Quantum chemical study of the electronic structure and nature of the chemical bond for crystal modifications of metastable titanium dicarbide

1999 ◽  
Vol 35 (5) ◽  
pp. 270-274 ◽  
Author(s):  
A. L. Ivanovskii ◽  
A. A. Sofronov ◽  
Yu. N. Makurin
Keyword(s):  
Electronic Structure ◽  
Chemical Bond ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Crystal Modifications

Quantum-chemical study of the relation between electronic structure and pA2 in a series of 5-substituted tryptamines

1985 ◽  
Vol 28 (4) ◽  
pp. 421-428 ◽  
Author(s):  
J. S. Gomez-Jeria ◽  
D. Morales-Lagos ◽  
J. I. Rodriguez-Gatica ◽  
J. C. Saavedra-Aguilar
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

scholarly journals A quantum chemical study of substituent effects on CN bonds in aryl isocyanide molecules adsorbed on the Pt surface

2020 ◽  
Vol 22 (21) ◽  
pp. 12200-12208
Author(s):  
Ben Wang ◽  
Min Gao ◽  
Kohei Uosaki ◽  
Tetsuya Taketsugu
Keyword(s):  
Bond Strength ◽  
Chemical Bond ◽  
Normal Mode ◽  
Quantum Chemical ◽  
Normal Mode Analysis ◽  
Quantum Chemical Study ◽  
Substituent Effects ◽  
Chemical Study ◽  
Mode Analysis

A periodicity implemented scheme of NBO theory and normal mode analysis has been employed to investigate the chemical bond strength tendency for aryl isocyanide molecules with different para-substituted groups adsorbed on the Pt(111) surface.

Quantum-Chemical Study of the Diatomic Hydrides Electronic Structure

1989 ◽  
Vol 22 (2) ◽  
pp. 211-236 ◽  
Author(s):  
B. F. Minaev ◽  
A. E. Buketova ◽  
Z. M. Muldahmetov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Quantum chemical study of the geometric and electronic structure of the FeC2 molecule

1999 ◽  
Vol 310 (5-6) ◽  
pp. 515-522 ◽  
Author(s):  
Alexei V. Arbuznikov ◽  
Marc Hendrickx ◽  
Luc G. Vanquickenborne
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Quantum chemical study of the geometrical and electronic structure of niobium pentafluoride

1999 ◽  
Vol 40 (4) ◽  
pp. 509-514 ◽  
Author(s):  
E. L. Voit ◽  
A. V. Voit ◽  
V. K. Goncharuk ◽  
V. I. Sergienko
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study

Electronic structure of 1,3-dinitrobenzene radical anion: A multiconfigurational quantum chemical study

2005 ◽  
Vol 54 (12) ◽  
pp. 2735-2737 ◽  
Author(s):  
M. N. Mikhailov ◽  
A. S. Mendkovich ◽  
M. B. Kuz’minskii ◽  
V. A. Kapranov ◽  
A. I. Rusakov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Radical Anion ◽  
Quantum Chemical Study ◽  
Chemical Study
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