相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Automated Transition State Searches without Evaluating the Hessian
Shaama Mallikarjun Sharada et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Density Functional Theory (DFT) Study on the Dehydration of Cellulose
Minhua Zhang et al.
ENERGY & FUELS (2011)
Efficient exploration of reaction paths via a freezing string method
Andrew Behn et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Geometry optimization
H. Bernhard Schlegel
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Computational Study of Factors Controlling the Boat and Chair Transition States of Ireland-Claisen Rearrangements
Seref Gul et al.
JOURNAL OF ORGANIC CHEMISTRY (2010)
Mechanisms for anionic butadiene polymerization with alkyl lithium species1
Peter Margl
CANADIAN JOURNAL OF CHEMISTRY (2009)
Geometry optimization with QM/MM methods II: Explicit quadratic coupling
T Vreven et al.
MOLECULAR PHYSICS (2006)
Treating dispersion effects in extended systems by hybrid MP2 : DFT calculations - protonation of isobutene in zeolite ferrierite
Christian Tuma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
A Heyden et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Comparison of methods for finding saddle points without knowledge of the final states
RA Olsen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory.: Application to C10H10 and defect migration in crystalline silicon
Y Kumeda et al.
CHEMICAL PHYSICS LETTERS (2001)