Search Result "DFT calculation"


Quantum Chemical Methods for Calculation of Non-Covalent Interactions in Biological Molecules

Journal: Current Physical Chemistry
Volume: 2 Issue: 4 Year: 2012 Page: 314-323
Author(s): Sarah Aldulaijan,James A. Platts

Research Article

DFT Study on the Interaction of Lenalidomide Anticancer Drug on theSurface of B12N12 Nanocluster

Journal: Letters in Organic Chemistry
Volume: 19 Issue: 7 Year: 2022 Page: 583-595
Author(s): Rakesh Kumar,Sadegh Kaviani,Masoome Sheikhi,Shamsa Sharifi

Research Article

Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

Journal: Current Organic Chemistry
Volume: 23 Issue: 1 Year: 2019 Page: 1681-1687
Author(s): Hummera Rafique,Aamer Saeed,Fouzia Perveen,Naghmana Kausar,Zaman Ashraf,Sadia Akram,Muhammad Naveed Zafar,Muhammad Tayyab,Ulrich Flörke

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

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said

Research Article

Separation of Sucralose in Food Samples using Amines as Background Electrolyte Supported with DFT Calculations

Journal: Current Analytical Chemistry
Volume: 17 Issue: 7 Year: 2021 Page: 989-1002
Author(s): Bathinapatla Ayyappa,Suvardhan Kanchi,Myalowenkosi I. Sabela,Krishna Bisetty

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

Research Article

QSAR to Design an Effective Eco-friendly Inhibitor Model from Chitosan Derivatives Sea-food Waste based on DFT Calculations and Experimental Study

Journal: Current Chinese Chemistry
Volume: 1 Issue: 1 Year: 2021 Page: 56-71
Author(s): Doaa S. El Sayed,Mohamed A. Makhyoun

α-Glucosidase activity of oleanolic acid and its oxidative metabolites: DFT and Docking studies

Journal: Mini-Reviews in Medicinal Chemistry
Volume: 15 Issue: 14 Year: 2015 Page: 1148-1158
Author(s): El Hassane Anouar,Nur Shahidatul Shida Zakaria,Ali Alsalme,Syed Adnan Ali Shah

Research Article

The Substation Effect on Energetic Property and Aromatization of Some Benzamide Derivatives: A DFT Study

Journal: Letters in Organic Chemistry
Volume: 13 Issue: 5 Year: 2016 Page: 323-329
Author(s): Reza Soleymani

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