Journal of Chemical Physics
Journal Abbreviation: J CHEM PHYS
ISSN: 0021-9606
eISSN: 1089-7690
Publisher: AIP Publishing
Publications (239)
CP2K: An electronic structure and molecular dynamics software package -Quickstep: Efficient and accurate electronic structure calculations (2020)
Kühne TD, Iannuzzi M, Del Ben M, Rybkin VV, Seewald P, Stein F, Laino T, et al.
Journal article, Review article
Band positions of anatase (001) and (101) surfaces in contact with water from density functional theory (2020)
Geiger J, Sprik M, May MM
Journal article
Analytic energy gradients for the exact exchange Kohn-Sham method (2020)
Thierbach A, Görling A
Journal article
Norbornadiene photoswitches anchored to well-defined oxide surfaces: From ultrahigh vacuum into the liquid and the electrochemical environment (2020)
Bertram M, Waidhas F, Jevric M, Fromm L, Schuschke C, Kastenmeier M, Görling A, et al.
Journal article
Publisher's Note: On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy (Journal of Chemical Physics (2019) 151 (161102) DOI: 10.1063/1.5126393) (2019)
Tran F, Doumont J, Blaha P, Marques MAL, Botti S, Bartok AP
Journal article, Erratum
Photophysical and electronic properties of bismuth-perovskite shelled lead sulfide quantum dots (2019)
Abdu-Aguye M, Bederak D, Kahmann S, Killilea NA, Sytnyk M, Heiß W, Loi MA
Journal article
Charge transfer and spillover phenomena in ceria-supported iridium catalysts: A model study (2019)
Lykhach Y, Kubát J, Neitzel A, Tsud N, Vorokhta M, Skála T, Dvořák F, et al.
Journal article
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy (2019)
Tran F, Doumont J, Blaha P, Marques MAL, Botti S, Bartok AP
Journal article
Evidence of polyamorphic transitions during densified SiO2 glass annealing (2019)
Cornet A, Martinet C, Martinez V, de Ligny D
Journal article
Robust and accurate hybrid random-phase-approximation methods (2019)
Thierbach A, Schmidtel D, Görling A
Journal article