scholarly journals The Theoretical Study of R, S-salbutamol Isomerization Processes by Quantum Chemical Methods

2018 ◽  
Vol 11 (3) ◽  
pp. 428-435
Author(s):  
Sysoev Alexander V. ◽  
◽  
Bazarnova Natalya G. ◽  
Sysoeva Alexandra V. ◽  
Kushnir Evgeny Y. ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Isomerization Processes

A theoretical study of the addition of CH2OO to hydroxymethyl hydroperoxide and its implications on SO3 formation in the atmosphere

2020 ◽  
Vol 22 (25) ◽  
pp. 14130-14141
Author(s):  
Ronald Chow ◽  
Daniel K. W. Mok
Keyword(s):  
Transition State ◽  
Quantum Chemical ◽  
Transition State Theory ◽  
Theoretical Study ◽  
State Theory ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Indirect Source

The reaction of hydroxymethyl hydroperoxide with the simplest Criegee intermediate has been examined using quantum chemical methods with transition state theory. Results suggested that the reaction could be an indirect source of H2SO4 in atmosphere.

The effect of substituted 1,2,4-triazole moiety on the emission, phosphorescent properties of the blue emitting heteroleptic iridium(iii) complexes and the OLED performance: a theoretical study

2014 ◽  
Vol 16 (32) ◽  
pp. 17284-17294 ◽  
Author(s):  
Ruby Srivastava ◽  
Laxmikanth Rao Joshi
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Photophysical Properties ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Oled Performance

Quantum chemical methods were applied to evaluate the geometrical, optoelectronic and photophysical properties, and the OLED performance of Ir complexes.

scholarly journals THEORETICAL STUDY OF NUCLEOSIDE5´-PHOSPHORAZOLIDE-2´,3´-CYCLO(THIO)CARBONATE FORMATION POSSIBILITY IN REACTION OF NUCLEOTIDES AND N,N´-ACYLBISAZOLES BY QUANTUM-CHEMICAL METHODS

2017 ◽  
Vol 20 (3) ◽  
pp. 148-153
Author(s):  
I.V. Lazareva ◽  
Z.P. Belousova ◽  
Yu.P. Zarubin ◽  
P.P. Purygin
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Empirical Method ◽  
Chemical Methods ◽  
Carbonate Formation ◽  
Quantum Chemical Methods ◽  
Semi Empirical ◽  
Imidazole Fragment

Nucleoside-5´-phosphates and N,N´-(thio)carbonylbisazoles interaction was studied for the evaluation of nucleoside-5´-phosphorazolide-2´,3´cyclo(thio)carbonate formation possibility by the semi-empirical method PM6 of SCIGRESS Modeling 3.0.0 software. Azole moiety involves imidazole fragment. It was shown that formation of nucleoside-5´-phosphorazolide2´,3´-cyclo(thio)carbonates is energetically less efficient than formation of nucleotide-5´-phosphorazolides.

Comprehensive theoretical study of all 1812 C60 isomers

2017 ◽  
Vol 19 (22) ◽  
pp. 14296-14305 ◽  
Author(s):  
Rebecca Sure ◽  
Andreas Hansen ◽  
Peter Schwerdtfeger ◽  
Stefan Grimme
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Stability Criteria ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
High Level

All 1812 C60 isomers are investigated with high-level quantum chemical methods to benchmark semiempirical approaches and find appropriate stability criteria.

Theoretical study of Δ-3-(+)-carene oxidation

2014 ◽  
Vol 16 (36) ◽  
pp. 19376-19385 ◽  
Author(s):  
Leonardo Baptista ◽  
Lilian Fernandes Francisco ◽  
Jacques Fernandes Dias ◽  
Edilson Clemente da Silva ◽  
Claudio Vinicius Ferreira dos Santos ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Theoretical Study ◽  
Oh Radicals ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Rate Limiting

The rate-limiting steps of Δ-3-(+)-carene oxidation by ozone and OH radicals were studied by quantum-chemical methods and the atmospheric implications were discussed.

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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