Search Result "semi-empirical quantum-chemical calculation methods"
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
Prediction of Thermal Isomerization Temperatures of Substituted Benzocyclobutenes to o-Quinodimethanes by Semi-Empirical Molecular Orbital Calculation
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 138-142
Author(s): Keisuke Chino, Takeshi Endo
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 BÄ
czek
Molecular Docking and Semi-Empirical Quantum Studies on Cholesterol with Cyclodextrins
Journal: Current Nutrition & Food Science
Volume: 14 Issue: 3 Year: 2018 Page: 204-210
Author(s): Boubaker Hosouna,Ashraf A.A. Abdusalam,Hassan Y. Aboul-Enein,Hebatallah A. Wagdy
Applying Semi-Empirical Quantum Harmonic Calculations for Studying the Atomic Kinetic Energies in Hydrogen Bonded Systems
Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 3-22
Author(s): Y. Finkelstein,R. Moreh
Enthalpies of Formation of Five-Membered Nitrogen-Containing Heterocycles in the Condensed State
Journal: Recent Innovations in Chemical Engineering
Volume: 10 Issue: 2 Year: 2017 Page: 106-118
Author(s): E.A. Zauer
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
Silicon Prismanes: Calculation and Comparison of Heats of Formation
Journal: Recent Innovations in Chemical Engineering
Volume: 15 Issue: 4 Year: 2022 Page: 247-260
Author(s): Elena A. Zauer,Alexander B. Ershov
Activity Evaluation and Selection of Some Classes of Antibiotics with the use of Semi-Empirical Quantum Mechanics and Quantitative Structure- Activity Relationships Approach
Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 22 Issue: 2 Year: 2019 Page: 97-112
Author(s): Piotr Kawczak,Leszek Bober,Tomasz BÄ
czek
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