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Special Section
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 C
20
cage by encapsulation of H
+
and He
2+
ions
p. 1255 |
Abhijith Kumar, R. P. S.
;
Dev, Sagarika
;
Mishra, Brijesh Kumar
;
Sathyamurthy, N.
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