Quantum-chemical methods of studying the electronic structure of molecules and diffraction experiments

1978 ◽  
Vol 19 (3) ◽  
pp. 487-505 ◽  
Author(s):  
V. G. Tsirel'son ◽  
R. P. Ozerov
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Structure Of Molecules ◽  
Quantum Chemical Methods

Electronic structure of Zn-chlorin π-anions studied by spectroscopic and quantum-chemical methods

1995 ◽  
Vol 1 (3) ◽  
pp. 223-234 ◽  
Author(s):  
A. M. Shulga ◽  
G. N. Sinyakov ◽  
I. V. Filatov ◽  
G. P. Gurinovich ◽  
K. Dzilinski
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Molecular and electronic structure of Tc2(O2CCH3)2Cl4 studied by multiconfigurational quantum chemical methods

Polyhedron ◽  
2014 ◽  
Vol 70 ◽  
pp. 144-147 ◽  
Author(s):  
Tanya K. Todorova ◽  
Frederic Poineau ◽  
Paul M. Forster ◽  
Laura Gagliardi ◽  
Kenneth R. Czerwinski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Molecular And Electronic Structure

scholarly journals Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure

2016 ◽  
Vol 52 (86) ◽  
pp. 12761-12764 ◽  
Author(s):  
Shu-Xian Hu ◽  
John K. Gibson ◽  
Wan-Lu Li ◽  
Michael J. Van Stipdonk ◽  
Jonathan Martens ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectroscopy ◽  
Quantum Chemical ◽  
Sandwich Structure ◽  
Chemical Methods ◽  
Quantum Chemical Methods

A uranyl–di-15-crown-5 complex with a unique slipped sandwich structure was synthesized and characterized by infrared spectroscopy and quantum-chemical methods.

scholarly journals Ab initio Calculations of Absorption Coefficients of Small Carbon Hydride Molecules

1994 ◽  
Vol 146 ◽  
pp. 326-337
Author(s):  
S.D. Peyerimhoff
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Small Molecules ◽  
Excited States ◽  
Quantum Chemical ◽  
Special Importance ◽  
Absorption Coefficients ◽  
Chemical Methods ◽  
Theoretical Methods ◽  
Quantum Chemical Methods

Quantum chemical methods have become a powerful tool for investigating the electronic structure of small molecules in ground and excited states. This is particularly true for species which are not easily accessible by experiment, either because they are short-lived, for example, or unstable under laboratory conditions or difficult to detect since their signals are hidden by other, prevailing molecules. In this sense theoretical methods are of special importance for molecules in atmospheric, stellar and interstellar environments.

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.

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