Search Result "MP2 or DFT calculations"
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
Quantum Mechanical (QM) Calculations Applied to ADMET Drug Prediction: A Review
Journal: Current Drug Metabolism
Volume: 18 Issue: 6 Year: 2017 Page: 511-526
Author(s): E. F. Silva-Júnior,T. M. Aquino,J. X. Araújo-Júnior
Applications of Density Functional Theory (DFT) to Investigate the Structural, Spectroscopic and Magnetic Properties of Lanthanide(III) Complexes
Journal: Current Inorganic Chemistry
Volume: 1 Issue: 1 Year: 2011 Page: 91-116
Author(s): Carlos Platas-Iglesias, Adrian Roca-Sabio, Martin Regueiro-Figueroa, David Esteban-Gomez, Andres de Blas, Teresa Rodriguez-Blas
Accelerating Quantum Chemistry Calculations with Graphical Processing Units - Toward in High-Density (HD) Silico Drug Discovery
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 3 Year: 2013 Page: 396-401
Author(s): Yohsuke Hagiwara,Kazuki Ohno,Masaya Orita,Ryota Koga,Toshio Endo,Yutaka Akiyama,Masakazu Sekijima
Synthesis, Characterization, Quantum-Chemical Calculations and Cytotoxic Activity of 1,8-Naphthalimide Derivatives with Non-Protein Amino Acids
Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 19 Issue: 10 Year: 2019 Page: 1276-1284
Author(s): Marin N. Marinov,Emilia D. Naydenova,Georgi T. Momekov,Rumyana Y. Prodanova,Nadezhda V. Markova,Yulian T. Voynikov,Neyko M. Stoyanov
Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies
Journal: Current Organic Synthesis
Volume: 15 Issue: 2 Year: 2018 Page: 286-296
Author(s): Mohamed K. Awad,Mahmoud F. Abdel-Aal,Faten M. Atlam,Hend A. Hekal
DFT Study on Some Synthetic Compounds: (2,6), (2,4) and (3,4) Dichloro Substituted Phenyl-N-(1- 3-thiazol-2-yl) Acetamides
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010005
Finite-Length Effect of Carbon Nanotubes on the Encapsulation and Decomposition of Nitromethane: ONIOM Calculation
Journal: Current Nanoscience
Volume: 7 Issue: 6 Year: 2011 Page: 1054-1060
Author(s): Luoxin Wang, Hantao Zou, Changhai Yi, Jie Xu, Weilin Xu
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
Perspective on the Role of Quantum Mechanical Calculations on Cellular Molecular Interactions
Ebook: Frontiers in Computational Chemistry
Volume: 7 Year: 2024
Author(s):
Doi: 10.2174/9789815179033124070002