On the Photoabsorption by Permanganate Ions in Vacuo and the Role of a Single Water Molecule. New Experimental Benchmarks for Electronic Structure Theory

ChemPhysChem ◽  
2013 ◽  
Vol 14 (6) ◽  
pp. 1133-1137 ◽  
Author(s):  
Jørgen Houmøller ◽  
Sydney H. Kaufman ◽  
Kristian Støchkel ◽  
Lokesh C. Tribedi ◽  
Steen Brøndsted Nielsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Molecule ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Single Water Molecule

scholarly journals Cover Picture: On the Photoabsorption by Permanganate Ions in Vacuo and the Role of a Single Water Molecule. New Experimental Benchmarks for Electronic Structure Theory (ChemPhysChem 6/2013)

ChemPhysChem ◽  
2013 ◽  
Vol 14 (6) ◽  
pp. 1085-1085
Author(s):  
Jørgen Houmøller ◽  
Sydney H. Kaufman ◽  
Kristian Støchkel ◽  
Lokesh C. Tribedi ◽  
Steen Brøndsted Nielsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Molecule ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Single Water Molecule

Unravelling the early photochemical behavior of (8-substituted-7-hydroxyquinolinyl)methyl acetates through electronic structure theory and ultrafast transient absorption spectroscopy

2017 ◽  
Vol 19 (2) ◽  
pp. 1089-1096 ◽  
Author(s):  
Jiani Ma ◽  
Jan-Michael Mewes ◽  
Kyle T. Harris ◽  
Timothy M. Dore ◽  
David Lee Phillips ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Excited State ◽  
Excited States ◽  
Transient Absorption ◽  
Electronic Structure Theory ◽  
Transient Absorption Spectroscopy ◽  
Structure Theory ◽  
Proton Transfers ◽  
Role Of Solvent

Role of solvent, prototropic states, excited state proton transfers, and excited states on biological effector release from quinoline-based phototriggers.

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
Sign in / Sign up

Export Citation Format

Share Document