Ab Initio Electronic Structure Study of One-Electron Reduction of Polychlorinated Ethylenes

2005 ◽  
Vol 109 (26) ◽  
pp. 5905-5916 ◽  
Author(s):  
Eric J. Bylaska ◽  
Michel Dupuis ◽  
Paul G. Tratnyek
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Study ◽  
Electron Reduction ◽  
Ab Initio Electronic Structure

An ab initio electronic structure study of methyl adsorption and reaction on cluster models for the diamond surface

2001 ◽  
Vol 10 (1) ◽  
pp. 39-47 ◽  
Author(s):  
Ronald C. Brown ◽  
Christopher J. Cramer ◽  
Jeffrey T. Roberts
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Study ◽  
Cluster Models ◽  
Diamond Surface ◽  
Ab Initio Electronic Structure

Regularities in Energies and Geometries of Biaryls:  An ab Initio Electronic Structure Study

1996 ◽  
Vol 100 (50) ◽  
pp. 19333-19335 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Pawel Piskorz ◽  
Guanghua Liu ◽  
David Moncrieff
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Study ◽  
Ab Initio Electronic Structure

Ab initio electronic structure study of a model water splitting dimer complex

2015 ◽  
Vol 17 (48) ◽  
pp. 32443-32454 ◽  
Author(s):  
Amendra Fernando ◽  
Christine M. Aikens
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Water Splitting ◽  
Structure Study ◽  
Multiconfigurational Methods ◽  
Model Water ◽  
Ab Initio Electronic Structure

The electronic structure of a model Mn dimer is examined during the water splitting mechanism using multiconfigurational methods.

scholarly journals Photodissociation of the CH3O and CH3S radical molecules: an ab initio electronic structure study

2017 ◽  
Vol 19 (46) ◽  
pp. 31245-31254 ◽  
Author(s):  
A. Bouallagui ◽  
A. Zanchet ◽  
O. Yazidi ◽  
N. Jaïdane ◽  
L. Bañares ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Structure Study ◽  
Spin Orbit ◽  
Energy Surfaces ◽  
Ab Initio Electronic Structure

Potential-energy surfaces and spin–orbit couplings involved in the photodissociation of the CH3O and CH3S radicals have been investigated.

Charge Distribution and Second-Order Nonlinear Optical Response of Charged Centrosymmetric Chromophore Aggregates. An ab Initio Electronic Structure Study ofp-Nitroaniline Dimers

1997 ◽  
Vol 119 (13) ◽  
pp. 3003-3006 ◽  
Author(s):  
Santo Di Bella ◽  
Giuseppe Lanza ◽  
Ignazio Fragalà ◽  
Shlomo Yitzchaik ◽  
Mark A. Ratner ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Charge Distribution ◽  
Nonlinear Optical ◽  
Optical Response ◽  
Structure Study ◽  
Second Order ◽  
Nonlinear Optical Response ◽  
Ab Initio Electronic Structure

One-Electron Reduction of Substituted Chlorinated Methanes As Determined from ab Initio Electronic Structure Theory

2002 ◽  
Vol 106 (47) ◽  
pp. 11581-11593 ◽  
Author(s):  
Eric J. Bylaska ◽  
David A. Dixon ◽  
Andrew R. Felmy ◽  
Paul G. Tratnyek
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Electron Reduction ◽  
Chlorinated Methanes ◽  
Ab Initio Electronic Structure

Energetics and Site Specificity of the Homolytic C−H Bond Cleavage in Benzenoid Hydrocarbons:  An ab Initio Electronic Structure Study

1996 ◽  
Vol 118 (22) ◽  
pp. 5261-5264 ◽  
Author(s):  
Jerzy Cioslowski ◽  
Guanghua Liu ◽  
Martin Martinov ◽  
Pawel Piskorz ◽  
David Moncrieff
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Bond Cleavage ◽  
Structure Study ◽  
Site Specificity ◽  
Benzenoid Hydrocarbons ◽  
Ab Initio Electronic Structure
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