Search Result "quantum chemical calculations"

Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Journal: Micro and Nanosystems
Volume: 5 Issue: 1 Year: 2013 Page: 14-21
Author(s): Shamoon Ahmad Siddiqui,M.M. Abdullah

Fluorescence of ZnTe Quantum Dots Prepared Through Chemical Route

Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 1 Year: 2014 Page: 45-48
Author(s): Lalit Baruah,Debesh K. Avasthi,Siddhartha S. Nath

Research Article

Application of QSAR Analysis and Different Quantum Chemical Calculation Methods in Activity Evaluation of Selected Fluoroquinolones

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 21 Issue: 7 Year: 2018 Page: 468-475
Author(s): Piotr Kawczak,Leszek Bober,Tomasz Bączek

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

Conformational Analysis of Ac-NPGQ-NH2 and Ac-VPaH-NH2 by Vibrational Circular Dichroism Spectroscopy Combined with Molecular Dynamics and Quantum Chemical Calculations

Journal: Protein & Peptide Letters
Volume: 14 Issue: 4 Year: 2007 Page: 353-359
Author(s): Attila Borics, Richard F. Murphy, Sandor Lovas

Research Article

DFT Studies and Quantum Chemical Calculations of BenzoylThiourea Derivatives Linked to Morpholine and Piperidine for theEvaluation of Antifungal Activity

Journal: Current Physical Chemistry
Volume: 12 Issue: 1 Year: 2022 Page: 29-36
Author(s): Rameshwar K. Dongare,Shaukatali N. Inamdar,Radhakrishnan M. Tigote

Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions

Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/97898151790331240700005

Quantum Chemical Assessment of the Interaction of Potential Anticorrosion Additives with Steel Surface

Journal: Innovations in Corrosion and Materials Science (Discontinued)
Volume: 4 Issue: 2 Year: 2014 Page: 107-117
Author(s): Ime B. Obot

Quantum Chemical Studies of the Ground States of the Metal Centres in Haem-Copper Oxidases

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 316-324
Author(s): Mikael P. Johansson

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