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ORCIDThomas S. Hofer
Person information
- affiliation: University of Innsbruck, Austria
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2020 – today
- 2024
[j14]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): 2186-2197 (2024)- 2022
- [j13]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): 746-756 (2022) - 2020
- [j12]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): 2168-2176 (2020)
2010 – 2019
- 2018
- [j11]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): 2196-2209 (2018) - 2017
- [j10]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): 265-275 (2017) - 2015
- [j9]Manuel Hitzenberger, Thomas S. Hofer:
Probing the range of applicability of structure- and energy-adjusted QM/MM link bonds. J. Comput. Chem. 36(26): 1929-1939 (2015) - 2011
- [j8]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): 886-892 (2011) - 2010
- [j7]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): 278-285 (2010)
2000 – 2009
- 2008
- [j6]Andreas B. Pribil, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study. J. Comput. Chem. 29(14): 2330-2334 (2008) - 2007
- [j5]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): 1006-1016 (2007) - [j4]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): 1057-1067 (2007) - [j3]M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. J. Comput. Chem. 28(10): 1704-1710 (2007) - 2005
- [j2]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): 949-956 (2005) - 2004
- [j1]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): 211-217 (2004)
Coauthor Index
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