AB-INITIO QUANTUM-CHEMICAL CALCULATIONS ON LARGE BIOLOGICAL-SYSTEMS

被引:0
|
作者
FRIESNER, RA [1 ]
机构
[1] COLUMBIA UNIV,DEPT CHEM,NEW YORK,NY 10027
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:84 / PHYS
相关论文
共 50 条
  • [21] AB-INITIO CALCULATIONS ON UREA
    ELBERT, ST
    DAVIDSON, ER
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) : 857 - 892
  • [22] Ab-initio ZORA calculations
    Faas, S
    Snijders, JG
    van Lenthe, JH
    QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS, VOL 1: BASIC PROBLEMS AND MODEL SYSTEMS, 2000, 2 : 251 - 261
  • [23] Ab initio quantum chemical methods for biological and materials science calculations.
    Ringnalda, M
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1996, 212 : 21 - PHYS
  • [24] AB-INITIO CALCULATIONS ON LARGE MOLECULES USING MOLECULAR FRAGMENTS
    CHRISTOF.RE
    WEIMANN, L
    CHENEY, BV
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1971, (NSEP): : 192 - &
  • [25] Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers
    Frolov, Yu. V.
    Vashchenko, A. V.
    Mal'kina, A. G.
    Trofimov, B. A.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 50 (02) : 195 - 200
  • [26] Electronic structure of silicon nitride according to ab initio quantum-chemical calculations and experimental data
    S. S. Nekrashevich
    V. A. Gritsenko
    R. Klauser
    S. Gwo
    Journal of Experimental and Theoretical Physics, 2010, 111 : 659 - 666
  • [27] Ab initio quantum-chemical calculations of the energies and structures of 1,2-acetylenedithiol isomers
    Yu. V. Frolov
    A. V. Vashchenko
    A. G. Mal’kina
    B. A. Trofimov
    Journal of Structural Chemistry, 2009, 50 : 195 - 200
  • [28] Electronic structure of silicon nitride according to ab initio quantum-chemical calculations and experimental data
    Nekrashevich, S. S.
    Gritsenko, V. A.
    Klauser, R.
    Gwo, S.
    JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2010, 111 (04) : 659 - 666
  • [29] BIFURCATED HYDROGEN-BONDS IN DNA CRYSTAL-STRUCTURES - AN AB-INITIO QUANTUM-CHEMICAL STUDY
    SPONER, J
    HOBZA, P
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (02) : 709 - 714
  • [30] Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase
    Schofield, Jeremy
    THEORETICAL CHEMISTRY ACCOUNTS, 2006, 116 (1-3) : 18 - 30