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2 articles related to "Dft Calcualtions"

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Articles

Original Research

Published on 24 Mar 2021

Revisiting Activity of Some Nocodazole Analogues as a Potential Anticancer Drugs Using Molecular Docking and DFT Calculations

in Theoretical and Computational Chemistry

Muhammad Khattab
Ahmed A. Al‐Karmalawy

Frontiers in Chemistry

doi 10.3389/fchem.2021.628398

10,200 views
80 citations

Original Research

Published on 05 Jun 2019

Electronic Effects of Substituents on fac-M(bpy-R)(CO)3 (M = Mn, Re) Complexes for Homogeneous CO2 Electroreduction

in Inorganic Chemistry

Laura Rotundo
Emanuele Azzi
Annamaria Deagostino
Claudio Garino
Luca Nencini
Emanuele Priola
Pierluigi Quagliotto
Riccardo Rocca
Roberto Gobetto
Carlo Nervi

Frontiers in Chemistry

doi 10.3389/fchem.2019.00417

10,802 views
35 citations