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The Journal of Chemical Physics|February 1, 2023
Spin-orbit coupling corrections for the GFN-xTB methodGautam Jha, Thomas HeineThe Journal of Chemical Physics|March 6, 2024
Tailoring photocatalytic water splitting activity of boron-thiophene polymer through pore size engineeringPreeti Bhauriyal, Thomas HeineJournal of Chemical Theory and Computation|June 23, 2022
DFTB Parameters for the Periodic Table: Part III, Spin-Orbit CouplingGautam Jha, Thomas HeineJournal of the American Chemical Society|December 1, 2018
Two-Dimensional Kagome Lattices Made of Hetero Triangulenes Are Dirac Semimetals or Single-Band SemiconductorsYu Jing, Thomas HeineAdvanced Materials (Deerfield Beach, Fla.)|June 5, 2015
Shielding nanowires and nanotubes with imogolite: a route to nanocablesAgnieszka Kuc, Thomas HeinePhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|November 13, 2009
Quantized liquid density-functional theory for hydrogen adsorption in nanoporous materialsSerguei Patchkovskii, Thomas HeineScience Advances|October 2, 2024
Prediction of metal-free Stoner and Mott-Hubbard magnetism in triangulene-based two-dimensional polymersHongde Yu, Thomas HeineChemical Science|September 22, 2023
Emerging frontiers in aromaticityMiquel Solà, Israel Fernández, Gabriel MerinoPhysical Chemistry Chemical Physics : PCCP|July 14, 2007
Evaluation of the adsorption free energy of light guest molecules in nanoporous host structuresSerguei Patchkovskii, Thomas HeineJournal of Chemical Theory and Computation|November 7, 2024
Enhancing Eyringpy: Accurate Rate Constants with Canonical Variational Transition State Theory and the Hindered Rotor ModelEugenia Dzib, Alan Quintal, Gabriel MerinoPageof 48