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ACS电子期刊(11)
在“
ACS电子期刊
”中,
命中:
11
条,耗时:小于0.01 秒
在所有数据库中总计命中:
522
条
1.
Surface Hopping Dynamics with Correlated Single-Reference
Methods
: 9H-Adenine as a Case Study
作者:
Felix Plasser
;
Rachel Crespo-Otero
;
Marek Pederzoli
;
Jiri Pittner
;
Hans Lischka
;
Mario Barbatti
刊名:Journal of Chemical Theory and Computation
出版年:2014
2.
Fixed-Point Optimization of Atoms and Density in DFT
作者:
L. D. Marks
刊名:Journal of Chemical Theory and Computation
出版年:2013
3.
Reaction Path Optimization without NEB Springs or Interpolation Algorithms
作者:
P. Plessow
刊名:Journal of Chemical Theory and Computation
出版年:2013
4.
Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method
作者:
Joseph W. May
;
Jeremy D. Lehner
;
Michael J. Frisch
;
Xiaosong Li
刊名:Journal of Chemical Theory and Computation
出版年:2012
5.
Rigid Body Energy Minimization on Manifolds for Molecular Docking
作者:
Hanieh Mirzaei
;
Dmitri Beglov
;
Ioannis Ch. Paschalidis
;
Sandor Vajda
;
Pirooz Vakili
;
Dima Kozakov
刊名:Journal of Chemical Theory and Computation
出版年:2012
6.
Automated Transition State Searches without Evaluating the Hessian
作者:
Shaama Mallikarjun Sharada
;
Paul M. Zimmerman
;
Alexis T. Bell
;
Martin Head-Gordon
刊名:Journal of Chemical Theory and Computation
出版年:2012
7.
Geometry Optimization with Multilayer
Methods
Using Least-Squares Minimization
作者:
Wenkel Liang
;
Craig T. Chapman
;
Michael J. Frisch
;
Xiaosong Li
刊名:Journal of Chemical Theory and Computation
出版年:2010
8.
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations
作者:
Johannes Kstner
;
Joanne M. Carr
;
Thomas W. Keal
;
Walter Thiel
;
Adrian Wander
;
Paul Sherwood
刊名:Journal of Physical Chemistry A
出版年:2009
9.
Reaction Path Optimization with Holonomic Constraints and Kinetic Energy Potentials
作者:
Jason B. Brokaw
;
Kevin R. Haas
;
Jhih-Wei Chu
刊名:Journal of Chemical Theory and Computation
出版年:2009
10.
Multiscale Optimization of a Truncated
Newton
Minimization Algorithm and Application to Proteins and Protein-Ligand Complexes
作者:
Kai Zhu
;
Michael R. Shirts
;
Richard A. Friesner
;
Matthew P. Jacobson
刊名:Journal of Chemical Theory and Computation
出版年:2007
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