scholarly journals Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

2014 ◽  
Vol 16 (26) ◽  
pp. 13390-13401 ◽  
Author(s):  
Yves Noël ◽  
Marco De La Pierre ◽  
Claudio M. Zicovich-Wilson ◽  
Roberto Orlando ◽  
Roberto Dovesi
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Study ◽  
Dft Study ◽  
Energetic Properties

An accurate and detailed electronic structure study of giant carbon fullerenes, benefitting from improved symmetry exploitation in the CRYSTAL14 code.

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 CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals

2016 ◽  
Vol 18 (21) ◽  
pp. 14390-14400 ◽  
Author(s):  
S. Alarcón Villaseca ◽  
S. V. Levchenko ◽  
M. Armbrüster
Keyword(s):  
Electronic Structure ◽  
Intermetallic Compound ◽  
Ab Initio ◽  
Co Adsorption ◽  
Dft Study ◽  
Full Potential ◽  
Structure Approach

CO adsorption on the polar (1̄1̄1̄) surface of the intermetallic compound GaPd is examined withinab initiomethods using an all-electron full-potential electronic structure approach.

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