Zobrazeno 1 - 10
of 78
pro vyhledávání: '"Charles A Weatherford"'
Autor:
Ermanno Gianinetti, Jozek S Kwiatkowski, Jerzy Leszczynski, Piotr Piecuch, Jiri Sponer, Thanh N Truong, Charles A Weatherford
This volume comprises six chapters which explore the development and applications of the methods of computational chemistry. The first chapter is on new developments in coupled-cluster (CC) theory. The homotopy method is used to obtain complete sets
A single-particle pseudo-potential that splits the effect of the electron–electron repulsive potential of Helium (He) atom into two noninteracting identical particle potentials is numerically computed. This is done by minimizing the expectation val
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::696bb9e31d7ea32433b357413981eccb
https://doi.org/10.1016/bs.aiq.2017.05.006
https://doi.org/10.1016/bs.aiq.2017.05.006
Autor:
Bala R. Ramachandran, Gennady L. Gutsev, Charles A. Weatherford, Naresh S. Dalal, Lavrenty G. Gutsev
Publikováno v:
Chemical Physics Letters. 636:121-128
The sensitivity of several experimentally accessible properties to the geometrical structure of the semiconductor (CdSe) 16 cluster is explored by density functional theory. Our test set consists of eleven (CdSe) 16 isomers belonging to various topol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04e4bf79bb7ecf4fc19ea9433f4cea64
https://doi.org/10.1016/j.cplett.2015.07.024
https://doi.org/10.1016/j.cplett.2015.07.024
This article presents the study of the effects of magnetic fields on non-distributed nuclear burning fronts as a possible solution to a fundamental problem for the thermonuclear explosion of a Chandrasekhar mass ($M_{Ch}$) white dwarf (WD), the curre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a564de4afe697265c61f312f5e69ce0f
http://arxiv.org/abs/1711.11103
http://arxiv.org/abs/1711.11103
Autor:
Lavrenty G. Gutsev, Charles A. Weatherford, Bala R. Ramachandran, Gennady L. Gutsev, Lewis Johnson, K. G. Belay
Publikováno v:
Chemical Physics. 430:62-68
The electronic and geometrical structures of a Fe 12 X family of binary clusters Fe 12 Al, Fe 12 Sc, Fe 12 Ti, Fe 12 V, Fe 12 Cr, Fe 12 Mn, Fe 12 Co, Fe 12 Ni, Fe 12 Cu, Fe 12 Zn, Fe 12 Y, Fe 12 Zr, Fe 12 Nb, Fe 12 Mo, Fe 12 Tc, Fe 12 Ru, Fe 12 Rh, F
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::757a721388aabfabe6cf17b3beded33d
https://doi.org/10.1016/j.chemphys.2013.12.014
https://doi.org/10.1016/j.chemphys.2013.12.014
This brief is based on computations performed on unary neutral and charged iron clusters, binary iron clusters, and iron clusters interacting with carbon and oxygen atoms as well as with a number of diatomics and water. The author considers geometric
Autor:
Burke Ritchie, Charles A. Weatherford
Publikováno v:
Advances in Physical Chemistry, Vol 2013 (2013)
The relationship between the spin of an individual electron and Fermi-Dirac statistics (FDS), which is obeyed by electrons in the aggregate, is elucidated. The relationship depends on the use of spin-dependent quantum trajectories (SDQT) to evaluate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6168d618db6abb281ab4c6c2251fe8d7
https://doi.org/10.1155/2013/497267
https://doi.org/10.1155/2013/497267
Publikováno v:
Chemical Physics Letters. 556:211-216
The electronic and geometrical structures of the clusters composed of 12 iron and 12 oxygen atoms are obtained using all-electron density functional theory. It is found that the states with geometrical structures corresponding to oxygen chemisorbed o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4980e3b6df0618228ad945e3bcaf4338
https://doi.org/10.1016/j.cplett.2012.11.054
https://doi.org/10.1016/j.cplett.2012.11.054
A numerical solution of the Kohn–Sham (KS) differential equation within the local density approximation is presented. The present method involves solving for the Hartree potential from its differential form which is the Poisson equation. Radial dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4840de5e7a82b3c075df9eec70e5b06e
https://doi.org/10.1016/bs.aiq.2015.06.004
https://doi.org/10.1016/bs.aiq.2015.06.004
Publikováno v:
International Journal of Quantum Chemistry. 113:71-75
The radial Slater-type orbitals (STO) can be simply obtained by repeated parametric differentiation of the Yukawa Potential with respect to α. A new compact two-range addition theorem (AdT) for the STO is herein derived by explicit parametric differ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a95d9b1b076ef7287ddd390ec759f0b
https://doi.org/10.1002/qua.24319
https://doi.org/10.1002/qua.24319