Search Result "MESP"
DFT Study on Some Natural Products: Triclisine, Rufescine, and Imerubrine
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010007
Design, Synthesis, and Quantum Chemical Calculations of 2,6-Diphenylspiro[cyclohexane-1,3â-pyrido[1,2-a]pyrimidine]-2â,4,4â-trione through DFT approach
Journal: Letters in Organic Chemistry
Volume: 16 Issue: 12 Year: 2019 Page: 983-995
Author(s): Roop Kumar,Poornima Devi,Anil K. Verma,Abha Bishnoi
Synthesis, Antifungal Evaluation of 3-[{(1-aminomethyl) -5,7-dimethyl-2-oxoindolin-3-ylidene} amino]-2-phenylquinazolin-4(3H)-ones and theirNLO, MESP, Global Reactivity Descriptor, and AIM Study through DFTApproach
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 326-336
Author(s): Aniruddh Prasad Chaudhary,Sudhir Kumar Srivastava
DFT Study on an Unnatural Amino Acid: 4- Hydroxyproline
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010006
Identification of Potential Dual Negative Allosteric Modulators of Group I mGluR Family: A Shape Based Screening, ADME Prediction, Induced Fit Docking and Molecular Dynamics Approach Against Neurodegenerative Diseases
Journal: Current Topics in Medicinal Chemistry
Volume: 19 Issue: 2 Year: 2019 Page: 2687-2707
Author(s): Sitrarasu Vijaya Prabhu,Sanjeev Kumar Singh
Comprehensive Quantum Mechanical Study of Structural Features, Reactivity, Molecular Properties and Wave Function-Based Characteristics of Capmatinib
Ebook: Advanced Materials and Nano Systems: Theory and Experiment - Part 2
Volume: 2 Year: 2022
Author(s):
Doi: 10.2174/9789815049961122020016
Applications of DFT on Molecular Systems: How Gaussian Works
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010004
Computational and Experimental Investigations of 7-(4-nitrophenyl)benzo[6,7]chromeno[3,2-e]pyrido[1,2-a]pyrimidin-6(7h)-one
Journal: Letters in Organic Chemistry
Volume: 19 Issue: 9 Year: 2022 Page: 784-794
Author(s):
A Combined Experimental and Theoretical DFT (B3LYP and CAMB3LYP)Study on Spectral Features (FT-IR, NMR, and UV-Visible),First-order Hyperpolarizability, NBO and HOMO-LUMO Analysis of4-(dimethylamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
Journal: Letters in Organic Chemistry
Volume: 20 Issue: 4 Year: 2023 Page: 312-325
Author(s):
A Comprehensive DFT Study on a Thione Compound and its Tautomer
Ebook: DFT Based Studies on Bioactive Molecules
Volume: 1 Year: 2021
Author(s): Ambrish Kumar Srivastava,Neeraj Misra
Doi: 10.2174/9789814998369121010008