Thomas S. Hofer

Publication Activity (10 Years)

Years Active: 2004-2024
Publications (10 Years): 5

Top Topics

Energy Consumption

Scientific Data

Molecular Dynamics Simulations

Top Venues

J. Comput. Chem.

Publications

Felix R. S. Purtscher, Thomas S. Hofer
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. 45 (26, October) (2024)
Hans Georg Gallmetzer, Thomas S. Hofer
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. 43 (11) (2022)
Wahyu Dita Saputri, Harno Dwi Pranowo, Manuel J. Schuler, Thomas S. Hofer
Cu2+ in liquid ammonia - The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics. J. Comput. Chem. 41 (25) (2020)
Ulrich Kuenzer, Martin Klotz, Thomas S. Hofer
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. 39 (26) (2018)
Peter P. Passler, Thomas S. Hofer
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. 38 (5) (2017)
Manuel Hitzenberger, Thomas S. Hofer
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds. J. Comput. Chem. 36 (26) (2015)
Syed Tarique Moin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. J. Comput. Chem. 32 (5) (2011)
Syed Sikander Azam, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J. Comput. Chem. 31 (2) (2010)
Andreas B. Pribil, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
QMCF MD study. J. Comput. Chem. 29 (14) (2008)
M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
ion in aqueous solution. J. Comput. Chem. 28 (10) (2007)
Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. J. Comput. Chem. 28 (6) (2007)
Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. J. Comput. Chem. 28 (6) (2007)
Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode
Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. J. Comput. Chem. 26 (9) (2005)
Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd M. Rode
Characterization of dynamics and reactivities of solvated ions by ab initio simulations. J. Comput. Chem. 25 (2) (2004)