scholarly journals The DIRAC code for relativistic molecular calculations

2020 ◽  
Vol 152 (20) ◽  
pp. 204104 ◽  
Author(s):  
Trond Saue ◽  
Radovan Bast ◽  
André Severo Pereira Gomes ◽  
Hans Jørgen Aa. Jensen ◽  
Lucas Visscher ◽  
...  
Keyword(s):  
Molecular Calculations

Lessons learned from the optimization of natural product based kinase inhibitors through molecular calculations

Planta Medica ◽  
2008 ◽  
Vol 74 (09) ◽  
Author(s):  
V Myrianthopoulos ◽  
P Magiatis ◽  
AL Skaltsounis ◽  
L Meijer ◽  
E Mikros
Keyword(s):  
Natural Product ◽  
Kinase Inhibitors ◽  
Lessons Learned ◽  
Molecular Calculations

Relativistic Gaussian basis sets for molecular calculations: H–Xe

2001 ◽  
Vol 115 (8) ◽  
pp. 3561-3565 ◽  
Author(s):  
Toshikatsu Koga ◽  
Hiroshi Tatewaki ◽  
Osamu Matsuoka
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Molecular Calculations

Research in the method of large molecular calculations utilizing transferability of LMO

1986 ◽  
Vol 29 (5) ◽  
pp. 1303-1324 ◽  
Author(s):  
Sun Huai ◽  
Tian An-min ◽  
Yan Guo-Sen
Keyword(s):  
Molecular Calculations
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