scholarly journals Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods

2011 ◽  
Vol 115 (7) ◽  
pp. 1280-1292 ◽  
Author(s):  
Karina Kornobis ◽  
Neeraj Kumar ◽  
Bryan M. Wong ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Ab Initio Methods ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Dependent Density

Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B[sub 12]

2009 ◽  
Vol 131 (10) ◽  
pp. 105105 ◽  
Author(s):  
Tadeusz Andruniów ◽  
Maria Jaworska ◽  
Piotr Lodowski ◽  
Marek Z. Zgierski ◽  
Renata Dreos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Coenzyme B ◽  
Dependent Density

Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of methylcobalamin

2008 ◽  
Vol 129 (8) ◽  
pp. 085101 ◽  
Author(s):  
Tadeusz Andruniów ◽  
Maria Jaworska ◽  
Piotr Lodowski ◽  
Marek Z. Zgierski ◽  
Renata Dreos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Dependent Density

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

2016 ◽  
Vol 18 (6) ◽  
pp. 4513-4526 ◽  
Author(s):  
Brady D. Garabato ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Pawel M. Kozlowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Td Dft ◽  
Electronically Excited ◽  
Dependent Density

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B12-mediated reactions.

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