Results 21 to 30 of about 1,166 (192)
Molecules, 2021 The regioselective zw-type [3 + 2] cycloaddition (32CA) reactions of a series of aryl-substituted nitrile N-oxides (NOs) with trichloronitropropene (TNP) have been both experimentally and theoretically studied within the Molecular Electron Density Theory
Karolina Zawadzińska +6 more
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Chemistry, 2021 The [3+2] cycloaddition (32CA) reactions of strongly nucleophilic norbornadiene (NBD), with simplest diazoalkane (DAA) and three DAAs of increased electrophilicity, have been studied within the Molecular Electron Density Theory (MEDT) at the MPWB1K/6 ...
Luis R. Domingo +2 more
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A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study. [PDF]
Materials (Basel)The kinetic aspects and molecular mechanism of the thermal decomposition of nitroalkyl phosphates were evaluated on the basis of DFT quantum-chemical calculations at the ωb97xd/6-311G(d,p) (PCM) level of theory. These reactions were found to proceed via a single-step mechanism with a six-membered transition state.
Woliński P, Dresler E, Jasiński R.
europepmc +5 more sources
Molecules, 2020 The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components
Mar Ríos-Gutiérrez +4 more
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Unveiling the Ionic Diels–Alder Reactions within the Molecular Electron Density Theory
Molecules, 2021 The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT).
Luis R. Domingo +2 more
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Molecules, 2020 The effects of metal-based Lewis acid (LA) catalysts on the reaction rate and regioselectivity in polar Diels–Alder (P-DA) reactions has been analyzed within the molecular electron density theory (MEDT).
Luis R. Domingo +2 more
doaj +1 more source
Enhancing Deep Learning-Based Subabdominal MR Image Segmentation During Rectal Cancer Treatment: Exploiting Multiscale Feature Pyramid Network and Bidirectional Cross-Attention Mechanism. [PDF]
Int J Biomed ImagingBackground: This study is aimed at solving the misalignment and semantic gap caused by multiple convolutional and pooling operations in U‐Net while segmenting subabdominal MR images during rectal cancer treatment. Methods: We propose a new approach for MR Image Segmentation based on a multiscale feature pyramid network and a bidirectional cross ...
Xiao Y, Yang X, Huang S, Guo L.
europepmc +2 more sources
Molecular Electron Density Theory: A Modern View of Reactivity in Organic Chemistry
Molecules, 2016 A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical ...
Luis R. Domingo
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CDFT-Based Reactivity Descriptors as a Useful MEDT Chemoinformatics Tool for the Study of the Virotoxin Family of Fungal Peptides [PDF]
Molecules, 2019 Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational studies on the structural and electronic conformations of these peptides using the MN12SX/Def2TZVP/H2O ...
Norma Flores-Holguín +2 more
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Molecules, 2023 The reaction of N-phenyl iminoborane with benzaldehyde yielding a fused aromatic compound, recently reported by Liu et al., has been studied within the Molecular Electron Density Theory (MEDT). Formation of the fused aromatic compound is a domino process
Luis R. Domingo +2 more
doaj +1 more source