Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study

Riccardo Guareschi; Franca Maria Floris; Claudio Amovilli; Claudia Filippi

doi:10.1021/ct500723s

Solvent Effects on Excited-State Structures: A Quantum Monte Carlo and Density Functional Study

Journal of Chemical Theory and Computation ◽

10.1021/ct500723s ◽

2014 ◽

Vol 10 (12) ◽

pp. 5528-5537 ◽

Cited By ~ 11

Author(s):

Riccardo Guareschi ◽

Franca Maria Floris ◽

Claudio Amovilli ◽

Claudia Filippi

Keyword(s):

Monte Carlo ◽

Excited State ◽

Solvent Effects ◽

Quantum Monte Carlo ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density-functional study

The Journal of Chemical Physics ◽

10.1063/1.2013247 ◽

2005 ◽

Vol 123 (11) ◽

pp. 114705 ◽

Cited By ~ 30

Author(s):

Feng-Qi You ◽

Yang-Xin Yu ◽

Guang-Hua Gao

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Functional Study ◽

Grand Canonical Monte Carlo ◽

Density Functional Study ◽

Grand Canonical

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Density functional study of surface forces in athermal polymer solutions with additive hard sphere interactions: Solvent effects, capillary condensation, and capillary-induced surface transitions

The Journal of Chemical Physics ◽

10.1063/1.1486445 ◽

2002 ◽

Vol 117 (4) ◽

pp. 1915-1926 ◽

Cited By ~ 31

Author(s):

Jan Forsman ◽

Clifford E. Woodward ◽

Ben C. Freasier

Keyword(s):

Solvent Effects ◽

Hard Sphere ◽

Density Functional ◽

Polymer Solutions ◽

Capillary Condensation ◽

Surface Forces ◽

Functional Study ◽

Density Functional Study

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Structure and Adsorption of A Hard-Core Multi-Yukawa Fluid Confined in A Slitlike Pore: Grand Canonical Monte Carlo Simulation and Density Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp055299s ◽

2006 ◽

Vol 110 (1) ◽

pp. 334-341 ◽

Cited By ~ 40

Author(s):

Yang-Xin Yu ◽

Feng-Qi You ◽

Yiping Tang ◽

Guang-Hua Gao ◽

Yi-Gui Li

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Hard Core ◽

Functional Study ◽

Grand Canonical Monte Carlo ◽

Density Functional Study ◽

Yukawa Fluid ◽

Grand Canonical

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Kinetic Monte Carlo and density functional study of hydrogen diffusion in magnesium hydride MgH2

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2013.04.157 ◽

2013 ◽

Vol 38 (20) ◽

pp. 8350-8356 ◽

Cited By ~ 27

Author(s):

M. Lakhal ◽

M. Bhihi ◽

H. Labrim ◽

A. Benyoussef ◽

S. Naji ◽

...

Keyword(s):

Monte Carlo ◽

Density Functional ◽

Hydrogen Diffusion ◽

Kinetic Monte Carlo ◽

Magnesium Hydride ◽

Functional Study ◽

Density Functional Study

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Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study

The Journal of Chemical Physics ◽

10.1063/1.2713105 ◽

2007 ◽

Vol 126 (13) ◽

pp. 135102 ◽

Cited By ~ 11

Author(s):

Ke Wang ◽

Yang-Xin Yu ◽

Guang-Hua Gao ◽

Guang-Sheng Luo

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Preferential Interaction

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The influence of the counterion B(C6F5)3CH3– and solvent effects on the propagation and termination steps of ethylene polymerization catalyzed by Cp2ZrR+ (R=Me,Pr). A density functional study

Comptes Rendus Chimie ◽

10.1016/j.crci.2004.10.036 ◽

2005 ◽

Vol 8 (9-10) ◽

pp. 1552-1565 ◽

Cited By ~ 12

Author(s):

Tom Ziegler ◽

Kumar Vanka ◽

Zhitao Xu

Keyword(s):

Solvent Effects ◽

Ethylene Polymerization ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Structural and solvent effects on the spectroscopic properties of 1, 8-naphthalimide derivatives: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.22522 ◽

2011 ◽

Vol 111 (10) ◽

pp. 2234-2241 ◽

Cited By ~ 7

Author(s):

Qi Qi ◽

Yongquan Ha ◽

Yueming Sun

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Spectroscopic Properties ◽

Functional Study ◽

Density Functional Study

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Role of Polar and Enthalpic Effects in the Addition of Methyl Radical to Substituted Alkenes: A Density Functional Study Including Solvent Effects

Journal of the American Chemical Society ◽

10.1021/ja973896p ◽

1998 ◽

Vol 120 (23) ◽

pp. 5733-5740 ◽

Cited By ~ 22

Author(s):

Roger Arnaud ◽

Nicolas Bugaud ◽

Valentina Vetere ◽

Vincenzo Barone

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Methyl Radical ◽

Density Functional Study

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Solvent Effects on the Activation Barriers of Olefin Epoxidation − A Density Functional Study

European Journal of Organic Chemistry ◽

10.1002/1099-0690(200102)2001:4<719::aid-ejoc719>3.0.co;2-6 ◽

2001 ◽

Vol 2001 (4) ◽

pp. 719-723 ◽

Cited By ~ 19

Author(s):

Philip Gisdakis ◽

Notker Rösch

Keyword(s):

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Olefin Epoxidation ◽

Activation Barriers ◽

Density Functional Study

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Kinetic Monte Carlo and density functional study of hydrogen enhanced dislocation glide in silicon

The European Physical Journal B ◽

10.1140/epjb/e2006-00215-9 ◽

2006 ◽

Vol 51 (2) ◽

pp. 195-208 ◽

Cited By ~ 3

Author(s):

S. Scarle ◽

C. P. Ewels

Keyword(s):

Monte Carlo ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Functional Study ◽

Density Functional Study ◽

Dislocation Glide

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