Sparkle/RM1 parameters for the semiempirical quantum chemical calculation of lanthanide complexes

RSC Advances ◽  
2013 ◽  
Vol 3 (37) ◽  
pp. 16747 ◽  
Author(s):  
Manoel A. M. Filho ◽  
José Diogo L. Dutra ◽  
Gerd B. Rocha ◽  
Ricardo O. Freire ◽  
Alfredo M. Simas
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Lanthanide Complexes ◽  
Chemical Calculation ◽  
Semiempirical Quantum Chemical Calculation

LocalSCF method for semiempirical quantum-chemical calculation of ultralarge biomolecules

2004 ◽  
Vol 121 (3) ◽  
pp. 1266-1270 ◽  
Author(s):  
N. A. Anikin ◽  
V. M. Anisimov ◽  
V. L. Bugaenko ◽  
V. V. Bobrikov ◽  
A. M. Andreyev
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Semiempirical Quantum Chemical Calculation

Examination on Permittivity Estimation of Hydrocarbon-based Thermosetting Resin based on Quantum Chemical Calculation

2017 ◽  
Vol 137 (11) ◽  
pp. 626-631 ◽  
Author(s):  
Yuki Fuchi ◽  
Ryota Nakasako ◽  
Masahiro Kozako ◽  
Masayuki Hikita ◽  
Nobuhito Kamei
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
Thermosetting Resin

Effect of temperature on chiroptical and conformational properties of acyclic ketoses

1980 ◽  
Vol 45 (2) ◽  
pp. 475-481
Author(s):  
Slavomír Bystrický ◽  
Tibor Sticzay ◽  
Igor Tvaroška
Keyword(s):  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Conformational Mobility ◽  
Effect Of Temperature ◽  
Chemical Calculation ◽  
Cd Spectra ◽  
Conformational Properties ◽  
Temperature Dependences

Conformational mobility of tetruloses, 2-pentuloses, D-3-pentulose and 4-deoxy-L-pentulose was studied by measuring temperature dependences of CD spectra in the region +40°C to -140°C in a methanol-ethanol (1:4) mixture. The changes in spectra reflect the population of rotamers around bonds to the carbonyl chromophore. The most stable conformers were determined by PCILO quantum chemical calculation.

scholarly journals Preamble from the Guest Editor of Special Issue “DFT Quantum-Chemical Calculation of Metal Clusters”

Molecules ◽  
2021 ◽  
Vol 26 (2) ◽  
pp. 442
Author(s):  
Oleg V. Mikhailov
Keyword(s):  
Guest Editor ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Structure ◽  
Metal Clusters ◽  
Chemical Calculation ◽  
Special Issue

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure [...]

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