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

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.

scholarly journals Investigating Complex Magnetic Anisotropy in a Co(II) Molecular Compound: A Charge Density and Correlated Ab Initio Electronic Structure Study

2020 ◽  
Vol 59 (18) ◽  
pp. 13190-13200
Author(s):  
Emil Damgaard-Møller ◽  
Lennard Krause ◽  
Helene Lassen ◽  
Lorraine A. Malaspina ◽  
Simon Grabowsky ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Magnetic Anisotropy ◽  
Charge Density ◽  
Ab Initio ◽  
Structure Study ◽  
Molecular Compound ◽  
Compound A ◽  
A Charge ◽  
Ab Initio Electronic Structure
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