ORBITAL OPTIMIZATION TECHNIQUES - COMPARATIVE-STUDY IN A SEMI-EMPIRICAL FRAMEWORK

被引:12
|
作者
ADNAN, SSZ
BHATTACHARYA, S
MUKHERJEE, D
机构
[1] UNIV CALCUTTA,DEPT PURE CHEM,CALCUTTA 700009,INDIA
[2] INDIAN ASSOC CULTIVAT SCI,DEPT PHYS CHEM,CALCUTTA 700032,INDIA
关键词
D O I
10.1002/qua.560140307
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:289 / 297
页数:9
相关论文
共 50 条
  • [31] ON IMPORTANCE OF CORRELATION EFFECTS FOR PARAMETERS OF SEMI-EMPIRICAL MOLECULAR ORBITAL CALCULATIONS
    HANSEN, AE
    THEORETICA CHIMICA ACTA, 1967, 7 (03): : 230 - &
  • [32] A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins
    Sundararajan, M
    McNamara, JP
    Mohr, M
    Hillier, IH
    Wang, H
    BIOCHEMICAL SOCIETY TRANSACTIONS, 2005, 33 : 20 - 21
  • [33] A SEMI-EMPIRICAL MOLECULAR-ORBITAL STUDY OF TRANSITION-METALS MALEONITRILEDITHIOLATE REDOX SERIES
    ZALIS, S
    VLCEK, AA
    INORGANICA CHIMICA ACTA-ARTICLES, 1982, 58 (MAR): : 89 - 93
  • [34] Framework for definition of design formulations from empirical and semi-empirical resistance models
    Castaldo, Paolo
    Gino, Diego
    Carbone, Vincenzo Ilario
    Mancini, Giuseppe
    STRUCTURAL CONCRETE, 2018, 19 (04) : 980 - 987
  • [35] Optical transitions in oligothiophenes : a semi-empirical study
    Maud, JM
    Hu, L
    SYNTHETIC METALS, 1999, 101 (1-3) : 596 - 596
  • [36] A semi-empirical study of small copper clusters
    Datta, RP
    Banerjea, A
    Mookerjee, A
    Bhattacharyya, AK
    MODERN PHYSICS LETTERS B, 1996, 10 (06): : 211 - 221
  • [37] Optical transitions in oligothiophenes: a semi-empirical study
    Maud, J.M.
    Hu, L.
    Synthetic Metals, 1999, 101 (01):
  • [38] A semi-empirical study on the electronic structure of ellipticines
    Barone, PMVB
    Dantas, SO
    Galvao, DS
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 465 (2-3): : 219 - 229
  • [39] Some Aspects of the Comparative Study of Semi-empirical Combustion Models on FLUENT and OpenFOAM Codes
    Lekic, Sreten
    Savic, Mihajlo
    Gvero, Petar
    HIGH-PERFORMANCE COMPUTING INFRASTRUCTURE FOR SOUTH EAST EUROPE'S RESEARCH COMMUNITIES: RESULTS OF THE HP-SEE USER FORUM 2012, 2014, 2 : 93 - 98
  • [40] A comparative semi-empirical study of the effect of ring ortho-substitution on the conformation of diphenylamine
    Boyle, A
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 469 : 15 - 23