. Gordon

The analytic energy gradients for the combined fragment molecular orbital and polarizable continuum model (FMO/PCM) method are derived and implemented. Applications of FMO/PCM geometry optimization to polyalanine show that the structures obtained with the FMO/PCM method are very close to those obtained with the corresponding full ab initio PCM methods. FMO/PCM (RHF/6-31G* level) is used to opti...

Mahmoud Osanloo Reza Ghiasi,

In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...

Amir Hossein Hakimiounb Reza Ghiasi,

Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...

Journal: :iranian chemical communication 2015
reza samimi shalamzari simin mansouri akram eghbali

the conditional formal potential, e°′of methyldopa has been studied by cyclic voltammetry at the surface of activated glassy carbon electrode (agce) as the working electrode in different ph phosphate buffered solutions. the experimental standard redox potential, e°′, of methyldopa is obtained to be 0.72 mv versus she (standard hydrogen electrode). e°′ values have also been calculated with the a...

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