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The Journal of Chemical Physics|December 3, 2024
Combining real-space and local range separation-The MH24 locally range-separated local hybrid functionalToni M MaierJournal of Computational Chemistry|August 28, 2023
Toward a correct treatment of core properties with local hybrid functionalsMatthias Haasler, Toni M Maier, Martin KauppThe Journal of Chemical Physics|June 8, 2020
Relativistic local hybrid functionals and their impact on 1s core orbital energiesToni M Maier, Yasuhiro Ikabata, Hiromi NakaiThe Journal of Chemical Physics|July 9, 2021
Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy densityToni M Maier, Yasuhiro Ikabata, Hiromi NakaiJournal of Chemical Theory and Computation|November 18, 2015
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional TheoryToni M Maier, Hilke Bahmann, Martin KauppThe Journal of Chemical Physics|November 10, 2019
Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theoryToni M Maier, Yasuhiro Ikabata, Hiromi NakaiJournal of Chemical Theory and Computation|August 13, 2019
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres MethodToni M Maier, Yasuhiro Ikabata, Hiromi NakaiJournal of Chemical Theory and Computation|October 10, 2018
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation FunctionalsCaspar J Schattenberg, Toni M Maier, Martin KauppPhysical Chemistry Chemical Physics : PCCP|April 16, 2025
The density-based many-body expansion for poly-peptides and proteinsJohannes R Vornweg, Toni M Maier, Christoph R JacobJournal of Chemical Theory and Computation|September 2, 2017
Development of a TDDFT-Based Protocol with Local Hybrid Functionals for the Screening of Potential Singlet Fission ChromophoresRobin Grotjahn, Toni M Maier, Josef Michl, et al.Pageof 2