Search Result "DFT calculations"


Research Article

Combined Virtual Screening, DFT Calculations and Molecular Dynamics Simulations to Discovery of Potent MMP-9 Inhibitors

Journal: Letters in Drug Design & Discovery
Volume: 16 Issue: 8 Year: 2019 Page: 892-903
Author(s): Hamed Bahrami,Hafezeh Salehabadi,Zahra Nazari,Massoud Amanlou

Research Article

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5)

Journal: Medicinal Chemistry
Volume: 14 Issue: 5 Year: 2018 Page: 451-459
Author(s): Muhammad Saleem,Muhammad Rafiq,Yeon Ki Jeong,Dae Won Cho,Chong-Hyeak Kim,Sung-Yum Seo,Chang-Shik Choi,Seong-Karp Hong,Ki-Hwan Lee

Letter Article

Synthesis of Piperidine Conjugated Dihydroquinazolin-4(1H)-ones and their Antiproliferative Activity, Molecular Docking Studies and DFT Calculations

Journal: Letters in Drug Design & Discovery
Volume: 17 Issue: 1 Year: 2020 Page: 85-93
Author(s): Kereyagalahally Honneshappa Narasimhamurthy,Chandra,Toreshettahally Ramesh Swaroop,Swamy Jagadish,Kanchugarakoppal Subbegowda Rangappa

Applications of DFT on Molecular Systems: How Gaussian Works

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems

Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/97898149983691210101
Research Article

Synthesis, Conformational Analysis, Infrared, Raman and UV-Visible Spectra of Novel Schiff Bases compiled with DFT Calculations

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 23 Issue: 7 Year: 2020 Page: 568-586
Author(s): Samy M. Ahmed,Ibrahim A. Shaaban,Elsayed H. El-Mossalamy,Tarek A. Mohamed

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

A Combined DFT and QSAR Calculations to Study Substituted Biphenyl imidazoles as Bombesin Receptor Subtype-3 Agonists

Journal: Letters in Drug Design & Discovery
Volume: 11 Issue: 5 Year: 2014 Page: 665-676
Author(s): Mohsen Shahlaei, Amin Nowroozi, Reza Khodarahmi

Research Article

Diazo-coupling Reaction Between 2-Aminothiazole and Thymol; Synthesis, DFT Studies, and Specific Heat Capacity Calculations Using TGA-DSC

Journal: Current Physical Chemistry
Volume: 12 Issue: 1 Year: 2022 Page: 57-66
Author(s): Chandrakant H. Sarode,Sachin D. Yeole,Gaurav R. Gupta,Govinda P. Waghulde

Research Article

DFT Studies and Quantum Chemical Calculations of Benzoyl Thiourea Derivatives Linked to Morpholine and Piperidine for the Evaluation of Antifungal Activity

Journal: Current Physical Chemistry
Volume: 12 Issue: 1 Year: 2022 Page: 29-36
Author(s): Rameshwar K. Dongare,Shaukatali N. Inamdar,Radhakrishnan M. Tigote

A Comprehensive DFT Study on a Thione Compound and its Tautomer

Ebook: Turbulent Flow and Boundary Layer Theory: Selected Topics and Solved Problems

Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/97898149983691210101

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