Enhancing Automated Reaction Discovery with Boxed Molecular Dynamics in Energy Space-Reference-Cited by-同舟云学术

Enhancing Automated Reaction Discovery with Boxed Molecular Dynamics in Energy Space

Published:2019-10-23 Issue:1 Volume:2 Page:
ISSN:2570-4206
Container-title:ChemSystemsChem
language:en
Short-container-title:ChemSystemsChem

Author:

Jara‐Toro Rafael A.¹,Pino Gustavo A.¹,Glowacki David R.²,Shannon Robin J.²,Martínez‐Núñez Emilio³

Affiliation:

1. INIFIQC (CONICET-UNC) Dpto. De Fisicoquímica-Facultad de Ciencias Químicas-Centro Láser de Ciencias MolecularesUniversidad de Córdoba Ciudad Universitaria X50000HUA Córdoba Argentina

2. Centre for Computational Chemistry School of ChemistryUniversity of Bristol Cantock's Close Bristol BS8 1TS UK

3. Departmento de Química Física, Facultade de QuímicaUniversidade de Santiago de Compostela 15782 Santiago de Compostela Spain

Publisher

Wiley

Subject

General Earth and Planetary Sciences,General Environmental Science

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/syst.201900024

Reference107 articles.

1. Geometry optimization

2. Exploring potential energy surfaces with transition state calculations

3. Gradient extremals and steepest descent lines on potential energy surfaces

4. Use of an eigenmode method to locate the stationary points on the potential energy surfaces of selected argon and water clusters

5. Transition state structures and reaction profiles from constrained optimization procedure. Implementation in the framework of density functional theory

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