Browsing by Author "Ljupco Pejov"

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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 ...