Results 31 to 40 of about 1,493,686 (274)
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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Phototauntomerism of o-nitrobenzyl compounds: o-quinonoid aci-nitro species studied by matrix isolation and DFT calculations [PDF]
, 2001 Photolyses of 2-nitrobenzyl methyl ether and 2-nitrotoluene with 254 nm light have been investigated in Ar and N2 matrices at 12 K, and have been found to give o-quinonoid aci-nitro species as the primary photoproducts, along with other products.
Kiszka, Mariusz +3 more
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DFT-Based Modulation and Demodulation for Affine Frequency Division Multiplexing
, 2023 This paper deals with discrete Fourier transform (DFT)-based modulation and demodulation techniques for affine frequency division multiplexing (AFDM) instead of discrete affine Fourier transform (DAFT).
Vincent Savaux (8312571)
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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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Conceptual model for the integration of personal attribute
, 2022 The current curriculum of Electrical Technology Education (ETE) of Nigerian Universities has been criticized for not meeting the desired challenges. The personal attribute skills were found are not integrated in the curriculum.
Conceptual
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Orbital Energies and Nuclear Forces in DFT: Interpretation and Validation [PDF]
, 2020 The bonding and antibonding character of individual Molecular Orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as Dynamical Orbital Forces.
Patrick, Chaquin +4 more
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, 2023 Herein we report a density functional theory (DFT)-guided mechanistic investigation of the nitrile reduction reaction, which exhibits a solvent-dependent chemodivergence.
Debashis Adhikari (1417639) +3 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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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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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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