Results 61 to 70 of about 655,640 (396)
Prediction Errors of Molecular Machine Learning Models Lower than Hybrid DFT Error.
Journal of Chemical Theory and Computation, 2017 We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of 13 electronic ground-state properties of organic molecules.
Felix A Faber +11 more
semanticscholar +1 more source
Molecules, 2020 The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke design of organic materials, spanning widespread applications from ...
Barbara Patrizi +4 more
doaj +1 more source
The Algebroid Structure of Double Field Theory [PDF]
, 2019 By doubling the target space of a canonical Courant algebroid and subsequently projecting down to a specific subbundle, we identify the data of double field theory (DFT) and hence define its algebroid structure.
Chatzistavrakidis, Athanasios +3 more
core +2 more sources
Annals of West University of Timisoara: Physics, 2020 Fluorides-based perovskites are currently the typical materials being used in spintronic devices, optoelectronic and magneto-resistance colossal fields. Solar cells made of Fluoro-perovskite hold much promise for the future of solar energy.
Filalli Sihem, Hamdad Noura
doaj +1 more source
Physi-Sorption of H2 on Pure and Boron–Doped Graphene Monolayers: A Dispersion–Corrected DFT Study
C, 2020 High-surface-area carbons are of interest as potential candidates to store H2 for fuel−cell power applications. Earlier work has been ambiguous and inconclusive on the effect of boron doping on H2 binding energy.
Iffat Nayyar +4 more
doaj +1 more source
Density functional analysis: The theory of density-corrected DFT. [PDF]
Journal of Chemical Theory and Computation, 2019 Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems.
Stefan Vuckovic +4 more
semanticscholar +1 more source
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes [PDF]
, 2012 Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure.
Frederick R. Manby +4 more
core +1 more source
A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators [PDF]
, 2015 We conduct a detailed investigation of the polaron self-interaction (pSI) error in standard approximations to the exchange-correlation (XC) functional within density-functional theory (DFT).
Erhart, Paul +2 more
core +2 more sources
DFTS on Irregular Grids: The Anterpolated DFT [PDF]
, 1992 Abstract : In many instances the discrete Fourier transform (DFT) is desired for a data set that occurs on an irregular grid. Commonly the data are interpolated to a regular grid, and a fast Fourier transform (FFT) is then applied. A drawback to this approach is that typically the data have unknown smoothness properties, so that the error in the ...
openaire +2 more sources
About the Mulliken electronegativity in DFT [PDF]
Theoretical Chemistry Accounts, 2005 20 pages, 1 figure, 1 ...
PUTZ M. V, RUSSO, Nino, SICILIA, Emilia
openaire +4 more sources