Results 21 to 30 of about 4,981 (238)
Frontiers in Chemistry, 2021 COVID-19 mainly spreads through cough or sneeze droplets produced by an infected person. The viral particles are mostly present in the oral cavity. The risk of contracting COVID-19 is high in the dental profession due to the nature of procedures involved
Pradeep Kumar Yadalam +7 more
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Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective. [PDF]
J Mol ModelAbstract Context A Conceptual DFT (CDFT) study has been carry out to analyse the coupling reactions of the simplest amine (CH3NH2), alcohol (CH3OH), and thiol (CH3SH) compounds with CO2 to form the corresponding adducts CH3NHCO2H, CH3OCO2H, and CH3SCO2H.
Ferrer M +3 more
europepmc +5 more sources
The Azide-Allene Dipolar Cycloaddition: Is DFT Able to Predict Site- and Regio-Selectivity?
Molecules, 2021 The site- and regio-selectivity of thermal, uncatalysed 1,3-dipolar cycloadditions between arylazides and mono- or tetra-substituted allenes with different electronic features have been investigated by both conceptual (reactivity indices) and ...
Giorgio Molteni, Alessandro Ponti
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Main Group Metal Chemistry, 2016 The quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H2L) at the B3LYP/6-31G(d,p)/LANL2DZ(Sn) level of theory without any symmetry constraint.
Pokharia Sandeep +4 more
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Chemical Reactivity Theory Study of Advanced Glycation Endproduct Inhibitors
Molecules, 2017 Several compounds with the known ability to perform as inhibitors of advanced glycation endproducts (AGE) have been studied with Density Functional Theory (DFT) through the use of ...
Juan Frau, Daniel Glossman-Mitnik
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Computational Study of 3,4-Diphenyl-1,2,5-Thiadiazole 1-Oxide for Organic Photovoltaics
International Journal of Photoenergy, 2009 We make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called CHIH-DFT, to calculate the molecular structure of 3,4-diphenyl-1,2,5-thiadiazole 1-oxide (TSO), as well to predict its infrared (IR), ultraviolet (
Daniel Glossman-Mitnik
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International Journal of Photoenergy, 2013 We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ ...
Jesus Baldenebro-Lopez +4 more
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Recent Advances in Cartesian-Grid DFT in Atoms and Molecules
Frontiers in Chemistry, 2022 In the past several decades, density functional theory (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics.
Sangita Majumdar, Amlan K. Roy
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The activity of indenylidene derivatives in olefin metathesis catalysts
Beilstein Journal of Organic Chemistry, 2018 The first turnover event of an olefin metathesis reaction using a new family of homogenous Ru-based catalysts bearing modified indenylidene ligands has been investigated, using methoxyethylene as a substrate.
Maria Voccia +3 more
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Chemistry Central Journal, 2018 A variety of imine derivatives have been synthesized via Suzuki cross coupling of N-(4-bromophenyl)-1-(3-bromothiophen-2-yl)methanimine with various arylboronic acids in moderate to good yields (58–72%).
Komal Rizwan +11 more
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