Electronic structure approach for complex silicas

1995 ◽  
Vol 52 (3) ◽  
pp. 1618-1630 ◽  
Author(s):  
Alexander A. Demkov ◽  
José Ortega ◽  
Otto F. Sankey ◽  
Matthew P. Grumbach
Keyword(s):  
Electronic Structure ◽  
Structure Approach

scholarly journals Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Computation ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 16-26 ◽  
Author(s):  
Csaba Szakacs ◽  
Erika Merschrod S. ◽  
Kristin Poduska
Keyword(s):  
Electronic Structure ◽  
Structural Features ◽  
Structure Approach ◽  
Zno Clusters

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.

Understanding the Role of Fluorination on the Interaction of Electrolytic Carbonates with Li+ through an Electronic Structure Approach

2019 ◽  
Vol 4 (4) ◽  
pp. 1251-1258 ◽  
Author(s):  
Anoop Kumar Kushwaha ◽  
Mihir Ranjan Sahoo ◽  
Saroj Kumar Nayak
Keyword(s):  
Electronic Structure ◽  
Structure Approach

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

2013 ◽  
Vol 9 (12) ◽  
pp. 5221-5235 ◽  
Author(s):  
Sophya Garashchuk ◽  
Jacek Jakowski ◽  
Lei Wang ◽  
Bobby G. Sumpter
Keyword(s):  
Electronic Structure ◽  
Quantum Trajectory ◽  
Structure Approach ◽  
Nuclear Effects

Exploring the electronic states of the hydroxyl dication OH2+: thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes

2021 ◽  
Author(s):  
Gabriel Fernando de Melo ◽  
Klaus Franzreb ◽  
Fernando R. Ornellas
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Potential Energy ◽  
Electronic States ◽  
Emission Spectra ◽  
Potential Energy Curves ◽  
Structure Approach ◽  
Transfer Processes ◽  
Stability Bound ◽  
Highly Correlated

Accurate potential energy curves were constructed for a manifold of electronic states of the hydroxyl dication using a highly correlated electronic structure approach (SA-CASSCF/ MRCI+Q/aug-cc-pV5Z). The existence of a bound...

scholarly journals Exploring the Rich Energy Landscape of Sulfate–Water Clusters SO42–(H2O)n=3–7: An Electronic Structure Approach

2011 ◽  
Vol 115 (41) ◽  
pp. 11438-11454 ◽  
Author(s):  
Daniel S. Lambrecht ◽  
Gary N. I. Clark ◽  
Teresa Head-Gordon ◽  
Martin Head-Gordon
Keyword(s):  
Electronic Structure ◽  
Water Clusters ◽  
Energy Landscape ◽  
Structure Approach ◽  
The Rich
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