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DEVELOPMENT OF A COMBINED DIVIDE-AND-CONQUER QUANTUM-MECHANICS MOLECULAR MECHANICS METHOD WITHIN THE ADF PROGRAM SYSTEM
被引:0
|
作者
:
WOO, TK
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
WOO, TK
[
1
]
DICKSON, RM
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
DICKSON, RM
[
1
]
ZIEGLER, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
UNIV CALGARY,DEPT CHEM,CALGARY,AB T2N 1N4,CANADA
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
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A method of combined quantum mechanical (QM) molecular mechanics (MM) treatment of large polyatomic systems with charge transfer between the QM and MM fragments
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[33]
FREE-ENERGY PERTURBATION METHOD FOR CHEMICAL-REACTIONS IN THE CONDENSED PHASE - A DYNAMICAL-APPROACH BASED ON A COMBINED QUANTUM AND MOLECULAR MECHANICS POTENTIAL
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Development of Site-Specific Mg2+-RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics Simulations
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Magistrato, Alessandra
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