Results 21 to 30 of about 11,852,044 (174)
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
openaire +3 more sources
Electron energy-loss spectroscopy: DFT modelling and application to experiment [PDF]
, 2010 The all-electron density functional theory (DFT) code Wien2k has an established track record of modelling energy-loss near-edge structure (ELNES). The pseudopotential DFT code CASTEP can reproduce results found using Wien2k.
Seabourne, Che Royce
core +7 more sources
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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
doaj +1 more source
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, Christine M., Isborn
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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
core +1 more source
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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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
core +4 more sources