Characterization of dynamics and reactivities of solvated ions by ab initio simulations. - Thomas S. Hofer; Hung T. Tran; Christian F. Schwenk; Bernd M. Rode (J. Comput. Chem., 2004)

Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. - Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2005)

Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. - M. Qaiser Fatmi; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. - Viwat Vchirawongkwin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2007)

Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study. - Andreas B. Pribil; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2008)

Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. - Syed Sikander Azam; Len Herald V. Lim; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2010)

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. - Syed Tarique Moin; Thomas S. Hofer; Bernhard R. Randolf; Bernd M. Rode (J. Comput. Chem., 2011)

Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds. - Manuel Hitzenberger; Thomas S. Hofer (J. Comput. Chem., 2015)

Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations. - Peter P. Passler; Thomas S. Hofer (J. Comput. Chem., 2017)

Probing vibrational coupling via a grid-based quantum approach - an efficient strategy for accurate calculations of localized normal modes in solid-state systems. - Ulrich Kuenzer; Martin Klotz; Thomas S. Hofer (J. Comput. Chem., 2018)

Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics. - Wahyu Dita Saputri; Harno Dwi Pranowo; Manuel J. Schuler; Thomas S. Hofer (J. Comput. Chem., 2020)

Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds II: Optimized link bond parameters for density functional tight binding approaches. - Hans Georg Gallmetzer; Thomas S. Hofer (J. Comput. Chem., 2022)

Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds III: QM/MM MD simulations of solid-state systems at the example of layered carbon structures. - Felix R. S. Purtscher; Thomas S. Hofer (J. Comput. Chem., 2024)

Revealing New Insights into the Dynamics of Human Aromatase Interacting with Cytochrome P450 Reductase in a Realistic Membrane Environment. - Sana Manzoor; Thomas S. Hofer; Syed Tarique Moin (J. Chem. Inf. Model., 2025)