Results 21 to 30 of about 239,615 (282)

Pre-post electron transfer regioselectivity at glycine modified graphene electrode interface for voltammetric sensing applications

Journal of Electrochemical Science and Engineering, 2022
In the last few years, glycine (GL) showed good experimental evidence as an electron transfer (ET) mediator at the carbon (in particular graphene (GR)) interface. However, ET properties of GL modified GR interface are still not known completely.
Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, Bahaddurghatta Eshwaraswamy Kumara Swamy, Kaustubha Mohanty, Pravesh Dhiman   +4 more
doaj   +1 more source

Quantitative Structure–Toxicity Relationship in Bioactive Molecules from a Conceptual DFT Perspective

Pharmaceuticals, 2022
The preclinical drug discovery stage often requires a large amount of costly and time-consuming experiments using huge sets of chemical compounds.
Ranita Pal, Shanti Gopal Patra, Pratim Kumar Chattaraj   +2 more
doaj   +1 more source

Monte Carlo and DFT calculations on the corrosion inhibition efficiency of some benzimide molecules

Mongolian Journal of Chemistry, 2023
Calculations using density functional theory (DFT) and Monte Carlo methods were performed on 2-methylbenzimidazole, 2-mercaptobenzimidazole, 2-aminobenzimidazole, benzotriazole, and benzimidazole to determine their corrosion inhibition efficiency.
Dyari Mustafa Mamand, Yousif Hussein Azeez, Hiwa Mohammad Qadr   +2 more
doaj   +1 more source

Conceptual density functional theory: status, prospects, issues

Theoretical Chemistry Accounts, 2020
This paper results from a round table discussion at the CCTC2018 Conference in Changsha City, Hunan, China, in December 2018. It presents a report on the status, prospects, and issues of conceptual density functional theory (CDFT). After a short exposition on the history of CDFT, its fundamentals, philosophy, and successes are highlighted.
Paul Geerlings, Eduardo Chamorro, Pratim Kumar Chattaraj, Frank De Proft, José L. Gázquez, Shubin Liu, Christophe Morell, Alejandro Toro-Labbé, Alberto Vela, Paul Ayers   +9 more
openaire   +3 more sources

Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]

Journal of the Serbian Chemical Society, 2020
[3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
doaj   +1 more source

Minimum Magnetizability Principle [PDF]

, 2006
A new electronic structure principle, viz. the minimum magnetizability principle (MMP) has been proposed and also has been verified through ab initio calculations, to extend the domain of applicability of the conceptual density functional theory (DFT) in
Chattaraj, Pratim Kumar, Pal, Sourav, Roy, Debesh Ranjan, Tanwar, Akhilesh   +3 more
core   +2 more sources

Aromatic Clusters as Potential Hydrogen Storage Materials

Frontiers in Energy Research, 2021
The scientific community is engrossed in the thought of a probable solution to the future energy crisis keeping in mind a better environment-friendly alternative.
Ranita Pal, Pratim Kumar Chattaraj, Pratim Kumar Chattaraj   +2 more
doaj   +1 more source

Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Frontiers in Chemistry, 2022
Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to react. However, a reaction will only occur when the reagent encounters a suitable reaction partner.
Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas, Carlos Cárdenas, Paul W. Ayers   +9 more
doaj   +1 more source

Three-dimensional networks containing rectangular Sr-4 and Ba-4 units : synthesis, structure, bonding, and potential application for Ne gas separation [PDF]

, 2015
New porous three-dimensional metal-organic frameworks are synthesized that contain infinite chains of Srn and Ban rectangles. Their structures are elucidated by means of spectroscopic techniques such as nuclear magnetic resonance and Fourier transform ...
Anoop, Anakuthil, Bhattacharjee, Manish, Bultinck, Patrick, Chattaraj, Pratim K, Cooper, David L, Deb, Dibakar, Duley, Soma, Giri, Santanab, Mandal, Subhajit, Pan, Sudip, Radenkovic, Slavko   +10 more
core   +2 more sources

Changes in Structure and Reactivity of Ng2 Encapsulated in Fullerenes: A Density Functional Theory Study

Frontiers in Chemistry, 2020
Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others.
Meng Li, Xin He, Bin Wang, Dongbo Zhao, Chunying Rong, Pratim K. Chattaraj, Shubin Liu   +6 more
doaj   +1 more source