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Computational Chemistry and Molecular Simulation
Volume 106, Issue 09
10 May, 2014
p. 1170-1326

An ab initio molecular dynamics study of water–carbon tetrachloride liquid–liquid interface: nature of interfacial structure, hydrogen bonds and dynamics
p. 1207 | Chakraborty, Debashree; Mallik, Bhabani S.; Chandra, Amalendu
Structural properties of solid energetic materials: a van der Waals density functional study
p. 1219 | Vaitheeswaran, G.; Ramesh Babu, K.; Yedukondalu, N.; Appalakondaiah, S.
Feasibility of carbon nanomaterials as gas sensors: a computational study
p. 1224 | Umadevi, Deivasigamani; Narahari Sastry, G.
Intermolecular structure in tri-n-butyl phosphate/n-octane mixtures: a molecular dynamics simulation study
p. 1235 | Mondal, Anirban; Balasubramanian, Sundaram
CO adsorption on Fe_N (N = 1–4) transition metal clusters: a density functional theory study
p. 1243 | Sinha, Vivek; Ghorai, Pradip Kr.
Unexpected mechanism for formal [2 + 2] cycloadditions of metallacyclocumulenes
p. 1249 | Roy, Subhendu; Jemmis, Eluvathingal D.
Stabilization of the C₂₀ cage by encapsulation of H⁺ and He²⁺ ions
p. 1255 | Abhijith Kumar, R. P. S.; Dev, Sagarika; Mishra, Brijesh Kumar; Sathyamurthy, N.

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