Works in Molecular Physics, 2016, Vol 114, Issue 12

Results: 15

Tuning of tetrel bonds interactions by substitution and cooperative effects in XH 3 Si···NCH···HM (X = H, F, Cl, Br; M = Li, Na, BeH and MgH) complexes.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1974, doi. 10.1080/00268976.2016.1174786

By:

Esrafili, Mehdi D.;
Vakili, Mahshad;
Javaheri, Majid;
Sobhi, Hamid Reza

Publication type:

Article

Nuclear spin species, spin statistical weights and rovibronic tunnelling splittings of non-rigid water hexamer.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1960, doi. 10.1080/00268976.2016.1171919

By:

Balasubramanian, Krishnan

Publication type:

Article

Erratum.

Published in:: 2016
Publication type:: Correction Notice

First-principles investigations of the structure and physical properties for new TcN crystal structure.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1952, doi. 10.1080/00268976.2016.1171407

By:

Zhao, Ya-Ru;
Zhang, Gang-Tai;
Yan, Hai-Yan;
Bai, Ting-Ting;
Zheng, Bao-Bing;
Yuan, Yu-Quan

Publication type:

Article

The adsorption behaviours of Pt adatom on pristine and defective bilayer graphene.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1898, doi. 10.1080/00268976.2016.1162863

By:

Tang, Yanan;
Liu, Zhiyong;
Chen, Weiguang;
Shen, Zigang;
Wang, Xiaolong;
Dai, Xianqi

Publication type:

Article

QM/MM simulation of the amide-I band in the Raman spectrum of insulin.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1939, doi. 10.1080/00268976.2016.1170220

By:

Tah, Bidisha;
Dutta, Debodyuti;
Pal, Prabir;
Talapatra, G. B.;
Mishra, Sabyashachi

Publication type:

Article

A molecular dynamics simulation of nanoscale convective heat transfer with the effect of axial heat conduction.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1922, doi. 10.1080/00268976.2016.1168884

By:

Gu, You-Wei;
Ge, Song;
Chen, Min

Publication type:

Article

A molecular dynamics investigation of the dissociation constants of acetic and oxalic acid in supercritical water.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1915, doi. 10.1080/00268976.2016.1165297

By:

Halstead, Simon J.

Publication type:

Article

Ab initio insights on photophysics of 9-methylhypoxanthine.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1907, doi. 10.1080/00268976.2016.1164348

By:

Guo, Xugeng;
Yuan, Huijuan;
Zhu, Qiuling;
An, Beibei;
Zhang, Jinglai

Publication type:

Article

Exploring oxidative ageing behaviour of hydrocarbons using ab initio molecular dynamics analysis.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1880, doi. 10.1080/00268976.2016.1162862

By:

Pan, Tongyan;
Cheng, Cheng

Publication type:

Article

Electronic structure and optical properties of α-RDX crystal under pressure from first-principles calculations.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1931, doi. 10.1080/00268976.2016.1169326

By:

Cheng, Heping;
Huang, Zhimeng;
Chen, Tunan

Publication type:

Article

Nonlinear optical properties of curcumin: solvatochromism-based approach and computational study.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1867, doi. 10.1080/00268976.2016.1161248

By:

Margar, Sachin N.;
Sekar, Nagaiyan

Publication type:

Article

An EPR and DFT study on the primary radical formed in hydroxylation reactions of 2,6-dimethoxy-1,4-benzoquinone.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1856, doi. 10.1080/00268976.2016.1158424

By:

Haeri, Haleh H.;
Bogeski, Ivan;
Gulaboski, Rubin;
Mirceski, Valentin;
Hoth, Markus;
Kappl, Reinhard

Publication type:

Article

An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH 2 X complexes (X = F, Cl, CCH, COH, CH 3 , OH, OCH 3 and NH 2 ).

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1847, doi. 10.1080/00268976.2016.1158421

By:

Esrafili, Mehdi D.;
Akhgarpour, Hossein

Publication type:

Article

Anion–water interactions of weakly hydrated anions: molecular dynamics simulations of aqueous NaBF 4 and NaPF 6.

Published in:

Molecular Physics, 2016, v. 114, n. 12, p. 1831, doi. 10.1080/00268976.2016.1157219

By:

Śmiechowski, Maciej

Publication type:

Article