Charge transfers influence on the spin ground state of manganese and iron superoxide dismutases: a DFT study on a model of the reduced active site interacting with O2–Electronic supplementary information (ESI) available: construction of the models; configuration interactions. See http://www.rsc.org/suppdata/cc/b2/b211427e/

2003 ◽  
pp. 436-437 ◽  
Author(s):  
Rosa Carrasco ◽  
Irène Morgenstern-Badarau ◽  
Joan Cano
Keyword(s):  
Ground State ◽  
Active Site ◽  
Dft Study ◽  
Supplementary Information ◽  
Superoxide Dismutases ◽  
Electronic Supplementary Information ◽  
Spin Ground State

DFT study on the active site of the monometric molybdenum anchored on silica for the selective oxidation of ethane to acetaldehyde

2018 ◽  
Vol 460 ◽  
pp. 83-86 ◽  
Author(s):  
XiaoYing Sun ◽  
Peng Han ◽  
PeiPei Li ◽  
Bo Li ◽  
Zhen Zhao
Keyword(s):  
Selective Oxidation ◽  
Active Site ◽  
Dft Study

scholarly journals SN2 regioselectivity in the esterification of 5- and 7-membered azacycloalkane quaternary salts: a DFT study to reveal the transition state ring conformation prevailing over the ground state ring strain

2014 ◽  
Vol 12 (34) ◽  
pp. 6717-6724 ◽  
Author(s):  
Akihiro Kimura ◽  
Susumu Kawauchi ◽  
Takuya Yamamoto ◽  
Yasuyuki Tezuka
Keyword(s):  
Transition State ◽  
Ground State ◽  
Dft Study ◽  
Ring Conformation ◽  
Ring Strain ◽  
Quaternary Salts

SN2 regioselectivity in 5- and 7-membered azacycloalkanes quaternary salts is directed by the transition state ring conformation.

DFT Computational Rationalization of an Unusual Spin Ground State in an Mn12 Single-Molecule Magnet with a Low-Symmetry Loop Structure

2005 ◽  
Vol 117 (6) ◽  
pp. 919-923 ◽  
Author(s):  
Dolos Foguet-Albiol ◽  
Ted A. O'Brien ◽  
Wolfgang Wernsdorfer ◽  
Brian Moulton ◽  
Michael J. Zaworotko ◽  
...  
Keyword(s):  
Single Molecule ◽  
Ground State ◽  
Loop Structure ◽  
Single Molecule Magnet ◽  
Low Symmetry ◽  
Spin Ground State
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