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:
- Publication type:
- Article
Works matching IS 0026-8976 AND VI 114 AND IP 12 AND DT 2016
Results: 15
1
2
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:
- Publication type:
- Article
3
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:
- Publication type:
- Article
4
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:
- Publication type:
- Article
5
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:
- Publication type:
- Article
6
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:
- Publication type:
- Article
7
Erratum.
- Published in:
- 2016
- Publication type:
- Correction Notice
8
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:
- Publication type:
- Article
9
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:
- Publication type:
- Article
10
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:
- Publication type:
- Article
11
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:
- Publication type:
- Article
12
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:
- Publication type:
- Article
13
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:
- Publication type:
- Article
14
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:
- Publication type:
- Article
15
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:
- Publication type:
- Article