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Journal of Computational Chemistry|April 27, 2022
Data-driven and constrained optimization of semi-local exchange and nonlocal correlation functionals for materials and surface chemistryKai Trepte, Johannes VossJournal of Computational Chemistry|August 18, 2021
MCML: Combining physical constraints with experimental data for a multi-purpose meta-generalized gradient approximationKristopher Brown, Yasheng Maimaiti, Kai Trepte, et al.Journal of Computational Chemistry|January 28, 2021
porE: A code for deterministic and systematic analyses of porositiesKai Trepte, Sebastian SchwalbeThe Journal of Chemical Physics|November 8, 2022
How good are recent density functionals for ground and excited states of one-electron systems?Sebastian Schwalbe, Kai Trepte, Susi LehtolaPhysical Chemistry Chemical Physics : PCCP|June 13, 2015
Electronic and magnetic properties of DUT-8(Ni)Kai Trepte, Sebastian Schwalbe, Gotthard SeifertPhysical Chemistry Chemical Physics : PCCP|December 15, 2015
Correction: Electronic and magnetic properties of DUT-8(Ni)Kai Trepte, Sebastian Schwalbe, Gotthard SeifertJournal of Computational Chemistry|April 26, 2024
Machine learning for accuracy in density functional approximationsJohannes VossPhysical Chemistry Chemical Physics : PCCP|March 1, 2016
Screening for high-spin metal organic frameworks (MOFs): density functional theory study on DUT-8(M1,M2) (with Mi = V,…,Cu)Sebastian Schwalbe, Kai Trepte, Gotthard Seifert, et al.The Journal of Chemical Physics|June 6, 2008
Gamma-point lattice free energy estimates from O1 force calculationsJohannes Voss, Tejs VeggeJournal of Chemical Theory and Computation|August 9, 2024
Density Functional Tight-Binding Models for Band Structures of Transition-Metal Alloys and Surfaces across the d-BlockFilippo Balzaretti, Johannes VossPageof 5