Analytic ab initio determination of the elastic modulus in stereoregular polymers: Analytical integral derivatives, long-range effects, implementation, and examples

Journal of Chemical Physics

Volumn 118, Issue 1, 2003, Pages 373-388

  Jacquemin, Denis ^a   André, Jean Marie ^a   Champagne, Benoît ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; GEOMETRY; INTEGRAL EQUATIONS; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; OLIGOMERS; OPTIMIZATION; POLYETHYLENE GLYCOLS; POTENTIAL ENERGY;

ATOMIC ORBITAL CENTER; CARTESIAN COORDINATES; CRYSTAL-ORBITAL METHOD; HARTFREE-FOCK LEVEL; HERMITE INTEGRALS; PACKED-COULOMB INTEGRALS; SELF-CONSISTENT FIELD ENERGY; STEREOREGULAR POLYMERS; UNIT CELL;

ELASTIC MODULI;

EID: 0037255208     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1523909     Document Type: Article

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