Journal of Chemical Physics

Journal Abbreviation: J CHEM PHYS
ISSN: 0021-9606
eISSN: 1089-7690
Publisher: AIP Publishing

Publications (239)

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Unpublished / Preprint

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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