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.

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.

Deciphering the exceptional selectivity of semipinacol rearrangements in cis-fused β-lactam diols using high-level quantum chemical methods

2019 ◽  
Vol 6 (6) ◽  
pp. 725-731 ◽  
Author(s):  
Abdulkader Baroudi ◽  
Amir Karton
Keyword(s):  
Quantum Chemical ◽  
Acyl Migration ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Rearrangement Mechanism ◽  
Semipinacol Rearrangement ◽  
High Level ◽  
In Cis

The semipinacol rearrangement mechanism in cis-fused β-lactam diols has been found to kinetically and thermodynamically favor acyl migration. The semipinacol rearrangement was also investigated for trans-fused β-lactam diol, in which the reversed selectivity that favors the alkyl migration was observed.

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 Toward a computational photobiology

2005 ◽  
Vol 77 (6) ◽  
pp. 977-993 ◽  
Author(s):  
Adalgisa Sinicropi ◽  
Tadeusz Andruniow ◽  
Luca De Vico ◽  
Nicolas Ferré ◽  
Massimo Olivucci
Keyword(s):  
Molecular Mechanism ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Photochemical Processes ◽  
Quantum Chemical Methods ◽  
High Level

In this paper, we discuss the results of our recent studies on the molecular mechanism, which stand at the basis of the photochemical processes occurring in photobiological systems. These results are obtained using modern, robust, and fairly accurate high-level quantum chemical methods.

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