Alcoholic Solvent Influence on ZnO Synthesis: A Joint Experimental and Theoretical Study

2019 ◽  
Vol 123 (48) ◽  
pp. 29394-29407 ◽  
Author(s):  
Ankica Šarić ◽  
Ines Despotović ◽  
Goran Štefanić
Keyword(s):  
Theoretical Study ◽  
Solvent Influence

scholarly journals Theoretical study of solvent influence on the regiospecificity of the reaction of 3-phenyl-s-tetrazine with ketene-N,N-aminal

ARKIVOC ◽  
2004 ◽  
Vol 2004 (11) ◽  
pp. 43-52
Author(s):  
Alexey A. Sinyaev ◽  
Maria A. Grishina ◽  
Vladimir A. Potemkin
Keyword(s):  
Theoretical Study ◽  
Solvent Influence

Spectroscopic properties and solute–solvent structural analyses for ANR polypeptides in water solution: a sequential Monte Carlo/quantum mechanics (S-MC/QM) theoretical study

2018 ◽  
Vol 42 (24) ◽  
pp. 19692-19700 ◽  
Author(s):  
Richard Costa Prado ◽  
Guilherme Colherinhas ◽  
Leonardo Bruno Assis Oliveira
Keyword(s):  
Monte Carlo ◽  
Quantum Mechanics ◽  
Dft Calculations ◽  
Gas Phase ◽  
Sequential Monte Carlo ◽  
Theoretical Study ◽  
Water Solution ◽  
Spectroscopic Properties ◽  
Solvent Influence

We present a theoretical study of the solvent influence on ANR polypeptides, with N = 1, 2, 3, 4 and 5, in the gas phase and in water solution using the sequential MC/QM methodology combined with GIAO-DFT calculations.

Adsorption of H2O and H2S on the (100) surface of silicon. A theoretical study

1987 ◽  
Vol 84 ◽  
pp. 799-803 ◽  
Author(s):  
Vincenzo Barone ◽  
Francesco Lelj ◽  
Nino Russo ◽  
Marirosa Toscano
Keyword(s):  
Theoretical Study
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