Mechanism of Selective Oxidation of Propene to Acrolein on Bismuth Molybdates from Quantum Mechanical Calculations

2007 ◽  
Vol 111 (44) ◽  
pp. 16405-16415 ◽  
Author(s):  
Sanja Pudar ◽  
Jonas Oxgaard ◽  
Kimberly Chenoweth ◽  
Adri C. T. van Duin ◽  
William A. Goddard
Keyword(s):  
Selective Oxidation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Bismuth Molybdates

Mechanism of Selective Ammoxidation of Propene to Acrylonitrile on Bismuth Molybdates from Quantum Mechanical Calculations

2010 ◽  
Vol 114 (37) ◽  
pp. 15678-15694 ◽  
Author(s):  
Sanja Pudar ◽  
Jonas Oxgaard ◽  
William A. Goddard
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Bismuth Molybdates

Quantum-mechanical calculations of atoms charge state in Cd2P3Cl(Br,I) single crystals

2003 ◽  
Vol 13 (0) ◽  
pp. 95-105
Author(s):  
В. М. Жихарев ◽  
І. Д. Сейковський
Keyword(s):  
Single Crystals ◽  
Charge State ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole

Quantum mechanical calculations on phenoxathiin and azaphenoxathiins heterocycles

2005 ◽  
Vol 723 (1-3) ◽  
pp. 223-230 ◽  
Author(s):  
Iman A. Gad El-karim
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Quantum mechanical calculations on barriers to internal rotation

1968 ◽  
Vol 11 (4) ◽  
pp. 344-357 ◽  
Author(s):  
M. -Cl. Moireau ◽  
A. Veillard
Keyword(s):  
Internal Rotation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Barriers To Internal Rotation
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