Results 41 to 50 of about 11,742,928 (131)
Conceptual DFT-Based Computational Peptidology of Marine Natural Compounds: Discodermins A–H
Molecules, 2020 A methodology based on the concepts that arise from Density Functional Theory named Conceptual Density Functional Theory (CDFT) was chosen for the calculation of some global and local reactivity descriptors of the Discodermins A–H family of marine ...
Norma Flores-Holguín +2 more
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Understanding the high reactivity of carbonyl compounds towards nucleophilic carbenoid intermediates generated from carbene isocyanides [PDF]
RSC Advances, 2015 The high reactivity of carbonyl compounds towards the carbenoid intermediate cis-IN, generated in situ by the addition of methyl isocyanide to dimethyl acetylenedicarboxylate (DMAD), has been investigated at the MPWB1K/6-311G(d,p) computational level by ...
Mar Ríos-Gutiérrez +2 more
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Existence and convergence results for the Galerkin approximation of an electronic density functional [PDF]
, 2010 We formulate and analyze a model for the study of finite clusters of atoms or localized defects in infinite crystals based on orbital-free density functional theory.
CHRISTOPH ORTNER +8 more
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Heliyon, 2019 A methodology based on the concepts that arise from Density Functional Theory (CDFT) was chosen for the calculation of the global and local reactivity descriptors of the Phallotoxin family of fungal peptides. The determination of the active sites for the
Norma Flores-Holguín +2 more
doaj +1 more source
Monatshefte für Chemie - Chemical MonthlyAbstract The molecular mechanism of the oxidation process of imine derivatives of amino acids by peracids was explored on the basis of the ωB97X-D/6-311G(d,p) (PCM) quantum chemical computations. Analysis in the framework of the conceptual density functional theory (CDFT) presents that in these lowly polar ...
Mikołaj Sadowski +2 more
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Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces [PDF]
The surface area of atoms and molecules plays a crucial role in shaping many physiochemical properties of materials. Despite its fundamental importance, precisely defining atomic and molecular surfaces has long been a puzzle.
Amin, Alibakhshi, Lars V., Schäfer
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Chemistry, 2023 A one-pot multi-component reaction was employed for the stereoselective synthesis of a novel set of dispiro-oxindolopyrrolizidines analogs incorporating a thiazolo[3,2-a]benzimidazole scaffold based on the [3 + 2] cycloaddition (32CA) reaction approach ...
Assem Barakat +5 more
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Materials properties from electron density distributions: Molecular magnetism and linear optical properties [PDF]
, 2016 The general goal of this thesis is correlating observable properties of organic and metal-organic materials with their ground-state electron density distribution. In a long-term view, we expect to develop empirical or semi-empirical approaches to predict
Rezende dos Santos, Leonardo Humberto
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Molecules, 2019 The [3 + 2] cycloaddition (32CA) reaction of an α-santonin derivative, which has an exocyclic C⁻C double bond, with p-bromophenyl nitrile oxide yielding only one spiroisoxazoline, has been studied within the molecular electron density theory ...
Luis R. Domingo +2 more
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, 2017 The electronic structure and the participation of the simplest azomethine imine (AI) in [3+2] cycloaddition (32CA) reactions have been analysed within the Molecular Electron Density Theory (MEDT) using Density Functional Theory (DFT) calculations at the ...
Luis R. Domingo, Mar Ríos-Gutiérrez
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