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The Journal of Chemical Physics|June 18, 2009
On the phase diagram of water with density functional theory potentials: The melting temperature of ice I(h) with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionalsSoohaeng Yoo, Xiao Cheng Zeng, Sotiris S XantheasJournal of the American Chemical Society|May 14, 2009
Low-energy networks of the T-cage (H2O)24 cluster and their use in constructing periodic unit cells of the structure I (sI) hydrate latticeSoohaeng Yoo, Mikhail V Kirov, Sotiris S XantheasThe Journal of Chemical Physics|July 30, 2004
High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentialsGeorge S Fanourgakis, Edoardo Aprà, Sotiris S XantheasPhysical Chemistry Chemical Physics : PCCP|January 24, 2023
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 methodsKristina M Herman, Edoardo Aprà, Sotiris S XantheasThe Journal of Physical Chemistry. B|September 3, 2009
Infrared spectroscopy and hydrogen-bond dynamics of liquid water from centroid molecular dynamics with an ab initio-based force fieldFrancesco Paesani, Sotiris S Xantheas, Gregory A VothThe Journal of Physical Chemistry. B|March 25, 2014
Isomers and conformational barriers of gas-phase nicotine, nornicotine, and their protonated formsTomoki Yoshida, William A Farone, Sotiris S XantheasPhysical Chemistry Chemical Physics : PCCP|July 8, 2016
Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24Suehiro Iwata, Dai Akase, Misako Aida, et al.Journal of the American Chemical Society|March 4, 2017
Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon AtomsGary E Douberly, Roger E Miller, Sotiris S XantheasThe Journal of Physical Chemistry. A|February 17, 2012
Vapor phase infrared spectroscopy and ab initio fundamental anharmonic frequencies of ammonia boraneRobert L Sams, Sotiris S Xantheas, Thomas A BlakePhysical Chemistry Chemical Physics : PCCP|October 3, 2018
The activation of carbon dioxide by first row transition metals (Sc-Zn)Kacper Blaziak, Demeter Tzeli, Sotiris S Xantheas, et al.Pageof 15