C. Van Alsenoy

Spectroscopic investigations, NBO, HOMO–LUMO, NLO analysis and molecular docking of 5-(adamantan-1-yl)-3-anilinomethyl-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential bioactive agent

Fatmah A. M. Al-Omary, Y. Sheena Mary, C. Yohannan Panicker et al. · Journal of Molecular Structure · 2015 · 60 citations

Medicinal Chemistry, Biochemistry, Natural Sciences +9

DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide

Adel S. El‐Azab, Y. Sheena Mary, C. Yohannan Panicker et al. · Journal of Molecular Structure · 2016 · 57 citations

Natural Sciences, Spectroscopy, Spectra-structure Correlation +5

Density functional calculations on the structure of crystalline polyethylene under high pressures

Maosheng Miao, M.-L. Zhang, V. E. Van Doren et al. · The Journal of Chemical Physics · 2001 · 53 citations · Full text

Engineering, Bulk Modulus, Chemistry +17

Structure determination of gaseous norbornane by electron diffraction, microwave, Raman, and infrared spectroscopy. Molecular mechanics and ab initio calculations with complete geometry relaxation

L. Doms, L. Van Den Enden, H. J. Geise et al. · Journal of the American Chemical Society · 1983 · 46 citations

Chemical Engineering, Chemical Measurement, Engineering +15

The molecular structure of S-triazine in the gas phase determined from electron diffraction, infrared/raman data and ab initio force field calculations

W. Pyckhout, I. Callaerts, C. Van Alsenoy et al. · Journal of Molecular Structure · 1986 · 40 citations

Physics, Gas Phase, Natural Sciences +6