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Interpolation Methods for Molecular Potential Energy Surface Construction
The Journal of Physical Chemistry A, 2021The concept of a potential energy surface (PES) is one of the most important concepts in modern chemistry. A PES represents the relationship between the chemical system's energy and its geometry (i.e., atom positions) and can provide useful information about the system's chemical properties and reactivity.
Hyuk-Yong Kwon +3 more
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Potential energy surface discontinuities in local correlation methods
The Journal of Chemical Physics, 2004We have examined the occurence of discontinuities in bond-breaking potential energy surfaces given by local correlation methods based on the Pulay–Saebø orbital domain approach. Our analysis focuses on three prototypical dissociating systems: the C-F bond in fluoromethane, the C-C bond in singlet, ketene, and the central C-C bond in propadienone.
Nicholas J, Russ, T Daniel, Crawford
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Analytic energy gradients of the optimized effective potential method
The Journal of Chemical Physics, 2005The analytic energy gradients of the optimized effective potential (OEP) method in density-functional theory are developed. Their implementation in the direct optimization approach of Yang and Wu [Phys. Rev. Lett. 89, 143002 (2002)] and Wu and Yang [J. Theor. Comput. Chem.
Qin, Wu, Aron J, Cohen, Weitao, Yang
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Analysis of modeling methods of wind energy potential of a region
2016 XIth International Scientific and Technical Conference Computer Sciences and Information Technologies (CSIT), 2016In this paper the research and comparative analysis of methods for determining the probability of wind speed's recurrence by using Weibull distribution, gamma distribution and log-normal distribution based on statistic wind speed data were done. They give a possibility to substantiate the feasibility of using one of them in a specific area for modeling
Vitalii Kravchyshyn, Mykola Medykovskyj
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An energy-consistent method for potential energy curves of diatomic molecules
Journal of Physics B: Atomic, Molecular and Optical Physics, 1999A physically well behaved analytical potential of a diatomic system is constructed based on perturbation theory and a potential correction to the Murrell-Sorbie potential. Alternative formulae for rotational constants and ro-vibrational energies are suggested.
Weiguo Sun, Hao Feng
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