Thomas S. Hofer

15 papers Journal 15

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Revealing New Insights into the Dynamics of Human Aromatase Interacting with Cytochrome P450 Reductase in a Realistic Membrane Environment. J. Chem. Inf. Model. Sana Manzoor, Thomas S. Hofer, Syed Tarique Moin
2024	J	`jnl`	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. J. Comput. Chem. Felix R. S. Purtscher, Thomas S. Hofer
2022	J	`jnl`	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. J. Comput. Chem. Hans Georg Gallmetzer, Thomas S. Hofer
2020	J	`jnl`	Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics. J. Comput. Chem. Wahyu Dita Saputri, Harno Dwi Pranowo, Manuel J. Schuler, Thomas S. Hofer
2018	J	`jnl`	Probing vibrational coupling via a grid-based quantum approach - an efficient strategy for accurate calculations of localized normal modes in solid-state systems. J. Comput. Chem. Ulrich Kuenzer, Martin Klotz, Thomas S. Hofer
2017	J	`jnl`	Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations. J. Comput. Chem. Peter P. Passler, Thomas S. Hofer
2015	J	`jnl`	Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds. J. Comput. Chem. Manuel Hitzenberger, Thomas S. Hofer
2011	J	`jnl`	Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. J. Comput. Chem. Syed Tarique Moin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2010	J	`jnl`	Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J. Comput. Chem. Syed Sikander Azam, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2008	J	`jnl`	Structure and dynamics of phosphate ion in aqueous solution: An J. Comput. Chem. Andreas B. Pribil, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2007	J	`jnl`	Quantum mechanical charge field molecular dynamics simulation of the TiO J. Comput. Chem. M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2007	J	`jnl`	Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. J. Comput. Chem. Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2007	J	`jnl`	Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. J. Comput. Chem. Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2005	J	`jnl`	Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. J. Comput. Chem. Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
2004	J	`jnl`	Characterization of dynamics and reactivities of solvated ions by ab initio simulations. J. Comput. Chem. Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd M. Rode