DEVELOPMENT OF A COMBINED DIVIDE-AND-CONQUER QUANTUM-MECHANICS MOLECULAR MECHANICS METHOD WITHIN THE ADF PROGRAM SYSTEM

被引：0
|
作者：
WOO, TK [1 ]
DICKSON, RM [1 ]
ZIEGLER, T [1 ]
机构：
[1] UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 1995年 / 209卷
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：154 / PHYS
相关论文
共 34 条
  • [1] A COMBINED QUANTUM MOLECULAR MECHANICS SCHEME BASED ON YANG DIVIDE-AND-CONQUER APPROACH TO DENSITY-FUNCTIONAL THEORY
    STAMANT, A
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 7 - PHYS
  • [2] A HYBRID DIVIDE-AND-CONQUER DFT/MOLECULAR MECHANICS METHOD TO STUDY ENZYME REACTION-MECHANISMS
    PANIGRAHY, S
    BASH, PA
    [J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 68 - COMP
  • [3] Block-adaptive quantum mechanics: An adaptive divide-and-conquer approach to interactive quantum chemistry
    Bosson, Mael
    Grudinin, Sergei
    Redon, Stephane
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 34 (06) : 492 - 504
  • [4] Combined quantum-mechanics/molecular-mechanics, molecular docking studies on hemorrhoid drug
    Maheswari, C. Uma
    Muthu, S.
    Sundius, Tom
    [J]. RESULTS IN CHEMISTRY, 2023, 5
  • [5] Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model
    Jensen, L
    Swart, M
    van Duijnen, PT
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (03):
  • [6] QUANTUM-MECHANICS OF A MOLECULAR-SYSTEM ADSORBED ON A DIELECTRIC SURFACE
    OH, HG
    LEE, HR
    GEORGE, TF
    UM, CI
    CHOI, YM
    KAHNG, WH
    [J]. PHYSICAL REVIEW A, 1989, 40 (01): : 45 - 53
  • [7] ATOMIC AND MOLECULAR QUANTUM-MECHANICS BY THE PATH INTEGRAL MOLECULAR-DYNAMICS METHOD
    SCHARF, D
    JORTNER, J
    LANDMAN, U
    [J]. CHEMICAL PHYSICS LETTERS, 1986, 130 (06) : 504 - 510
  • [8] Hydrogen interaction with single-walled carbon nanotubes: A combined quantum-mechanics/molecular-mechanics study
    Froudakis, GE
    [J]. NANO LETTERS, 2001, 1 (04) : 179 - 182
  • [9] The development and validation of a pseudoatoms approach for combined quantum mechanics and molecular mechanics calculations of polypeptide
    Zhang, Zhiqiang
    Xu, Liancai
    Wang, Guoqing
    Shao, Chen
    Jiang, Ling
    [J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1043 : 38 - 46
  • [10] Technique of Definition Areas Requiring a Quantum Description Within of the Hybrid Method (Quantum Mechanics / Molecular Mechanics)
    Glukhova, O. E.
    Kolesnikova, A. S.
    Slepchenkov, M. M.
    Savostianov, G., V
    [J]. IZVESTIYA SARATOVSKOGO UNIVERSITETA NOVAYA SERIYA-MATEMATIKA MEKHANIKA INFORMATIKA, 2013, 13 (04): : 59 - 66
1234