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Research Article Open Access Intermolecular Interactions and Fingerprint Plots with Hirshfeld Surface Analysis

Zeynep Demircioğlu, Demircioğlu Z, Orhan Büyükgüngör, Büyükgüngör O, Cem Cüneyt Ersanlı, Ersanlı C

2nd International Symposium on Innovative Approaches in Scientific Studies 2018

Hirshfeld surface (HS) analysis survey the intermolecular interactions in terms of surface contribution and generating graphical representations, plotting 2D fingerprint plots, and generating electrostatic potential. HS mapped with dnorm,…

Research Article Open Access Chemical Activity Studies with Density Functional Theory

Zeynep Demircioğlu, Demircioğlu Z, Orhan Büyükgüngör, Büyükgüngör O, Cem Cüneyt Ersanlı, Ersanlı C

2nd International Symposium on Innovative Approaches in Scientific Studies 2018

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in partic…