Academia.edu no longer supports Internet Explorer.
To browse Academia.edu and the wider internet faster and more securely, please take a few seconds to upgrade your browser.
2014
The interaction energy of a methane molecule encapsulated in a dodecahedral water cage is calculated using the MP2, MP2C, various dispersion-corrected DFT, and diffusion Monte Carlo (DMC) methods. The MP2, MP2C, and DMC methods give binding energies of −5.04, −4.60, and −5.3 ± 0.5 kcal/mol, respectively. In addition, the two- and three-body contributions are evaluated using the DFT, MP2, and CCSD(T) methods. All of the DFT methods considered appreciably overestimate the magnitude of the three-body contribution to the interaction energy. The two- and three-body energies are further analyzed by use of symmetry-adapted perturbation theory (SAPT) which allows decomposition into electrostatics, exchange, induction, and dispersion contributions. The SAPT calculations reveal that the induction, dispersion, and exchange three-body contributions to the methane-cage binding energy are all sizable, with the net three-body contribution to the binding energy being about 1 kcal/mol.
Journal of Physical Chemistry C, 2019
The journal of physical chemistry. A, 2013
The quantum Monte Carlo method is used to calculate the binding energy of an (H2O)16 cluster that has been the subject of several recent theoretical studies. The resulting interaction energy, -165.1(8) kcal/mol, is very close to our MP2 complete basis set limit interaction energy of -164.1 kcal/mol. Comparison of these results with those for the one-, two-, three-, and four-body interaction energies leads us to conclude that the five- and higher-body interactions are attractive, contributing over 2 kcal/mol to the net interaction energy of this (H2O)16 isomer.
Theoretical Chemistry Accounts, 2012
The Journal of Physical Chemistry C, 2009
Chemical Reviews, 2014
Physical Chemistry Chemical Physics, 2012
Molecular Simulation, 2019
● Concept of Curriculum Change ● Elements of successful Curriculum Change ● Factors affecting Curriculum change ● Role of students, teachers and educational administrators in Curriculum Change.
דין ודברים; Din u-Dvarim, 2024
Mental Health Challenges among Academicians During the COVID-19 Pandemic
4th International Meeting on Retouching of Cultural Heritage : Post-prints RECH4 (Croatia) : The Arts Academy, University of Split, 20th and 21st October 2017, 2018
Journal of Reformed Theology, 2016
The Journal of Turk-Islam World Social Studies, 2022
CESMAR -Quaderni Strategici, 2022
IASPM@Journal, 2016
West African Journal of Educational Sciences and Practice, 2022
Majalah Kedokteran Gigi Indonesia, 2013
Macromolecular Rapid Communications, 2017
Sanctum Domine, 2024
The Journal of Adhesion, 2019
Proceedings of SPIE, 1996
Conservation Biology, 2012
IEEE ... International Conference on Rehabilitation Robotics : [proceedings], 2011
Histopathology, 1991
Revista Brasileira de Otorrinolaringologia, 2004