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

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

The Journal of Chemical Physics ◽

10.1063/1.3190326 ◽

2009 ◽

Vol 131 (10) ◽

pp. 105105 ◽

Cited By ~ 14

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

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

The Journal of Physical Chemistry A ◽

10.1021/jp110914y ◽

2011 ◽

Vol 115 (7) ◽

pp. 1280-1292 ◽

Cited By ~ 80

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

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Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

The Journal of Chemical Physics ◽

10.1063/1.4948647 ◽

2016 ◽

Vol 144 (18) ◽

pp. 184103 ◽

Cited By ~ 15

Author(s):

Robert Rüger ◽

Erik van Lenthe ◽

Thomas Heine ◽

Lucas Visscher

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Tight Binding ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Fast Approach ◽

Electronically Excited ◽

Dependent Density

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A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01119-1 ◽

1998 ◽

Vol 297 (1-2) ◽

pp. 60-64 ◽

Cited By ~ 152

Author(s):

Kenneth B. Wiberg ◽

R.Eric Stratmann ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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

The Journal of Chemical Physics ◽

10.1063/1.2956836 ◽

2008 ◽

Vol 129 (8) ◽

pp. 085101 ◽

Cited By ~ 20

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

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Molecular dynamics in electronically excited states using time-dependent density functional theory

Molecular Physics ◽

10.1080/00268970512331339378 ◽

2005 ◽

Vol 103 (6-8) ◽

pp. 963-981 ◽

Cited By ~ 107

Author(s):

Ivano Tavernelli * ◽

Ute F. Röhrig ◽

Ursula Rothlisberger

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.2973541 ◽

2008 ◽

Vol 129 (10) ◽

pp. 104103 ◽

Cited By ~ 375

Author(s):

Mario R. Silva-Junior ◽

Marko Schreiber ◽

Stephan P. A. Sauer ◽

Walter Thiel

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Hydrogen bonding and coordination bonding in the electronically excited states of the MOF Cu2 (L)2 (L=5-(4-pyridyl)tetrazole) CH2Cl2: A time-dependent density functional theory study

Journal of Luminescence ◽

10.1016/j.jlumin.2013.02.005 ◽

2013 ◽

Vol 142 ◽

pp. 110-115 ◽

Cited By ~ 7

Author(s):

Xiao Sui ◽

Weihong Mi ◽

Min Ji ◽

Ce Hao ◽

Jieshan Qiu

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Coordination Bonding ◽

Electronically Excited ◽

Dependent Density

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Assessing Electronically Excited States of Cobalamins via Absorption Spectroscopy and Time-Dependent Density Functional Theory

Transition Metals in Coordination Environments - Challenges and Advances in Computational Chemistry and Physics ◽

10.1007/978-3-030-11714-6_8 ◽

2019 ◽

pp. 219-258 ◽

Cited By ~ 1

Author(s):

Megan J. Toda ◽

Pawel M. Kozlowski ◽

Tadeusz Andruniów

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Absorption Spectroscopy ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

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Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics

The Journal of Physical Chemistry A ◽

10.1021/jp8022919 ◽

2008 ◽

Vol 112 (28) ◽

pp. 6244-6248 ◽

Cited By ~ 94

Author(s):

Yufang Liu ◽

Junxia Ding ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Excited States ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Coumarin 102 ◽

Hydrogen Bonding Dynamics ◽

Dependent Density

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