Application of a dynamic method of minimisation in the study of reaction surfaces
- 1 August 1988
- journal article
- Published by Springer Nature in Theoretical Chemistry Accounts
- Vol. 74 (2) , 85-99
- https://doi.org/10.1007/bf00528319
Abstract
No abstract availableKeywords
This publication has 14 references indexed in Scilit:
- Systematic determination of MCSCF equilibrium and transition structures and reaction pathsThe Journal of Chemical Physics, 1986
- An efficient algorithm for the approximate location of transition structures in a diabatic surface formalismChemical Physics Letters, 1986
- The exponential map and the representation of reaction surfacesJournal of Molecular Structure: THEOCHEM, 1985
- Walking on potential energy surfacesThe Journal of Physical Chemistry, 1983
- An improved version of the original leap-frog dynamic method for unconstrained minimization: LFOP1(b)Applied Mathematical Modelling, 1983
- A new and dynamic method for unconstrained minimizationApplied Mathematical Modelling, 1982
- On finding transition statesThe Journal of Chemical Physics, 1981
- Efficient determination and characterization of transition states using ab-initio methodsChemical Physics Letters, 1977
- Structure of transition states in organic reactions. General theory and an application to the cyclobutene-butadiene isomerization using a semiempirical molecular orbital methodJournal of the American Chemical Society, 1972
- Minimization of polypeptide energyArchives of Biochemistry and Biophysics, 1971