Determination of Arrhenius Parameters for Propagation in Free-Radical Polymerizations:  An Assessment of ab Initio Procedures

1996 ◽  
Vol 100 (49) ◽  
pp. 18997-19006 ◽  
Author(s):  
Johan P. A. Heuts ◽  
Robert G. Gilbert ◽  
Leo Radom
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Arrhenius Parameters ◽  
Radical Polymerizations

When Mayo falls short (Ctr ≫ 1): the use of cumulative chain length distribution data in the determination of chain transfer constants (Ctr) for radical polymerizations

2020 ◽  
Vol 11 (26) ◽  
pp. 4281-4289
Author(s):  
Matt K. Donald ◽  
Stefan A. F. Bon
Keyword(s):  
Molecular Weight ◽  
Free Radical ◽  
Chain Length ◽  
Weight Distribution ◽  
Chain Transfer ◽  
Length Distribution ◽  
Distribution Data ◽  
Chain Length Distribution ◽  
Radical Polymerizations

A method to determine chain transfer constants in free radical polymerizations that are >1 using molecular weight distribution data.

Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates

ChemPhysChem ◽  
2005 ◽  
Vol 6 (1) ◽  
pp. 180-189 ◽  
Author(s):  
V. Van Speybroeck ◽  
K. Van Cauter ◽  
B. Coussens ◽  
M. Waroquier
Keyword(s):  
Free Radical ◽  
Ab Initio ◽  
Cost Effective ◽  
Reaction Rates ◽  
Ab Initio Study ◽  
Radical Polymerizations

New developments in the ab initio determination of transition metal alloys phase diagram

1993 ◽  
Vol 90 ◽  
pp. 249-254 ◽  
Author(s):  
C Wolverton ◽  
M Asta ◽  
S Ouannasser ◽  
H Dreyssé ◽  
D de Fontaine
Keyword(s):  
Phase Diagram ◽  
Transition Metal ◽  
Ab Initio ◽  
Metal Alloys ◽  
New Developments ◽  
Transition Metal Alloys

$\mathit{Ab\!-\!initio}$ Determination of Magnetic Interface Coupling Constants for Magnetic Multilayers

1997 ◽  
Vol 7 (11) ◽  
pp. 1299-1304 ◽  
Author(s):  
P. Weinberger ◽  
C. Sommers ◽  
U. Pustogowa ◽  
L. Szunyogh ◽  
B. Újfalussy
Keyword(s):  
Ab Initio ◽  
Magnetic Multilayers ◽  
Coupling Constants ◽  
Interface Coupling

Ab initio structure determination of cytochrome c6 by combined reciprocal space-real space approach

2003 ◽  
Vol 218 (1) ◽  
Author(s):  
K. Chowdhury ◽  
S. Ghosh ◽  
M. Mukherjee
Keyword(s):  
Cytochrome C ◽  
Ab Initio ◽  
Structure Determination ◽  
Direct Method ◽  
Real Space ◽  
Reciprocal Space ◽  
Cytochrome C6 ◽  
Ab Initio Structure ◽  
Space Approach

AbstractThe direct method program SAYTAN has been applied successfully to redetermine the structure of cytochrome c

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

scholarly journals New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon–nitrogen isomorphism in Fe-compounds

RSC Advances ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 3577-3581 ◽  
Author(s):  
Nursultan Sagatov ◽  
Pavel N. Gavryushkin ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Ab Initio ◽  
Structure Prediction ◽  
Harmonic Approximation ◽  
Crystal Structure Prediction ◽  
Earth’S Core ◽  
Earth's Core ◽  
Core Conditions

We carried out ab initio calculations on the crystal structure prediction and determination of P–T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3.

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