scholarly journals First-principles and semiempirical calculations for bound-hole polarons inKNbO3

1999 ◽  
Vol 60 (1) ◽  
pp. 1-5 ◽  
Author(s):  
E. A. Kotomin ◽  
R. I. Eglitis ◽  
A. V. Postnikov ◽  
G. Borstel ◽  
N. E. Christensen
Keyword(s):  
First Principles ◽  
Semiempirical Calculations

scholarly journals First-principles and semiempirical calculations forFcenters inKNbO3

1997 ◽  
Vol 56 (14) ◽  
pp. 8599-8604 ◽  
Author(s):  
R. I. Eglitis ◽  
N. E. Christensen ◽  
E. A. Kotomin ◽  
A. V. Postnikov ◽  
G. Borstel
Keyword(s):  
First Principles ◽  
Semiempirical Calculations

scholarly journals Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study

2014 ◽  
Vol 16 (30) ◽  
pp. 15917-15926 ◽  
Author(s):  
Jonas Wirth ◽  
Rainer Neumann ◽  
Markus Antonietti ◽  
Peter Saalfrank
Keyword(s):  
Thermodynamic Model ◽  
First Principles ◽  
Water Oxidation ◽  
Oxidation Reaction ◽  
Carbon Nitride ◽  
Water Adsorption ◽  
Graphitic Carbon ◽  
Semiempirical Calculations ◽  
Graphitic Carbon Nitride

Water adsorption on graphitic carbon nitride is studied by means of first principles and semiempirical calculations. Using a thermodynamic model, the photocatalytic water oxidation reaction is found to be hindered by a very large overpotential.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock

Review of From First Principles: An Experiment on Ageing.

1997 ◽  
Vol 42 (2) ◽  
pp. 173-174
Author(s):  
Terri Gullickson
Keyword(s):  
First Principles

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra
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