Search Result "LUMO energies"
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
Third Generation Solar Cells - Promising Devices to Meet the Future Energy Needs
Ebook: Photonic Materials: Recent Advances and Emerging Applications
Volume: 1 Year: 2023
Author(s):
Doi: 10.2174/9789815049756123010008
Modeling Physico-Chemical Properties of Quinolone Derivatives Using GA-MLR as a Computational Study
Journal: Current Computer-Aided Drug Design
Volume: 16 Issue: 6 Year: 2020 Page: 667-681
Author(s): Meysam Shirmohammadi,Esmat Mohammadinasab,Zakiyeh Bayat
Improvement of the Optoelectronic Properties of Organic Molecules for Nanoelectronics and Solar Cells Applications: via DFT-B3LYP Investigations
Journal: Current Physical Chemistry
Volume: 7 Issue: 1 Year: 2017 Page: 39-46
Author(s): Fouad Nimr Ajeel,Alaa Mohsin Khuodhair,Samir Mahdi AbdulAlmohsin
One Pot Synthesis, Characterization, DFT Studies and AIM Analyses of Ethyl-1-aryl-1H-tetrazole-5-carboxylate
Journal: Letters in Organic Chemistry
Volume: 16 Issue: 3 Year: 2019 Page: 185-193
Author(s): Sambandam Chandrakumari,Mannuthusamy Gopalakrishnan,Dhanavel Sivakumar,Haridoss Manikandan
Quantum Mechanics Modeling of Oxetanes as Epoxide Hydrolase Substrates
Journal: Letters in Drug Design & Discovery
Volume: 20 Issue: 9 Year: 2023 Page: 1372-1379
Author(s):
Renewable Energy via Photocatalysis
Journal: Current Organic Chemistry
Volume: 17 Issue: 21 Year: 2013 Page: 2538-2558
Author(s): Ravikrishnan Vinu,Giridhar Madras
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
Quantum Mechanical Modeling of N4-(2, 5-Disubstituted phenyl) Semicarbazones: Synthesis and Anticonvulsant Activity of N4-(2, 5-dimethylphenyl/ -2-fluoro-5-methyl phenyl) Semicarbazones
Journal: Medicinal Chemistry
Volume: 2 Issue: 6 Year: 2006 Page: 617-625
Author(s): M. Shalini, P. Yogeeswari, D. Sriram, P. Kudyar, P. Roheeth Kumar, S. Induja, J. P. Stables
A Review of Theoretical Studies on Functionalized Graphene for Electrochemical Energy Conversion and Storage Applications
Journal: Current Physical Chemistry
Volume: 6 Issue: 4 Year: 2016 Page: 244-265
Author(s): Ana S. Dobrota,Igor A. Pasti