Modeling amino acid side chains. 1. Determination of net atomic charges from ab initio self-consistent-field molecular electrostatic properties

1992 ◽  
Vol 96 (25) ◽  
pp. 10276-10284 ◽  
Author(s):  
Christophe Chipot ◽  
Bernard Maigret ◽  
Jean Louis Rivail ◽  
Harold A. Scheraga
Keyword(s):  
Amino Acid ◽  
Ab Initio ◽  
Atomic Charges ◽  
Side Chains ◽  
Electrostatic Properties ◽  
Consistent Field ◽  
Self Consistent ◽  
Amino Acid Side Chains ◽  
Self Consistent Field

Brushes and lamellar mesophases of comb-shaped (co)polymers: a self-consistent field theory

2020 ◽  
Vol 22 (40) ◽  
pp. 23385-23398
Author(s):  
Ivan V. Mikhailov ◽  
Ekaterina B. Zhulina ◽  
Oleg V. Borisov
Keyword(s):  
Field Theory ◽  
Main Chain ◽  
Side Chains ◽  
Comb Polymers ◽  
Grafting Density ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

Superimposed distributions of main chain ends in brush of comb polymers with different length and grafting density of side chains.

scholarly journals The General MCSCF Method with Full Symmetry Reduction

1990 ◽  
Vol 43 (5) ◽  
pp. 439 ◽  
Author(s):  
Clemens CJ Roothaan
Keyword(s):  
Quadratic Convergence ◽  
Symmetry Reduction ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Full Symmetry

A general multi-configuration self-consistent field (MCSCF) model is presented. The model permits the determination of wavefunctions for a collection of different physical states, achieves all possible group-theoretical reductions, and exhibits quadratic convergence.

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