Grid-Based Empirical Improvement of Molecular Potential Energy Surfaces
Author:
Affiliation:
1. MTA-ELTE Research Group on Complex Chemical Systems, P.O. Box 32, H-1518 Budapest 112, Hungary
2. Laboratory on Molecular Structure and Dynamics, Institute of Chemistry, Eötvös University, Pázmány Péter sétány 1/A, H-1117 Budapest, Hungary
Funder
Directorate General for Employment, Social Affairs and Inclusion
Orsz?gos Tudom?nyos Kutat?si Alapprogramok
T?MOP 4.2.4. A/1-11-1-2012-0001
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp504348f
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1. Zur Quantentheorie der Molekeln
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3. A Nested Molecule-Independent Neural Network Approach for High-Quality Potential Fits
4. Recalibration of a single-valued double many-body expansion potential energy surface for ground-state hydroperoxy and dynamics calculations for the oxygen atom + hydroxyl .fwdarw. oxygen + hydrogen atom reaction
5. Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
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