Results 21 to 30 of about 12,411,912 (281)
Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method [PDF]
The Journal of Physical Chemistry A, 2020 The computation of electron attachment energies (electron affinities) was implemented in connection with an ensemble density functional theory method, the state-interaction state-averaged spin-restricted ensemble-referenced Kohn-Sham (SI-SA-REKS or SSR) method.
Michael Filatov +3 more
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Molecules, 2021 The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-
Karolina Kula +5 more
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Molecules, 2023 A new series of spirooxindoles based on benzimidazole, triazole, and isatin moieties were synthesized via a [3+2] cycloaddition reaction protocol in one step. The single X-ray crystal structure of the intermediate triazole-benzimidazole 4 was solved. The
Saeed Alshahrani +7 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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Molecules, 2022 Regiochemical aspects and the molecular mechanism of the [3 + 2] cycloaddition between nitrous oxide and conjugated nitroalkenes were evaluated on the basis of the wb97xd/6-311 + G(d) (PCM) computational study.
Ewa Dresler +2 more
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Machine learning electronic structure methods based on the one-electron reduced density matrix
Nature Communications, 2023 The theorems of density functional theory (DFT) establish bijective maps between the local external potential of a many-body system and its electron density, wavefunction and, therefore, one-particle reduced density matrix.
Xuecheng Shao +3 more
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A density-temperature description of the outer electron radiation belt during geomagnetic storms [PDF]
, 2010 Bi-Maxwellian fits are made to energetic-electron flux measurements from seven satellites in geosynchronous orbit, yielding a number density (n) and temperature (T) description of the outer electron radiation belt.
Denton, Michael H. +2 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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Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
CHIMIA, 2007 Marcus theory of electron transfer is the quintessential example of a successful theory in physical chemistry. In this paper, we describe the theoretical approach we have adopted to compute key parameters in Marcus theory.
Joost VandeVondele +2 more
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Understanding the regio-and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory [PDF]
Journal of the Serbian Chemical Society, 2020 [3+2] cycloaddition reaction of C-(pyridin-3-yl)-N-phenylnitrone and 2-propen-1-ol yields stereochemically defined potent antinociceptive isoxazolidine derivative.
Acharjee Nivedita
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