Zobrazeno 1 - 10 of 12 pro vyhledávání: '"Sotiris Xantheas"'
2
A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods
Autor: Sotiris Xantheas, Edoardo Apra, Kristina Herman
Publikováno v: Physical Chemistry Chemical Physics. 25:4824-4838
We have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface and used them to evaluate to assess the accuracy of numerous lower scaling methods for both the structures and energetic
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::865444d96f257470d89304d654bacef0
https://doi.org/10.1039/d2cp04335a
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3
An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n = 2–25
Autor: Sotiris Xantheas, Kristina Herman
Publikováno v: Physical Chemistry Chemical Physics. 25:7120-7143
We assess the performance of 7 pairwise additive and 8 families of many-body potentials in reproducing high-level ab initio benchmark values for the binding energy and the many-body expansion (MBE) of water clusters n = 2–11, 16–17, 20, 25.
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9de3aa54a9baca8d2e7512537085964
https://doi.org/10.1039/d2cp03241d
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4
The many-body expansion for metals. I. The alkaline earth metals Be, Mg, and Ca
Autor: Sotiris Xantheas, Joani Mato, Demeter Tzeli
Publikováno v: The Journal of chemical physics. 157(8)
We examine the many-body expansion (MBE) for alkaline earth metal clusters, Be n, Mg n, Ca n ( n = 4, 5, 6), at the Møller–Plesset second order perturbation theory, coupled-cluster singles and doubles with perturbative triples, multi-reference per
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f4af638c44dab55dc45c723ff4f5a10
https://pubmed.ncbi.nlm.nih.gov/36049988
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6
Vibrational levels of a generalized Morse potential
Autor: Sotiris Xantheas, Garrett Santis, Saad Qadeer, Panos Stinis
Publikováno v: The Journal of Chemical Physics. 157:144104
A Generalized Morse Potential (GMP) is an extension of the Morse Potential (MP) with an additional exponential term and an additional parameter that compensate for MP's erroneous behavior in the long range part of the interaction potential. Because o
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9672bd97a7d2d189a40ca125f59a1cf
https://doi.org/10.1063/5.0103433
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8
Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported 'first row anomaly' in XHn (X = C, Si, Ge, Sn; n = 1–4)
Autor: Sotiris Xantheas, Demeter Tzeli
Publikováno v: The Journal of Chemical Physics. 156:244303
We present a new, novel implementation of the Many-Body Expansion (MBE) to account for the breaking of covalent bonds, thus extending the range of applications from its previous popular usage in the breaking of hydrogen bonds in clusters to molecules
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8b199d17a94d6e209d5aff07691f5c8b
https://doi.org/10.1063/5.0095329
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9
Akademický článek
Lowest-Energy Structures of Water Clusters (H2O)11and (H2O)13.
Autor: Satya Bulusu, Soohaeng Yoo, Edo Aprà, Sotiris Xantheas, Xiao Cheng Zeng
Publikováno v: Journal of Physical Chemistry A; Oct2006, Vol. 110 Issue 42, p11781-11784, 4p
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