Ab initio quantum chemical study of microhydration of xylopyranose sugar

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2021.113466 ◽

2021 ◽

Vol 1206 ◽

pp. 113466

Author(s):

Sachin D. Yeole

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

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Electron capture phosphoranyl radicals in x‐irradiated diphosphine disulfides. A single crystal ESR and ab initio quantum chemical study

The Journal of Chemical Physics ◽

10.1063/1.450209 ◽

1986 ◽

Vol 84 (7) ◽

pp. 3694-3708 ◽

Author(s):

René A. J. Janssen ◽

Max H. W. Sonnemans ◽

Henk M. Buck

Keyword(s):

Single Crystal ◽

Ab Initio ◽

Electron Capture ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

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An ab initio quantum-chemical study of C6H5SO2CH3 and C6H5SO2CF3 in the MP2(full)/6-31+G* approximation with NBO analysis of wave functions

Russian Journal of General Chemistry ◽

10.1134/s1070363207100192 ◽

2007 ◽

Vol 77 (10) ◽

pp. 1780-1786

Author(s):

V. M. Bzhezovskii ◽

M. B. Chura

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Nbo Analysis ◽

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An ab initio quantum chemical study of the electronic structure and stability of the pyrrolyl radical: Comparison with the isoelectronic cyclopentadienyl radical

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00558-2 ◽

1998 ◽

Vol 290 (4-6) ◽

pp. 391-398 ◽

Author(s):

George B Bacskay ◽

Muhamad Martoprawiro ◽

John C Mackie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Structure And Stability ◽

Cyclopentadienyl Radical

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AB initio quantum chemical study of the reaction mechanism of ethynide ion formation in the C2H2/MOH/DMSO system (M = Li, Na, K)

Journal of Structural Chemistry ◽

10.1007/s10947-009-0004-4 ◽

2009 ◽

Vol 50 (1) ◽

pp. 27-33 ◽

Author(s):

E. Yu. Larionova ◽

N. M. Vitkovskaya ◽

V. B. Kobychev ◽

N. V. Kaempf ◽

A. D. Skitnevskaya ◽

...

Keyword(s):

Reaction Mechanism ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Ion Formation ◽

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Ab initio quantum chemical study of the structure and vibrational spectra of the vinylene carbonate molecule

The Journal of Physical Chemistry ◽

10.1021/j100282a005 ◽

1986 ◽

Vol 90 (24) ◽

pp. 6420-6424 ◽

Author(s):

G. Banhegyi ◽

Janos Angyan ◽

Raymond A. Poirier

Keyword(s):

Ab Initio ◽

Vibrational Spectra ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

Vinylene Carbonate

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X-ray Diffraction and Ab Initio Quantum-Chemical Study of the Charge Density in the Crystals of Meisenheimer ComplexesDerivatives of 2,4,6-Trinitrobenzene and 5,7-Dinitroquinoline

The Journal of Physical Chemistry A ◽

10.1021/jp0139540 ◽

2002 ◽

Vol 106 (35) ◽

pp. 8109-8116 ◽

Author(s):

Oleg Ya. Borbulevych ◽

Oleg V. Shishkin ◽

Mikhail Yu. Antipin

Keyword(s):

Charge Density ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

Chemical Study ◽

X Ray Diffraction ◽

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A correlated ab initio quantum chemical study of the interaction of the Na+, Mg2+, Ca2+ and Zn2+ ions with the tautomers of cytosine in the presence of polar solvent

Physical Chemistry Chemical Physics ◽

10.1039/c3cp51574e ◽

2013 ◽

Vol 15 (31) ◽

pp. 12930 ◽

Author(s):

Ivan V. Rostov ◽

Rika Kobayashi

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Polar Solvent ◽

Quantum Chemical Study ◽

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Comparison of the electronic and geometric structure of Li and Na clusters. An ab initio quantum chemical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80440-8 ◽

1988 ◽

Vol 166 ◽

pp. 221-228 ◽

Author(s):

V. Bonačić-Koutecký ◽

P. Fantucci ◽

J. Koutecký

Keyword(s):

Ab Initio ◽

Geometric Structure ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

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Ab initio quantum-chemical study on drug decomposition in solid state preparations

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(84)80002-0 ◽

1984 ◽

Vol 109 (3-4) ◽

pp. 177-193 ◽

Author(s):

P. Ruelle ◽

Hô Nam-Tran ◽

M. Buchmann ◽

U.W. Kesselring

Keyword(s):

Solid State ◽

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

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Acidity and delocalisation of C70-substituted hydrofullerenes: an ab initio quantum-chemical study

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00445-x ◽

1998 ◽

Vol 289 (5-6) ◽

pp. 591-601 ◽

Author(s):

G. Van Lier ◽

P. Geerlings

Keyword(s):

Ab Initio ◽

Quantum Chemical ◽

Quantum Chemical Study ◽

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