Comparative studies of the lowest singlet states of (O2)2 including ab initio calculations of the four excited states dissociating into O2(1Δg)+O2(1Δg)

1998 ◽  
Vol 108 (8) ◽  
pp. 3243-3248 ◽  
Author(s):  
B. Bussery-Honvault ◽  
V. Veyret
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Comparative Studies ◽  
Singlet States

Ab initio calculations on the ground and excited states of InI

2003 ◽  
Vol 101 (19) ◽  
pp. 2963-2968 ◽  
Author(s):  
WENLI ZOU ◽  
MEIRONG LIN ◽  
XINZHENG YANG ◽  
BAOZHENG ZHANG
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

SAR comparative studies on pyrimido[4,5-b][1,4] benzothiazine derivatives as 15-lipoxygenase inhibitors, using ab initio calculations

2008 ◽  
Vol 14 (6) ◽  
pp. 471-478 ◽  
Author(s):  
Mehdi Bakavoli ◽  
Hamid Sadeghian ◽  
Zahra Tabatabaei ◽  
Elham Rezaei ◽  
Mohammad Rahimizadeh ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparative Studies ◽  
Lipoxygenase Inhibitors
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