Results 41 to 50 of about 205,731 (294)
Ab InitioCalculation of the Hoyle State
Physical Review Letters, 2011 4 pp, 3 eps figs, version accepted for publication in Physical Review ...
Evgeny Epelbaum +3 more
openaire +5 more sources
Topological Semimetals Studied by Ab Initio Calculations [PDF]
Journal of the Physical Society of Japan, 2018 11 pages, 11 figures, to appear in J. Phys.
Hirayama, Motoaki +2 more
openaire +2 more sources
Photoswitchable Conductive Metal–Organic Frameworks
Advanced Functional Materials, EarlyView.A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu +5 more
wiley +1 more source
Frontiers in Chemistry, 2019 We theoretically investigate graphene layers, proposing them as membranes of subnanometer size suitable for CH4/N2 separation and gas uptake. The observed potential energy surfaces, representing the intermolecular interactions within the CH4/N2 gaseous ...
Jelle Vekeman +8 more
doaj +1 more source
Physical Review Research, 2021 Average atom (AA) models allow one to efficiently compute electronic and optical properties of materials over a wide range of conditions and are often employed to interpret experimental data.
G. Massacrier +4 more
doaj +1 more source
Unraveling the dominant phonon scattering mechanism in thermoelectric compound ZrNiSn
, 2016 Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab-initio thermal conductivity calculations we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr antisites, are the ...
Carrete, Jesús +2 more
core +1 more source
Ground-state and single-particle energies of nuclei around ^{16}O, ^{40}Ca, and ^{56}Ni from realistic nucleon-nucleon forces [PDF]
, 2009 We perform ab initio calculations for nuclei around ^{16}O, ^{40}Ca, and ^{56}Ni using realistic nucleon-nucleon forces. In particular, ^{56}Ni is computed as the heaviest nucleus in this kind of ab initio calculation.
Fujii, S., Okamoto, R., Suzuki, K.
core +3 more sources
Advanced Functional Materials, EarlyView.This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous
Mingfeng Xu +5 more
wiley +1 more source
Ab initio Vibration-Rotation Spectroscopy
CHIMIA, 2004 This review surveys recent theoretical work from our group in the area of vibration-rotation spectroscopy. It addresses the computation of anharmonic force fields and spectroscopic constants in the context of rovibrational perturbation theory as
Walter Thiel
doaj +1 more source
Beta Decay in Medium-Mass Nuclei with the In-Medium Similarity Renormalization Group
Particles, 2021 We review the status of ab initio calculations of allowed beta decays (both Fermi and Gamow–Teller), within the framework of the valence-space in-medium similarity renormalization group approach.
Steven Ragnar Stroberg
doaj +1 more source