Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method-Reference-Cited by-同舟云学术

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Published:2004-10-21 Issue:1 Volume:1 Page:61-69
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hratchian H. P.¹,Schlegel H. B.¹

Affiliation:

1. Department of Chemistry and Institute for Scientific Computing, Wayne State University, Detroit, Michigan 48202

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct0499783

Reference66 articles.

1. Garrett, B. C.; Truhlar, D. G. InEncyclopedia of Computational Chemistry; Schleyer, P. v. R., Allinger, N. L., Kollman, P. A., Clark, T., Schaefer, H. F., III, Gasteiger, J., Schreiner, P. R., Eds.; Wiley: Chichester, 1998; pp 3094−3104.

2. Variational Transition State Theory

3. Current Status of Transition-State Theory

Cited by 836 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A comprehensive experimental and theoretical study of thermal response mechanisms of TKX-50 and HMX;Fuel;2024-11

2. Combination of oxidative and reductive effects of phenolic compounds on the degradation of aniline disinfection by-products by free radicals;Journal of Hazardous Materials;2024-11

3. Theoretical evidence for a pH-dependent effect of carbonate on the degradation of sulfonamide antibiotics;Environmental Pollution;2024-11

4. First principles modeling of WO3 transport in molten Na2WO4 via a grotthuss-like mechanism and the kinetic characterization involved;Journal of Molecular Liquids;2024-10

5. New insights into the reaction mechanisms and kinetics of aromatic compounds degraded by ClO· and BrO· to produce disinfection by-products;Journal of Environmental Chemical Engineering;2024-10