Results 11 to 20 of about 12,411,912 (281)
Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory [PDF]
Chemistry, 2021 The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level.
Luis R. Domingo +2 more
doaj +4 more sources
A molecular density functional theory approach to electron transfer reactions
Chemical Science, 2019 Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.
Jeanmairet, Guillaume +4 more
openaire +6 more sources
A Molecular Electron Density Theory Study of the Synthesis of Spirobipyrazolines through the Domino Reaction of Nitrilimines with Allenoates. [PDF]
Molecules, 2019 The reaction of diphenyl nitrilimine (NI) with methyl 1-methyl-allenoate yielding a spirobipyrazoline has been studied within molecular electron density theory (MEDT) at the MPWB1K/6-311G(d) computational level in dichloromethane. This reaction is a domino process that comprises two consecutive 32CA reactions with the formation of a pyrazoline ...
Domingo LR +2 more
europepmc +7 more sources
RSC Advances, 2020 The electron-withdrawing substituents on the tetrazine favour aza-Diels–Alder reactions towards nucleophilic ethylenes, but they do not react with electrophilic ethylenes.
Luis R. Domingo +2 more
openaire +4 more sources
Graph2Mat: universal graph to matrix conversion for electron density prediction [PDF]
Machine Learning: Science and TechnologyThe electron density is a fundamental observable of an atomic system from which all ground-state properties can be computed. As a prediction target for machine learning (ML) models, electron density is often represented on a dense real space grid, which ...
Pol Febrer +5 more
doaj +2 more sources
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory [PDF]
Journal of Chemical Theory and Computation, 2020 14 pages, 8 ...
Jeanmairet, Guillaume +2 more
openaire +5 more sources
A Density Functional Theory for the Average Electron Energy [PDF]
, 2022 A formally exact density functional theory (DFT) determination of the average electron energy is presented. Our theory, which is based on a different accounting of energy functional terms, partially solves one well known downside of conventional Kohn ...
Stefano, Racioppi +7 more
core +2 more sources
Molecules, 2021 In the present work, the formation of the four-membered cyclic nitronates and the retro (3 + 2) cycloaddition (retro-32CA) reaction of the 4H-[1,2]oxazete 2-oxide were studied using the density functional theory method at the MPWB1K/6-311G(d,p ...
Agnieszka Kącka-Zych
doaj +1 more source
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits [PDF]
, 2022 Pseudo-tetrahedral organometallic complexes containing chromium(IV) and aryl ligands have been experimentally identified as promising molecular qubit candidates. Here we present a computational protocol based on multiconfiguration pair-density functional
Arturo, Sauza-de la Vega +11 more
core +2 more sources
Size-Dependent Errors in Real-Time Electron Density Propagation [PDF]
, 2023 Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree-Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within
Karnamohit, Ranka +3 more
core +2 more sources