vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces-Reference-Cited by-同舟云学术

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vdW‐TSSCDS—An automated and global procedure for the computation of stationary points on intermolecular potential energy surfaces

Published:2019-07-17 Issue:21 Volume:119 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Kopec Sabine¹^ORCID,Martínez‐Núñez Emilio²^ORCID,Soto Juan³^ORCID,Peláez Daniel¹^ORCID

Affiliation:

1. Université de Lille, CNRS, UMR 8523 ‐ PhLAM ‐ Physique des Lasers Atomes et Molécules Lille France

2. Departamento de Química Física, Facultade de Química, Campus VidaUniversidade de Santiago de Compostela Santiago de Compostela Spain

3. Department of Physical Chemistry, Faculty of SciencesUniversity of Málaga Málaga Spain

Funder

Région Hauts-de-France

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26008

Reference132 articles.

1. A new approach for finding a transition state connecting a reactant and a product without initial guess: applications of the scaled hypersphere search method to isomerization reactions of HCN, (H2O)2, and alanine dipeptide

2. Methods to locate saddle points in complex landscapes

3. Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method

4. A climbing image nudged elastic band method for finding saddle points and minimum energy paths

5. A generalized synchronous transit method for transition state location

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