Redox chemistry of organoselenium compounds: Ab initio and density functional theory calculations on model systems for transition states and intermediates of the redox cycle of selenoenzymes

Zuzana Benkova; Juraj K�?a; Gudrun Gann; Walter M. F. Fabian

doi:10.1002/qua.971

Redox chemistry of organoselenium compounds: Ab initio and density functional theory calculations on model systems for transition states and intermediates of the redox cycle of selenoenzymes

International Journal of Quantum Chemistry ◽

10.1002/qua.971 ◽

2002 ◽

Vol 90 (2) ◽

pp. 555-565 ◽

Cited By ~ 22

Author(s):

Zuzana Benkova ◽

Juraj K�?a ◽

Gudrun Gann ◽

Walter M. F. Fabian

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Transition States ◽

Density Functional Theory Calculations ◽

Redox Chemistry ◽

Model Systems ◽

Redox Cycle ◽

Organoselenium Compounds ◽

Functional Theory

A Model Study of the Enzyme-Catalyzed Cytosine Methylation Using ab Initio Quantum Mechanical and Density Functional Theory Calculations: pKaof the Cytosine N3 in the Intermediates and Transition States of the Reaction

Journal of the American Chemical Society ◽

10.1021/ja981405a ◽

1998 ◽

Vol 120 (49) ◽

pp. 12895-12902 ◽

Cited By ~ 31

Author(s):

Mikael Peräkylä

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Cytosine Methylation ◽

Transition States ◽

Density Functional Theory Calculations ◽

Quantum Mechanical ◽

Functional Theory ◽

Model Study

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10H-phenothiazine-5-oxide

The Journal of Physical Chemistry A ◽

10.1021/jp021731j ◽

2003 ◽

Vol 107 (11) ◽

pp. 1811-1818 ◽

Cited By ~ 35

Author(s):

M. Bolboaca ◽

T. Iliescu ◽

Cs. Paizs ◽

F. D. Irimie ◽

W. Kiefer

Keyword(s):

Density Functional Theory ◽

Raman Spectroscopy ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Enhanced Raman Spectroscopy ◽

Functional Theory ◽

Surface Enhanced ◽

Surface Enhanced Raman

Two-dimensional Dirac fermions on oxidized black phosphorus

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04372a ◽

2019 ◽

Vol 21 (43) ◽

pp. 24206-24211

Author(s):

Seoung-Hun Kang ◽

Jejune Park ◽

Sungjong Woo ◽

Young-Kyun Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Black Phosphorus ◽

Inversion Symmetry ◽

Dirac Fermions ◽

Two Dimensional ◽

Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽

10.1039/d0ra07633c ◽

2020 ◽

Vol 10 (61) ◽

pp. 37142-37152

Author(s):

Yi X. Wang ◽

Ying Y. Liu ◽

Zheng X. Yan ◽

W. Liu ◽

Jian B. Gu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Crystal Structures ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Ab Initio Study ◽

Ambient Conditions ◽

Functional Theory ◽

Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

Ab initio and density functional theory calculations of molecular structure and vibrational spectra of 4-(2-Hydroxyethyl) piperazine-1-ethanesulfonic acid

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.07.084 ◽

2016 ◽

Vol 152 ◽

pp. 509-522 ◽

Cited By ~ 7

Author(s):

J. Sharmi Kumar ◽

T.S. Renuga Devi ◽

G.R. Ramkumaar ◽

A. Bright

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Ab Initio ◽

Vibrational Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Ethanesulfonic Acid ◽

Hydroxyethyl Piperazine

Theoretical molecular structures for partially bonded complexes of trimethylamine with SO2 and SO3: ab initio and density functional theory calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00262-2 ◽

2002 ◽

Vol 594 (3) ◽

pp. 147-156 ◽

Cited By ~ 5

Author(s):

Jaebum Choo ◽

Sunghwan Kim ◽

Younghi Kwon

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Structures ◽

Functional Theory ◽

Bonded Complexes

FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2010.09.002 ◽

2010 ◽

Vol 77 (5) ◽

pp. 1099-1107 ◽

Cited By ~ 31

Author(s):

P.B. Nagabalasubramanian ◽

S. Periandy

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Functional Theory ◽

Vibrational Assignments ◽

Ft Raman

Novel zinc(II) and copper(II) complexes of a Mannich base derived from lawsone: Synthesis, single crystal X-ray analysis, ab initio density functional theory calculations and vibrational analysis

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2012.03.048 ◽

2012 ◽

Vol 94 ◽

pp. 152-163 ◽

Cited By ~ 9

Author(s):

Amanda P. Neves ◽

Maria D. Vargas ◽

Claudio A. Téllez Soto ◽

Joanna M. Ramos ◽

Lorenzo do C. Visentin ◽

...

Keyword(s):

Density Functional Theory ◽

Single Crystal ◽

Ab Initio ◽

Density Functional ◽

Mannich Base ◽

Vibrational Analysis ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

X Ray

N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

Addition of Chiral Allenylzinc Reagent to Acetaldehyde: Diastereotopic Cyclic Transition States with a Tetrahedral Zinc Atom Located by ab Initio and Density Functional Theory

Organometallics ◽

10.1021/om030220w ◽

2003 ◽

Vol 22 (15) ◽

pp. 3158-3163 ◽

Cited By ~ 14

Author(s):

Benjamin W. Gung ◽

Xiaowen Xue ◽

Nina Knatz ◽

James A. Marshall

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Transition States ◽

Zinc Atom ◽

Functional Theory ◽

Cyclic Transition