Search Result "ab initio-DFT"
Ab Initio and DFT Study of Chinesin I and Chinesin II
Journal: Current Physical Chemistry
Volume: 5 Issue: 4 Year: 2015 Page: 274-293
Author(s): Liliana Mammino
Synthesis, Physico-Chemical Properties and DFT Calculations of New 2-(4- Arylpiperazine-1-yl)-1-(3-ethylbenzofuran-2-yl)ethanols As Potential Antihypertensive Agents
Journal: Current Organic Chemistry
Volume: 15 Issue: 7 Year: 2011 Page: 1081-1096
Author(s): Zuzana Mandelova, Radka Opatrilova, Ivan Raich, Jaroslav Havlicek, Sandra Kacerova, Tomas Pekarek, Marcela Tkadlecova, Petra Staskova, Jiri Dohnal, Jozef Csollei, Josef Jampilek
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
Ab-initio Investigation of 5-methoxybenzimidazole Compound
Journal: Current Materials Science
Volume: 17 Issue: 0 Year: 2024 Page: 1-10
Author(s):
Synthesis, Characterization and Physico-chemical Properties of New 2-(4- Arylpiperazine-1-yl)-1-(3-methylbenzofuran-2-yl)ethanoles as Potential Antihypertensive Agents
Journal: Current Organic Chemistry
Volume: 13 Issue: 1 Year: 2009 Page: 965-975
Author(s): Radka Opatrilova, Josef Jampilek, Ivan Raich, Sandra Kacerova, Jaroslav Havlicek, Tomas Pekarek, Jiri Dohnal, Jozef Csollei
Computational Study of Carbon Open-Cages for Controllable Release of Nanoparticles
Journal: Current Nanomaterials
Volume: 2 Issue: 2 Year: 2017 Page: 104-109
Author(s): Mihail M. Sigalas
Study of Stability of New Mutual Prodrugs with Antimycobacterial Activity
Journal: Current Organic Chemistry
Volume: 12 Issue: 8 Year: 2008 Page: 667-674
Author(s): Josef Jampilek, Zuzana Reckova, Ales Imramovsky, Ivan Raich, Jarmila Vinsova, Jiri Dohnal
A Review of Density Functional Theory Quantum Mechanics as Applied to Pharmaceutically Relevant Systems
Journal: Current Computer-Aided Drug Design
Volume: 3 Issue: 4 Year: 2007 Page: 290-296
Author(s): Shenna M. LaPointe, Donald F. Weaver
Photochemistry of Nitrated Polycyclic Aromatic Hydrocarbons under Solar Radiation
Journal: Current Organic Chemistry
Volume: 22 Issue: 10 Year: 2018 Page: 973-986
Author(s): Bojana D. Ostojic,Dragana S. Dordevic
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