Zobrazeno 1 - 10
of 372
pro vyhledávání: '"James E. Boggs"'
Publikováno v:
Chemical Physics. 433:1-11
In this work, we have applied a statistical method by computing statistical nucleus-independent chemical shifts (SNICS) in point of probes motions within a spatial shielding and de-shielding spaces around the OH groups of some amino acids. NMR contou
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::757dd1454854c097c2d08ce74ee36af9
https://doi.org/10.1016/j.chemphys.2014.01.017
https://doi.org/10.1016/j.chemphys.2014.01.017
Publikováno v:
The Journal of Physical Chemistry A. 117:8671-8679
The electronic structure and vibronic coupling in two similar molecular systems, radical C3H3 and anion C3H3(-), in ground and excited states, are investigated in detail to show how their equilibrium structures, in deviation from the Born-Oppenheimer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ea971f0fd5aa98cd6f1bd36cc7f9c39
https://doi.org/10.1021/jp403034c
https://doi.org/10.1021/jp403034c
Publikováno v:
Chemical Physics. 417:26-29
The Pseudo Jahn–Teller Effect (PJTE) is employed to explain the origin of the puckered structure of cyclobutadiene dication ( C 4 H 4 2 + ) and rationalize its difference from the less-folded Si 4 H 4 2 + and planar C 4 H 4 2 + analogs. It is found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73fb941bd55a9fd863c80dd0b3fce668
https://doi.org/10.1016/j.chemphys.2013.02.033
https://doi.org/10.1016/j.chemphys.2013.02.033
Publikováno v:
The Journal of Physical Chemistry A. 117:1621-1631
The structural properties of ethene (1) and tetrahydridodimetallenes M(2)H(4) [M = Si (2), Ge (3), and Sn (4)] have been examined by means of CCSD(T)/Def2-TZVPP, MP4(SDTQ)/Def2-TZVPP, and B3LYP/Def2-TZVPP levels of theory and natural bond orbital ana
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55195bd806ea7eff6c3ae216894a4af4
https://doi.org/10.1021/jp310389q
https://doi.org/10.1021/jp310389q
Publikováno v:
The Journal of Physical Chemistry A. 117:207-212
At the averaged quadratic coupled-cluster (AQCC) level, a number of selected rare gas (Rg) containing systems have been studied using the quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), and several other analysis methods. Ac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5be92998704d633fe23bcd732c476446
https://doi.org/10.1021/jp3104535
https://doi.org/10.1021/jp3104535
Publikováno v:
Journal of Molecular Structure. 1023:108-114
For several decades the bending of linear molecules in degenerate states has been assumed to be due to the Renner–Teller effect (RTE), whereas the pseudo Jahn–Teller effect (PJTE) has been completely ignored. But in a recent publication of ab ini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a381422d11aaddf6e2b06969132fcd8
https://doi.org/10.1016/j.molstruc.2012.03.072
https://doi.org/10.1016/j.molstruc.2012.03.072
Publikováno v:
The Journal of Physical Chemistry A. 116:7564-7570
It is shown that the pseudo Jahn-Teller effect (PJTE) in combination with ab initio calculations explains the origin of instability of the planar configuration of tetrafluorocyclobutadiene, C(4)F(4), with respect to a puckered structure and square-to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::26ff316a717ebb68972295751e6babc5
https://doi.org/10.1021/jp3032836
https://doi.org/10.1021/jp3032836
Publikováno v:
Journal of chemical theory and computation. 5(10)
A complicated problem of seven electronic states in four terms, (1)A1', (1)E'', 1(1)E', and 2(1)E', interacting with six vibrational modes, a1', a2'', e', and e', was solved to take into account the combined two-mode Jahn-Teller (JT) plus two-mode ps
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45625d581b210bf3d37261abc96fda4d
https://pubmed.ncbi.nlm.nih.gov/26631781
https://pubmed.ncbi.nlm.nih.gov/26631781
Autor:
Fatemeh Azarakhshi, Seiedeh Negar Mousavi, Hosein Attar, Hooriye Yahyaei, James E. Boggs, Nasrin Masnabadi, Davood Nori-Shargh
Publikováno v:
Molecular Simulation. 37:1207-1220
The generalised anomeric effect (GAE) and gauche effect (GE) associated with donor–acceptor delocalisations, dipole–dipole interactions and total steric exchange energies (TSEE) on the conformational properties of 2-methoxy- (1), 2-methylthio- (2
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::698478e3c54b8f6f57c8a132340cf8fe
https://doi.org/10.1080/08927022.2011.590986
https://doi.org/10.1080/08927022.2011.590986
Autor:
Davood Nori-Shargh, James E. Boggs
Publikováno v:
Structural Chemistry. 22:253-262
The conformational behavior of 1,2-difluoroethane (1), 1,2-dichloroethane (2), 1,2-dibromoethane (3), and 1,2-diiodoethane (4) have been analyzed by means of complete basis set CBS-QB3, hybrid-density functional theory (B3LYP/Def2-TZVPP) based method
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::496bd28531b4f5e1d75310b7f18cec0d
https://doi.org/10.1007/s11224-010-9675-x
https://doi.org/10.1007/s11224-010-9675-x