ChemInform Abstract: ACTIVE SITE MODELS OF HORSERADISH PEROXIDASE COMPOUND I AND A CYTOCHROME P-450 ANALOG- ELECTRONIC STRUCTURE AND ELECTRIC FIELD GRADIENTS

Field Gradients ◽

Cytochrome P 450

Active site models of horseradish peroxidase compound I and a cytochrome P-450 analog: electronic structure and electric field gradients

Journal of the American Chemical Society ◽

10.1021/ja00452a074 ◽

1977 ◽

Vol 99 (10) ◽

pp. 3534-3536 ◽

Cited By ~ 42

Author(s):

Gilda H. Loew ◽

Charles J. Kert ◽

Leonard M. Hjelmeland ◽

Robert F. Kirchner

Keyword(s):

Electronic Structure ◽

Horseradish Peroxidase ◽

Electric Field ◽

Active Site ◽

Compound I ◽

Field Gradients ◽

Cytochrome P 450

Electronic structure and electric field gradients in oxyhemoglobin and -cytochrome P-450 model compounds

Journal of the American Chemical Society ◽

10.1021/ja00858a037 ◽

1975 ◽

Vol 97 (25) ◽

pp. 7388-7390 ◽

Cited By ~ 27

Author(s):

Gilda H. Loew ◽

Robert F. Kirchner

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Model Compounds ◽

Field Gradients ◽

Cytochrome P 450

Rare earth borocarbides: Electronic structure calculations and electric field gradients

Physical Review B ◽

10.1103/physrevb.62.6774 ◽

2000 ◽

Vol 62 (10) ◽

pp. 6774-6785 ◽

Cited By ~ 62

Author(s):

M. Diviš ◽

K. Schwarz ◽

P. Blaha ◽

G. Hilscher ◽

H. Michor ◽

...

Keyword(s):

Electronic Structure ◽

Rare Earth ◽

Electric Field ◽

Electronic Structure Calculations ◽

Field Gradients ◽

Structure Calculations

Nuclear quadrupole moment of La139 from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr, and LaI

The Journal of Chemical Physics ◽

10.1063/1.2787000 ◽

2007 ◽

Vol 127 (20) ◽

pp. 204303 ◽

Cited By ~ 10

Author(s):

Christoph R. Jacob ◽

Lucas Visscher ◽

Christian Thierfelder ◽

Peter Schwerdtfeger

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Quadrupole Moment ◽

Electronic Structure Calculations ◽

Field Gradients ◽

Nuclear Quadrupole Moment ◽

Nuclear Quadrupole ◽

Structure Calculations

Electronic structure and electric field gradients in 2H-TaS2, LiTaS2and SnTaS2

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/3/47/011 ◽

1991 ◽

Vol 3 (47) ◽

pp. 9381-9393 ◽

Cited By ~ 23

Author(s):

P Blaha

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Theoretical investigation of electronic structure, electric field gradients, and photoemission of PuCoGa5and PuRhGa5superconductors

Physical Review B ◽

10.1103/physrevb.83.155105 ◽

2011 ◽

Vol 83 (15) ◽

Cited By ~ 8

Author(s):

Alexander B. Shick ◽

Ján Rusz ◽

Jindřich Kolorenč ◽

Peter M. Oppeneer ◽

Ladislav Havela

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Theoretical Investigation ◽

Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2005.10.181 ◽

2006 ◽

Vol 67 (4) ◽

pp. 720-724 ◽

Cited By ~ 12

Author(s):

M.G. Shelyapina ◽

V.S. Kasperovich ◽

P. Wolfers

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Ab Initio ◽

Ab Initio Study ◽

Electronic structure, pressure- and temperature-dependent charge densities, and electric field gradients in FeF2

Physical Review B ◽

10.1103/physrevb.15.2708 ◽

1977 ◽

Vol 15 (5) ◽

pp. 2708-2717 ◽

Cited By ~ 19

Author(s):

R. Reschke ◽

A. Trautwein ◽

F. E. Harris

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Temperature Dependent ◽

Charge Densities ◽

Electronic structure and electric-field gradients of crystalline Sn(II) and Sn(IV) compounds

Physical Review B ◽

10.1103/physrevb.44.8584 ◽

1991 ◽

Vol 44 (16) ◽

pp. 8584-8598 ◽

Cited By ~ 47

Author(s):

Joice Terra ◽

Diana Guenzburger

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Electronic structure and electric-field gradients forYBa2Cu4O8from density-functional calculations

Physical Review B ◽

10.1103/physrevb.44.5141 ◽

1991 ◽

Vol 44 (10) ◽

pp. 5141-5147 ◽

Cited By ~ 65

Author(s):

Claudia Ambrosch-Draxl ◽

Peter Blaha ◽

Karlheinz Schwarz

Keyword(s):

Electronic Structure ◽

Electric Field ◽

Density Functional Calculations ◽

Density Functional ◽