Search Result "Ab initio/DFT calculations"
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 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
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
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
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
From Relative to Absolute Configuration of Complex Natural Products: Interplay Between NMR, ECD, VCD, and ORD Assisted by ab initio Calculations
Journal: Current Organic Chemistry
Volume: 14 Issue: 1 Year: 2010 Page: 1612-1628
Author(s): Ana G. Petrovic, Armando Navarro-Vazquez, Jose Lorenzo Alonso-Gomez
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
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
The Role of the exo-Anomeric Effect in the Stereoselective Oxidation of 1- Thioglycosides: A Contribution in the α-D-Glucopyranoside Series Using XRay Crystallography
Journal: Letters in Organic Chemistry
Volume: 1 Issue: 4 Year: 2004 Page: 376-380
Author(s): Maria Chiara Aversa, Anna Barattucci, Paola Bonaccorsi, Giuseppe Bruno, Placido Giannetto, Patrick Rollin