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Chemical Physics Letters, ISSN 0009-2614, 09/2017, Volume 683, pp. 286 - 290
[Display omitted] •H atom - transition metal full-dimensional potential energy surface is constructed.•The genetic algorithm is applied to the fitting the... 
Potential energy surface | Global optimization | Effective Medium Theory | Genetic algorithm | TRANSITION | CHEMICAL-BINDING | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DIFFUSION | MOLECULAR-DYNAMICS SIMULATION | Algorithms | Transition metal compounds | Hydrogen | Force and energy
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2/2018, Volume 2, Issue 8, pp. 5415 - 5426
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 11/2019, Volume 9, Issue 6, p. n/a
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2015, Volume 36, Issue 31, pp. 2291 - 2301
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 07/2010, Volume 133, Issue 2, pp. 024306 - 024306-15
In this work a reliable full nine-dimensional potential energy surface for studying the dynamics of H 5 + is constructed, which is completely symmetric under... 
MONTE-CARLO | SELECTION-RULES | REACTIVE COLLISIONS | TRIPLET H-3(+) | GLOBAL FIT | STATIONARY-POINTS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | HYDROGEN CLUSTERS | DEUTERIUM FRACTIONATION | INTERSTELLAR CLOUDS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 18
In this work, we present a global potential energy surface for the ground electronic state of the H-4(+) based on ab initio calculations. The final fit is... 
HYDROGEN | CROSS-SECTIONS | GLOBAL FIT | H-3(+) | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | ION | H-2 | EXCHANGE | CURVES
Journal Article
Faraday discussions, ISSN 1359-6640, 10/2018, Volume 211, pp. 31 - 43
Ab initio structure prediction methods have been nowadays widely used as powerful tools for structure searches and materials discovery. However, they are... 
Physics - Materials Science
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 05/2017, Volume 1107, Issue Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved., pp. 136 - 141
[Display omitted] •Global Optimizations of Pt6 with four functional forms (PBE, PBE0, TPSS, TPSSh).•Consideration of the first five spin states.•Global... 
Pt clusters | Global optimization | DFT methods | Low-lying structures | Analytical chemistry | Chemical Sciences
Journal Article
Computer Physics Communications, ISSN 0010-4655, 02/2020, Volume 247, p. 106913
A general program to fit global potential energy surfaces of ABC, AB2, and A3 triatomic molecules to ab initio points is reported. It is based on the... 
Global potential functions | Potential energy surfaces | CHIPR | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | MULTIPROPERTY FIT | AB-INITIO ENERGIES | PHYSICS, MATHEMATICAL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 21, p. 214112
Journal Article
by Maeda, S and Ohno, K
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 05/2007, Volume 111, Issue 20, pp. 4527 - 4534
The potential energy surface (PES) of water octamers has been explored by the scaled hypersphere search method. Among 164 minima on the PES (based on... 
LENNARD-JONES CLUSTERS | MONTE-CARLO | TRANSITION | CHEMICAL-REACTIONS | MODEL (H2O)8 | PHASE-CHANGES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | SPECTRA | GLOBAL MINIMA | ELECTRONIC-STRUCTURE | Monte Carlo method | Water chemistry | Usage | Structure | Hydrogen | Analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2016, Volume 145, Issue 11
Full 9-dimensional ab initio potential energy surfaces for the methane molecule are constructed using extended electronic structure coupled-cluster... 
INFRARED-SPECTRUM | CM(-1) | EMISSION-SPECTROSCOPY | DIPOLE-MOMENT SURFACES | VIBRATION-ROTATION RESONANCES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GLOBAL ANALYSIS | BASIS-SETS | AMPLITUDE NUCLEAR MOTION | LINE LISTS | MOLECULES
Journal Article