Density Functional Study on the Formation of Sulfur-doped Configuration on the Active Site of Pyrolyzed Fe/N/C Catalyst

Density functional study on geometry and electronic structure of nitrile hydratase active site model

International Journal of Quantum Chemistry ◽

10.1002/qua.10332 ◽

2002 ◽

Vol 90 (3) ◽

pp. 1174-1187 ◽

Cited By ~ 9

Author(s):

W. Nowak ◽

Y. Ohtsuka ◽

J. Hasegawa ◽

H. Nakatsuji

Keyword(s):

Electronic Structure ◽

Active Site ◽

Density Functional ◽

Nitrile Hydratase ◽

Functional Study ◽

Site Model ◽

Active Site Model

A Density Functional Study of Active Site Models for Xanthine Oxidase

Inorganic Chemistry ◽

10.1021/ic960135z ◽

1996 ◽

Vol 35 (19) ◽

pp. 5720-5724 ◽

Cited By ~ 11

Author(s):

Mark R. Bray ◽

Robert J. Deeth

Keyword(s):

Xanthine Oxidase ◽

Active Site ◽

Density Functional ◽

Functional Study ◽

Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study

Inorganic Chemistry ◽

10.1021/ic9707570 ◽

1998 ◽

Vol 37 (2) ◽

pp. 176-180 ◽

Cited By ~ 27

Author(s):

Alexander A. Voityuk ◽

Katrin Albert ◽

Maria J. Romão ◽

Robert Huber ◽

Notker Rösch

Keyword(s):

Xanthine Oxidase ◽

Active Site ◽

Density Functional ◽

Substrate Oxidation ◽

Functional Study ◽

On the binding mode of urease active site inhibitors: A density functional study

International Journal of Quantum Chemistry ◽

10.1002/qua.21758 ◽

2008 ◽

Vol 108 (11) ◽

pp. 2023-2029 ◽

Cited By ~ 5

Author(s):

M. Leopoldini ◽

T. Marino ◽

N. Russo ◽

M. Toscano

Keyword(s):

Active Site ◽

Density Functional ◽

Binding Mode ◽

Functional Study ◽

Theoretical investigation on the model active site for isotactic polypropylene in heterogeneous Ziegler–Natta catalyst: A density functional study

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2007.05.017 ◽

2007 ◽

Vol 692 (21) ◽

pp. 4639-4646 ◽

Cited By ~ 14

Author(s):

Jin Woo Lee ◽

Won Ho Jo

Keyword(s):

Theoretical Investigation ◽

Isotactic Polypropylene ◽

Active Site ◽

Density Functional ◽

Functional Study ◽

Natta Catalyst ◽

Ziegler Natta Catalyst

Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional study

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-010-0739-6 ◽

2010 ◽

Vol 16 (3) ◽

pp. 417-430 ◽

Cited By ~ 31

Author(s):

Dmytro Bykov ◽

Frank Neese

Keyword(s):

Cytochrome C ◽

Nitrite Reductase ◽

Active Site ◽

Density Functional ◽

Substrate Binding ◽

Functional Study ◽

Cytochrome C Nitrite Reductase

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

3D Elements