Electronic Structure Theory for Transition Metal Systems: A Survey

1992 ◽  
pp. 101-123 ◽  
Author(s):  
M. C. Zerner
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Structure Theory ◽  
Structure Theory

Transition-metal solvated-electron precursors: diffuse and 3d electrons in V(NH3)0,±6

2019 ◽  
Vol 21 (13) ◽  
pp. 7090-7097 ◽  
Author(s):  
Nuno M. S. Almeida ◽  
Filip Pawłowski ◽  
Joseph Vincent Ortiz ◽  
Evangelos Miliordos
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Ab Initio ◽  
Electronic States ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Solvated Electron ◽  
Excited Electronic States

Ground and excited electronic states of V(NH3)0,±6 complexes, investigated with ab initio electronic structure theory, consist of a V(NH3)62+ core with up to three electrons distributed over its periphery.

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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