Search Result "density functionaltheory"
Nuclear Reactions and Superfluid Time Dependent Density Functional Theory
Ebook: Frontiers in Nuclear and Particle Physics
Volume: 2 Year: 2019
Author(s): Piotr Magierski
Doi: 10.2174/9781681087641119020008
Ab initio Valence Bond Theory with Density Functional
Journal: Current Chinese Science
Volume: 3 Issue: 2 Year: 2023 Page: 141-153
Author(s):
NMR and FT-IR Investigation Study and Topological Analysis of VariousConformations of 2,5-dimethyl-2,5-dihydroxyl-1,4-dithian using Density FunctionalTheory Method
Journal: Current Organic Chemistry
Volume: 27 Issue: 13 Year: 2023 Page: 1123-1131
Author(s):
Synthesis of Urease Inhibitory 2, 4-bis (4-cyanobenzyl)glycoluril using Sandmeyer Reaction and Density Functional Theory Investigation
Journal: Current Organic Synthesis
Volume: 18 Issue: 6 Year: 2021 Page: 592-597
Author(s): Mirza Arfan Yawer,Shehar Bano,Muhammad Saleem,Affiefa Yawer,Riaz Hussain,Muhammad Imran,Ahmad Irfan,Abdur Rauf,Tareq Abu-Izneid
Ab initio Energy Gap Calculations of ZnO Nanowires Based on LDA-1/2 Approach
Journal: Nanoscience & Nanotechnology-Asia
Volume: 4 Issue: 2 Year: 2014 Page: 124-131
Author(s): Mauro Ribeiro
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
Regio- and Diastereoselective Nitroso Diels-Alder Cycloaddition Reactions of 3-dienyl-2-azetidinones with Nitrosoarenes
Journal: Letters in Organic Chemistry
Volume: 9 Issue: 6 Year: 2012 Page: 411-421
Author(s): Amit Anand,Gaurav Bhargava,Pardeep Singh,Saloni Mehra,Vipan Kumar,Mohinder P. Mahajan,Parvesh Singh,Krishna Bisetty
DFT Study on Two Plausible Mechanistic Routes to Pyrazolo[3,4-d]pyrimidine-4- Amines from Pyrazoloformimidate
Journal: Current Organic Chemistry
Volume: 24 Issue: 2 Year: 2020 Page: 216-229
Author(s): Amal Al-Azmi
Surface Segregation in Pt3Nb and Pt3Ti using Density Functional Theory-based Methods
Ebook: Advanced Materials and Nano Systems: Theory and Experiment (Part 3)
Volume: 3 Year: 2024
Author(s): Kingsley O. Obodo,Adedapo S. Adeyinka,Dibya Prakash Rai
Doi: 10.2174/9789815223101124030010
Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine
Journal: Current Medicinal Chemistry
Volume: 19 Issue: 30 Year: 2012 Page: 5219-5225
Author(s): A. Poater,A.G. Saliner,L. Cavallo,M. Poch,M. Sola,A.P. Worth