Hydrogen storage properties of perovskite-type MgCoH₃ under strain effect
In the present study, the crystal structure, phonon dispersion curves, stability,
de/hydrogenation thermodynamic and kinetic properties of Perovskite MgCoH 3 hydride …
de/hydrogenation thermodynamic and kinetic properties of Perovskite MgCoH 3 hydride …
Self-consistent-field method for correlation calculation within density-matrix-functional theory
M Irimia, Y Wang, Y Fei, J Wang - Physical Review A, 2023 - APS
The self-consistent-field method proposed recently [Wang, Phys. Rev. Lett. 128, 013001
(2022) 10.1103/PhysRevLett. 128.013001] is discussed in more detail. The method leads to …
(2022) 10.1103/PhysRevLett. 128.013001] is discussed in more detail. The method leads to …
Natural occupation numbers in two-electron quantum rings
V Tognetti, PF Loos - The Journal of Chemical Physics, 2016 - pubs.aip.org
Natural orbitals (NOs) are central constituents for evaluating correlation energies through
efficient approximations. Here, we report the closed-form expression of the NOs of two …
efficient approximations. Here, we report the closed-form expression of the NOs of two …
Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital …
Straightforward interpretation of excitations is possible if they can be described as simple
single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent …
single orbital-to-orbital (or double, etc.) transitions. In linear response time-dependent …
Reply to Comment on" Self-Consistent-Field Method for Correlated Many-Electron Systems with an Entropic Cumulant Energy", arxiv2202. 05532v1
J Wang, EJ Baerends - arxiv preprint arxiv:2207.02616, 2022 - arxiv.org
Recently we proposed an information entropy based method for electronic structure
calculations within the density-matrix functional theory (DMFT)(Phys. Rev. Lett. 128 …
calculations within the density-matrix functional theory (DMFT)(Phys. Rev. Lett. 128 …
Single excited molecular orbitals' contribution in Uv-Vis absorption of dichloride-bis (5, 7-dichloroquinolin-8-olato) tin (IV)
A Allahi, MB Fathi, E Mohajerani - Optical Materials Express, 2017 - opg.optica.org
The absorption spectrum of dichloride-bis (5, 7-dichloroquinolin-8-olato) tin (IV) of the
chemical formula Q_2SnCl_2 is calculated making use of first-principles methods and is …
chemical formula Q_2SnCl_2 is calculated making use of first-principles methods and is …
Expectations of the Kohn-Sham operator in a natural-orbital functional environment: An adiabatic response theory with single and double excitations
OV Gritsenko - Physical Review A, 2017 - APS
A combined adiabatic approach is proposed in which orbital expectations of the Kohn-Sham
operator (KSEs) are embedded into the matrix environment of time-dependent phase …
operator (KSEs) are embedded into the matrix environment of time-dependent phase …
Charge-transfer (CT) orbitals for the one-electron description of CT excitations in a wide range of donor-acceptor separations
OV Gritsenko - Chemical Physics Letters, 2017 - Elsevier
A transformation of the virtual Kohn-Sham orbitals is proposed to a set of charge-transfer
orbitals (CTOs) adapted to description of CT excitations. The CTO scheme offers a simple …
orbitals (CTOs) adapted to description of CT excitations. The CTO scheme offers a simple …
The dominant molecular orbitals contributing into absorption peaks of an organic light-emitting molecule
A Allahi, MB Fathi, E Mohajerani - Journal of Physics and Chemistry of …, 2019 - Elsevier
The dominant molecular orbitals (MO) making roles in electronic transitions responsible for
optical processes in an OLED molecule are investigated. Whole molecule transition during …
optical processes in an OLED molecule are investigated. Whole molecule transition during …
[PDF][PDF] Studium reakčních profilu Diels-Alderových reakcí metodou DFT
BE Kalla - is.muni.cz
Tato diplomová práce se věnuje studiu energetických profilů Diels-Alderových reakcí
využívaných v organické syntéze při přípravě derivátů forskolinu. Forskolin je přírodní látka …
využívaných v organické syntéze při přípravě derivátů forskolinu. Forskolin je přírodní látka …