Search Result "lowest unoccupied molecular orbital (LUMO)"
Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review
Journal: Current Organic Chemistry
Volume: 24 Issue: 3 Year: 2020 Page: 314-331
Author(s): LetÃcia S. Braga,Daniel H. S. Leal,Kamil Kuca,Teodorico C. Ramalho
Oleuropein: Molecular Dynamics and Computation
Journal: Current Medicinal Chemistry
Volume: 24 Issue: 39 Year: 2017 Page: 4315-4328
Author(s): Luigi Gentile,Nicola A. Uccella,Ganapathy Sivakumar
Catalytic Effect of Organoaluminium Chloride Reagents on the Dienophilic Reactivity of Indolizine and 2-Phosphaindolizine towards [2+4] Cycloaddition: A DFT Investigation
Journal: Current Catalysis
Volume: 1 Issue: 2 Year: 2012 Page: 93-99
Author(s): Neelima Gupta,Rajendra K. Jangid,Raj K. Bansal,Moritz von Hopffgarten
Geometry Optimization, UV/Vis, NBO, HOMO and LUMO, Excited State and Antioxidant Evaluation of Pyrimidine Derivatives
Journal: Letters in Organic Chemistry
Volume: 18 Issue: 6 Year: 2021 Page: 465-476
Author(s): Siyamak Shahab,Masoome Sheikhi,Evgeni Kvasyuk,Aliaksei G. Sysa,Radwan Alnajjar,Aleksandra Strogova,Kseniya Sirotsina,Hanna Yurlevich,Darya Novik
Quantitative Structure-Activity Relationship Studies on Some Novel Anti- HIV Thiourea Derivatives with Cytotoxicity Data (CC50) in MT-4 Cells
Journal: Letters in Drug Design & Discovery
Volume: 6 Issue: 3 Year: 2009 Page: 193-200
Author(s): Ke-Xian Chen, Zu-Guang Li, Hai-Ying Xie, Jian-Rong Gao
Grid-based Continual Analysis of Molecular Interior for Drug Discovery, QSAR and QSPR
Journal: Current Drug Discovery Technologies
Volume: 14 Issue: 3 Year: 2017 Page: 181-205
Author(s): Andrey V. Potemkin,Maria A. Grishina,Vladimir A. Potemkin
Theoretical Study and Principal Component Analysis of Focal Adhesion Kinase Inhibitors
Journal: Current Physical Chemistry
Volume: 5 Issue: 4 Year: 2015 Page: 337-346
Author(s):
A Computational Investigation on Chitosan Derivatives using Pharmacophore-based Screening, Molecular Docking, and Molecular DynamicsSimulations against Kaposi Sarcoma
Journal: Current Computer-Aided Drug Design
Volume: 20 Issue: 3 Year: 2024 Page: 248-263
Author(s): Gowtham Kumar Subbaraj
The Syntheses, Molecular Structures, Spectroscopic Properties (IR, Microâ Raman, NMR and UVâvis) and DFT Calculations of Antioxidant 3â alkylâ4â[3âmethoxyâ4â(4âmethylbenzoxy)benzylidenamino]â4,5âdihydroâ 1Hâ1,2,4âtriazolâ5âone Molecules
Journal: Letters in Organic Chemistry
Volume: 10 Issue: 6 Year: 2013 Page: 395-441
Author(s): Halil Gokce,Semiha Bahceli,Onur Akyildirim,Haydar Yuksek,Ozlem Gursoy Kol
The Quantum Chemical and QSAR Studies on Acinetobacter Baumannii Oxphos Inhibitors
Journal: Medicinal Chemistry
Volume: 14 Issue: 3 Year: 2018 Page: 253-268
Author(s): Hakan Sezgin Sayiner,Afaf A.S. Abdalrahm,Murat A. Basaran,Vasyl Kovalishyn,Fatma Kandemirli