Works in Molecular Physics, 2016, Vol 114, Issue 14

Results: 10

Accurate ab initio potential energy curves and spectroscopic properties of the low-lying electronic states of OH and SH molecular anions.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2204, doi. 10.1080/00268976.2016.1191690

By:

Vamhindi, Berthelot Said Duvalier Ramlina;
Nsangou, Mama

Publication type:

Article

Variational transition state theory with multidimensional tunnelling and kinetic isotope effects in the reactions of C 2 H 6 , C 2 H 5 D and C 2 D 6 with .CCl 3 to produce CHCl 3 and CDCl 3.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2195, doi. 10.1080/00268976.2016.1190875

By:

Dashtaki, Seyedeh Leila Hashemi;
Ramazani, Shapour

Publication type:

Article

Electronic and magnetic properties of single 3d-transition metals adsorbed on anthracene: a relativistic density functional theory study.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2187, doi. 10.1080/00268976.2016.1190874

By:

Afshar, M.;
Doosti, H.;
Shokri, A.;
Sargolzaei, M.

Publication type:

Article

Strengthening of the halogen-bonding by an aerogen bond interaction: substitution and cooperative effects in O 3 Z···NCX···NCY (Z = Ar, Kr, Xe; X = Cl, Br, I; Y = H, F, OH) complexes.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2177, doi. 10.1080/00268976.2016.1190470

By:

Esrafili, Mehdi D.;
Asadollahi, Soheila

Publication type:

Article

Theoretical insight into the influence of molecular ratio on the binding energy and mechanical property of HMX/2-picoline- N -oxide cocrystal, cooperativity effect and surface electrostatic potential.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2164, doi. 10.1080/00268976.2016.1190038

By:

Xie, Zhao-bian;
Hu, Shuang-qi;
Cao, Xiong

Publication type:

Article

Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2157, doi. 10.1080/00268976.2016.1189009

By:

Yang, Junwei;
Yuan, Yanhong;
Hua, Zhao

Publication type:

Article

The mechanical property of single-walled carbon nanotube under combined electromechanical loading.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2144, doi. 10.1080/00268976.2016.1187772

By:

Li, Jiaqian;
Shen, Haijun

Publication type:

Article

Effect of a single water molecule on the formations of H 2 O 2 + ClO from HO 2 + HOCl reaction under tropospheric conditions.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2132, doi. 10.1080/00268976.2016.1187771

By:

Zhang, Tian-lei;
Zhang, Peng;
Jia, Zi-long;
Zhang, Kai;
Miao, Xin-yi;
Wang, Zhu-qing

Publication type:

Article

Energy transfer and quantum correlation dynamics in FMO light-harvesting complex.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2123, doi. 10.1080/00268976.2016.1185548

By:

Saberi, M.;
Harouni, M. Bagheri;
Roknizadeh, R.;
Latifi, H.

Publication type:

Article

An ab initio study on the nature of σ-hole interactions in pnicogen-bonded complexes with carbene as an electron donor.

Published in:

Molecular Physics, 2016, v. 114, n. 14, p. 2115, doi. 10.1080/00268976.2016.1185547

By:

Esrafili, Mehdi D.;
Mohammadian-Sabet, Fariba;
Vessally, Esmail

Publication type:

Article