scholarly journals Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

2010 ◽  
Vol 114 (22) ◽  
pp. 7692-7702 ◽  
Author(s):  
Steven Vancoillie ◽  
Jakub Chalupský ◽  
Ulf Ryde ◽  
Edward I. Solomon ◽  
Kristine Pierloot ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Multicopper Oxidases ◽  
Copper Clusters

New Sulfur- and Selenium-Bridged Copper Clusters; Ab Initio Calculations on[Cu2nSen(PH3)m] Clusters

1994 ◽  
Vol 33 (7) ◽  
pp. 746-749 ◽  
Author(s):  
Stefanie Dehnen ◽  
Ansgar Schäfer ◽  
Dieter Fenske ◽  
Reinhart Ahlrichs
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Copper Clusters

Multireference Ab Initio Calculations on Reaction Intermediates of the Multicopper Oxidases

2006 ◽  
Vol 45 (26) ◽  
pp. 11051-11059 ◽  
Author(s):  
Jakub Chalupský ◽  
Frank Neese ◽  
Edward I. Solomon ◽  
Ulf Ryde ◽  
Lubomír Rulíšek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Reaction Intermediates ◽  
Multicopper Oxidases

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force

Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

2020 ◽  
Vol 55 (1) ◽  
pp. 108-113
Author(s):  
M. A. Mehrabova ◽  
H. S. Orujov ◽  
N. H. Hasanov ◽  
A. I. Kazimova ◽  
A. A. Abdullayeva
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Semimagnetic Semiconductors
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