Use of semiempirical quantum-chemical methods for the study of the geometry of molecular system. I. CNDO/BW and MINDO/2 calculation of the geometry of a series of hydrocarbon molecules

1978 ◽  
Vol 19 (1) ◽  
pp. 175-177
Author(s):  
V. P. Shcherbina
Keyword(s):  
Quantum Chemical ◽  
Molecular System ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Hydrocarbon Molecules

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.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.

The structure and bonding of Y, Eu, U, Am and Cm complexes as studied by quantum chemical methods and X-ray crystallography

2010 ◽  
Vol 39 (33) ◽  
pp. 7666 ◽  
Author(s):  
Valerie Vallet ◽  
Andreas Fischer ◽  
Zoltán Szabó ◽  
Ingmar Grenthe
Keyword(s):  
Quantum Chemical ◽  
Chemical Methods ◽  
X Ray ◽  
X Ray Crystallography ◽  
Quantum Chemical Methods ◽  
Structure And Bonding

Semiempirical and nonempirical quantum-chemical methods applied to the structure of P-substitute phosphaalkenes

1991 ◽  
Vol 26 (5) ◽  
pp. 517-523
Author(s):  
L. N. Alekseiko ◽  
V. V. Pen'kovskii ◽  
V. I. Kharchenko
Keyword(s):  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods
Sign in / Sign up

Export Citation Format

Share Document