Volume 1149

Computational and Theoretical Chemistry

Volume 1149

1

Structures and conformational dynamics of trans- and cis-crotonaldehydes in excited electronic states: A quantum-chemical study

Bokareva, O.S., Bataev, V.A., Godunov, I.A.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 2.14 MB

english, 2019

2

Distributed polarizability of fullerene [2+1]-adducts C60X (n = 1 and 2) with symmetric addends X  = CH2 and O: A fresh view on the effect of positional isomerism

Tukhbatullina, Alina A., Khamitov, Edward M., Sabirov, Denis Sh.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 1.27 MB

english, 2019

3

The effect of electric fields in methane hydrate growth and dissociation: A molecular dynamics simulation

Xu, Tingting, Lang, Xuemei, Fan, Shuanshi, Wang, Yanhong, Chen, Jianbiao

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 3.99 MB

english, 2019

4

Pseudospectral method of solution of the Schrödinger equation for the Kratzer and pseudoharmonic potentials with nonclassical polynomials and applications to realistic diatom potentials

Bao, Jiayi, Shizgal, Bernie D.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 651 KB

english, 2019

5

A theoretical study about reactivity and spectroscopic properties of copper ions toward sulfur-containing species

De Oliveira, N.P., Cardoso, M.G., Guerreiro, M.C., de Almeida, K.J.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 1.45 MB

english, 2019

6

Computational study of structural, vibrational and electronic properties of the highly symmetric molecules M4S6 (M = P, As, Sb, Bi)

Semidalas, E., Chrissanthopoulos, A.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 2.28 MB

english, 2019

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