Understanding and Controlling the Reactivity of the Calcium Silicate phases from First Principles

2012 ◽  
Vol 24 (7) ◽  
pp. 1262-1267 ◽  
Author(s):  
E. Durgun ◽  
H. Manzano ◽  
R. J. M. Pellenq ◽  
Jeffrey C. Grossman
Keyword(s):  
First Principles ◽  
Calcium Silicate

scholarly journals The Characterization, Stability, and Reactivity of Synthetic Calcium Silicate Surfaces from First Principles

2014 ◽  
Vol 118 (28) ◽  
pp. 15214-15219 ◽  
Author(s):  
E. Durgun ◽  
H. Manzano ◽  
P. V. Kumar ◽  
Jeffrey C. Grossman
Keyword(s):  
First Principles ◽  
Calcium Silicate

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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