Results 121 to 130 of about 458,655 (311)
Exchange and Correlation in Open Systems of Fluctuating Electron Number
, 2007 While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the exact-exchange-only or ...
Adrienn Ruzsinszky +9 more
core +1 more source
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source
, 2005 We study non-linear adiabatic connection paths in density-functional theory using modified electron-electron interactions that perform a long-range/short-range separation of the Coulomb interaction.
Colonna, Francois +2 more
core +4 more sources
Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films
Advanced Functional Materials, EarlyView.The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram +2 more
wiley +1 more source
Correlated electronic structures and the phase diagram of hydrocarbon-based superconductors
New Journal of Physics, 2013 We have investigated correlated electronic structures and the phase diagram of electron-doped hydrocarbon molecular solids, based on the dynamical mean-field theory.
Minjae Kim +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer +12 more
wiley +1 more source
Understanding the Origin of the Regioselectivity in Non-Polar [3+2] Cycloaddition Reactions through the Molecular Electron Density Theory [PDF]
, 2020 Luís R. Domingo +2 more
openalex +1 more source
Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets
, 2006 Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations.
Burrows +14 more
core +2 more sources
Organic & Biomolecular Chemistry, 2017 Thezw-type 32CA reactions of nitrones with ketenes are controlled by the nucleophilic character of the nitrone and the electrophilic character of the ketene. They are chemo- and regio-selective and the use of electrophilic ketenes changes the mechanism from one-step to two-step.
Mar Ríos-Gutiérrez +4 more
openaire +6 more sources
Advanced Functional Materials, EarlyView.A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar +8 more
wiley +1 more source