Browsing by Author "Ljupco Pejov"
Now showing items 1-2 of 2
-
Calculation of Anharmonic X-H Stretching Frequencies of Intramolecular Vibrational Chromophores Relevant to Atmospheric Chemistry
Ljupco, Pejov (West University of Timișoara, 2017-07)Any serious attempt to understand the fundamental physical basis of processes responsible for climate changes must rely on an in-depth understanding of the physics and chemistry of molecular species which constitute Earth’s ... -
Dataset from the study “SEMIEMPIRICAL ATOM-CENTERED DENSITY MATRIX PROPAGATION APPROACH TO TEMPERATURE-DEPENDENT VIBRATIONAL SPECTROSCOPY OF IRINOTECAN”
Pejov, Ljupco (West University of Timișoara, 2018-05-17)This dataset contains the complete molecular dynamics (MD) trajectories of free irinotecan molecule at several temperatures. MD study of irinotecan molecule was carried out with the atom-centered density matrix propagation ...