| 1 |
Computational study of molecular geometries, and vibrational characteristics of two liquid crystalline disubstituted biphenylcyclohexanes using ab-initio methods
Prasad S, Ojha DP
Molecular Crystals and Liquid Crystals, 682(1), 27, 2019 |
| 2 |
Study of phase behavior of 2,6-lutidine, 2,6-lutidine-N-oxide and water mixture using UNIQUAC model with interaction parameters determined by molecular simulations
Janardanan S, Perez LM, Mannan MS
Thermochimica Acta, 671, 110, 2019 |
| 3 |
Cubane decomposition pathways - A comprehensive study
Shyamala B, Lal S, Chowdhury A, Namboothiri INN, Kumbhakarna N
Combustion and Flame, 197, 111, 2018 |
| 4 |
Prediction of vapor-liquid equilibria for the Pb-X (X=Ag, Cu and Sn) systems in vacuum distillation using ab initio methods and Wilson equation
Yang XM, Chen XM, Zhang C, Xie XG, Yang B, Xu BQ, Liu DC, Yang HW
Fluid Phase Equilibria, 417, 25, 2016 |
| 5 |
Ab initio calculations of mechanical properties: Methods and applications
Pokluda J, Cerny M, Sob M, Umeno Y
PROGRESS IN MATERIALS SCIENCE, 73, 127, 2015 |
| 6 |
Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide compound
Napolitano E, Dolci F, Campesi R, Pistidda C, Hoelzel M, Moretto P, Enzo S
International Journal of Hydrogen Energy, 39(2), 868, 2014 |
| 7 |
Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Water: Ab Initio and DFT Study
Jiang L, Lan R, Xu YS, Zhang WJ, Yang W
International Journal of Molecular Sciences, 14(3), 5784, 2013 |
| 8 |
Compactness Aromaticity of Atoms in Molecules
Putz MV
International Journal of Molecular Sciences, 11(4), 1269, 2010 |
| 9 |
Structural characterization of proteins and complexes using small-angle X-ray solution scattering
Mertens HDT, Svergun DI
Journal of Structural Biology, 172(1), 128, 2010 |
| 10 |
Requirements for the generalization of the ab initio two-state model for external electric field induced electron transfer at electrodes
Migani A, Illas F
Journal of Electroanalytical Chemistry, 607(1-2), 25, 2007 |
