Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study

Dongqing Wei; D. R. Salahub

doi:10.1063/1.468256

Hydrated proton clusters and solvent effects on the proton transfer barrier: A density functional study

The Journal of Chemical Physics ◽

10.1063/1.468256 ◽

1994 ◽

Vol 101 (9) ◽

pp. 7633-7642 ◽

Cited By ~ 117

Author(s):

Dongqing Wei ◽

D. R. Salahub

Keyword(s):

Proton Transfer ◽

Solvent Effects ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hydrated Proton

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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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Density Functional Study of the Proton Transfer Effect on Vibrations of Strong (Short) Intermolecular O−H···N/O−···H−N+Hydrogen Bonds in Aprotic Solvents

The Journal of Physical Chemistry A ◽

10.1021/jp911694r ◽

2010 ◽

Vol 114 (6) ◽

pp. 2393-2399 ◽

Cited By ~ 39

Author(s):

Shushu Kong ◽

Ilja G. Shenderovich ◽

Mikhail V. Vener

Keyword(s):

Hydrogen Bonds ◽

Proton Transfer ◽

Density Functional ◽

Transfer Effect ◽

Functional Study ◽

Aprotic Solvents ◽

Density Functional Study

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Density functional study on the tautomerism of pyrano[2,3-d]pyrimidine derivative: intramolecular and intermolecular proton transfer

Research on Chemical Intermediates ◽

10.1007/s11164-017-2912-9 ◽

2017 ◽

Vol 43 (8) ◽

pp. 4795-4812 ◽

Cited By ~ 1

Author(s):

Jianqin Hu ◽

Litao Chen ◽

Chunan Ma

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Pyrimidine Derivative ◽

Functional Study ◽

Density Functional Study ◽

Intermolecular Proton Transfer

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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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Proton transfer in small model systems: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.560560607 ◽

1995 ◽

Vol 56 (6) ◽

pp. 697-705 ◽

Cited By ~ 22

Author(s):

Vincenzo Barone ◽

Laura Orlandini ◽

Carlo Adamo

Keyword(s):

Proton Transfer ◽

Density Functional ◽

Model Systems ◽

Functional Study ◽

Density Functional Study ◽

Small Model

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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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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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Stationary point structure and energetics: Density functional study including solvent effects on the tautomerization of formamide and 2-pyridone

International Journal of Quantum Chemistry ◽

10.1002/qua.560560520 ◽

1995 ◽

Vol 56 (5) ◽

pp. 645-653 ◽

Cited By ~ 7

Author(s):

Carlo Adamo ◽

Francesco Lelj

Keyword(s):

Solvent Effects ◽

Stationary Point ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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