Reaction path following in mass-weighted internal coordinates

Carlos. Gonzalez; H. Bernhard. Schlegel

doi:10.1021/j100377a021

Reaction path following in mass-weighted internal coordinates

The Journal of Physical Chemistry ◽

10.1021/j100377a021 ◽

1990 ◽

Vol 94 (14) ◽

pp. 5523-5527 ◽

Cited By ~ 3828

Author(s):

Carlos. Gonzalez ◽

H. Bernhard. Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Internal Coordinates ◽

Reaction Path Following

Permeation and gating in proteins: Kinetic Monte Carlo reaction path following

The Journal of Chemical Physics ◽

10.1063/1.1924501 ◽

2005 ◽

Vol 122 (21) ◽

pp. 214901 ◽

Cited By ~ 8

Author(s):

Gennady V. Miloshevsky ◽

Peter C. Jordan

Keyword(s):

Monte Carlo ◽

Reaction Path ◽

Kinetic Monte Carlo ◽

Path Following ◽

Reaction Path Following

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cra004 ◽

2002 ◽

Author(s):

H. Bernhard Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Reaction Path Following

An improved algorithm for reaction path following

The Journal of Chemical Physics ◽

10.1063/1.456010 ◽

1989 ◽

Vol 90 (4) ◽

pp. 2154-2161 ◽

Cited By ~ 3869

Author(s):

Carlos Gonzalez ◽

H. Bernhard Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Reaction Path Following ◽

Improved Algorithm

Improved algorithms for reaction path following: Higher‐order implicit algorithms

The Journal of Chemical Physics ◽

10.1063/1.461606 ◽

1991 ◽

Vol 95 (8) ◽

pp. 5853-5860 ◽

Cited By ~ 489

Author(s):

Carlos Gonzalez ◽

H. Bernhard Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Higher Order ◽

Reaction Path Following

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

Journal of Chemical Theory and Computation ◽

10.1021/ct0499783 ◽

2004 ◽

Vol 1 (1) ◽

pp. 61-69 ◽

Cited By ~ 570

Author(s):

H. P. Hratchian ◽

H. B. Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Reaction Path Following ◽

Predictor Corrector

On the Elber–Karplus reaction path-following method and related procedures

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00832-5 ◽

1999 ◽

Vol 311 (3-4) ◽

pp. 328-334 ◽

Cited By ~ 5

Author(s):

L.L. Stachó ◽

Gy. Dömötör ◽

M.I. Bán

Keyword(s):

Reaction Path ◽

Path Following ◽

Reaction Path Following

Quadratic steepest descent on potential energy surfaces. II. Reaction path following without analytic Hessians

The Journal of Chemical Physics ◽

10.1063/1.465995 ◽

1993 ◽

Vol 99 (7) ◽

pp. 5269-5275 ◽

Cited By ~ 38

Author(s):

Jun‐Qiang Sun ◽

Klaus Ruedenberg

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Reaction Path ◽

Path Following ◽

Steepest Descent ◽

Reaction Path Following ◽

Energy Surfaces

Some thoughts on reaction-path following

Journal of the Chemical Society Faraday Transactions ◽

10.1039/ft9949001569 ◽

1994 ◽

Vol 90 (12) ◽

pp. 1569 ◽

Cited By ~ 49

Author(s):

H. Bernhard Schlegel

Keyword(s):

Reaction Path ◽

Path Following ◽

Reaction Path Following

Reaction Path Following with Sparse Interpolation

Journal of Chemical Theory and Computation ◽

10.1021/ct5004669 ◽

2014 ◽

Vol 10 (8) ◽

pp. 2942-2949 ◽

Cited By ~ 8

Author(s):

James Nance ◽

Elena Jakubikova ◽

C. T. Kelley

Keyword(s):

Reaction Path ◽

Path Following ◽

Sparse Interpolation ◽

Reaction Path Following

Reaction path following by quadratic steepest descent

Theoretical Chemistry Accounts ◽

10.1007/s002140050362 ◽

1998 ◽

Vol 100 (1-4) ◽

pp. 21-30 ◽

Cited By ~ 33

Author(s):

Frank Eckert ◽

Hans-Joachim Werner

Keyword(s):

Reaction Path ◽

Path Following ◽

Steepest Descent ◽

Reaction Path Following