Personal information

Theoretical Chemistry, computational materials science, ab initio methods, hybrid QM/MM, molecular dynamics, machine-learning
Austria

Activities

Employment (1)

Universität Innsbruck: Innsbruck, AT

Employment
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Education and qualifications (7)

Universität Innsbruck: Innsbruck, AT

2011-02-28 | Habilitation in Theoretical and Computational Chemistry (Institute of General, Inorganic and Theoretical Chemistry) Education
Qualification
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Federal Ministry for Economy and Labor: Vienna, AT

2007-11-28 to present | Degree of Engineer ("Ingenieur") awarded bythe Federal Ministry of Economics and Labor
Qualification
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

University of Cambridge: Cambridge, GB

2009-10-01 to 2010-03-31 | Post-Doc research visit as Erwin Schrödinger Fellow (https://www.fwf.ac.at/forschungsradar/10.55776/J2833) (Department of Chemistry)
Qualification
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

ETH Zurich: Zurich, CH

2008-11-01 to 2009-04-30 | Post-Doc research visit as Erwin Schrödinger Fellow (https://www.fwf.ac.at/forschungsradar/10.55776/J2833) (Department of Chemistry) (Laboratory for Physical Chemistry)
Qualification
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Universität Innsbruck: Innsbruck, AT

2003-10-01 to 2006-10-12 | PhD in Chemistry (Theoretical Chemistry)
Education
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Universität Innsbruck: Innsbruck, AT

1997-10-01 to 2003-09-26 | Master in Chemistry (Theoretical Chemistry)
Education
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Competence Centre HTL Anichstrasse: Innsbruck, AT

1992 to 1997 | Secondary school with focus on electrical and mechanical engineering
Education
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Works (50 of 210)

Items per page:
Page 1 of 5

A General Strategy for Improving the Performance of PINNs--Analytical Gradients and Advanced Optimizers in the NeuralSchrödinger Framework

Artificial Intelligence Chemistry
2024 | Journal article
Contributors: Gamper, Jakob; Gallmetzer, Hans Georg; Weiss, Alexander KH; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Light-driven Hydrogen Evolution via a Novel Pincer/No Pincer Mechanism Including a Possible Concerted Proton Electron Transfer

Energy Advances
2024 | Journal article
Contributors: Viertl-Strasser, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Kopacka, Holger; Hofer, Thomas; Thompson, Mark; Mencke, Austin; Brüggeller, Peter
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Single-crystal structure and theoretical calculations of the second ternary tellurium borate Te2B2O7

Journal of Solid State Chemistry
2024 | Journal article
Contributors: Ziegler, Raimund; Purtscher, Felix RS; Hofer, Thomas S; Heymann, Gunter; Huppertz, Hubert
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite--force field development and DFTB parametrisation

Physical Chemistry Chemical Physics
2024 | Journal article
Contributors: Purtscher, Felix RS; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Accessing Position Space Wave Functions in Band Structure Calculations of Periodic System – A Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems

The Journal of Physical Chemistry Letters
2023 | Journal article
Contributors: Gamper, Jakob; Kluibenschedl, Florian; Weiss, Alexander KH; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Beyond the Status Quo: Density Functional Tight Binding and Neural Network Potentials as a Versatile Simulation Strategy to Characterize Host-Guest Interactions in Metal-and Covalent Organic Frameworks

The Journal of Physical Chemistry Letters
2023 | Journal article
Contributors: Hofer, Thomas S; Listyarini, Risnita Vicky; Hajdarevic, Emir; Maier, Lukas; Purtscher, Felix RS; Gamper, Jakob; Hanser, Friedrich
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

The Journal of Physical Chemistry B
2023 | Journal article
Contributors: Jamal, Sehrish; Naz, Zobia; Moin, Syed Tarique; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Evolving towards chemically accurate supramolecular catalyst modelling: A QM/MM/MD study on CN coupling

2023 | Journal article
Contributors: Talmazan, Radu Alexandru; Castillo, Ivan; Hofer, Thomas; Podewitz, Maren
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

First ternary tungsten tellurate (iv) WTe 2 O 7 with unique crystal structure type

Dalton Transactions
2023 | Journal article
Contributors: Ziegler, Raimund; Purtscher, Felix RS; Schwartz, Heidi A; Hofer, Thomas S; Heymann, Gunter
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

From Blue Jeans to Luminescent Materials: Designing Thioindigo-Based Red-Fluorescent Hybrid Systems

The Journal of Physical Chemistry C
2023 | Journal article
Contributors: Fischereder, Alexander; Rŏ0308dl, Markus; Suta, Markus; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

High-pressure Synthesis, Structure, IR Spectroscopy, and Theoretical Calculations of the New Silver Tetraborate Ag2B4O7 with a Unique Crystal Structure

European Journal of Inorganic Chemistry
2023 | Journal article
Contributors: Ziegler, Raimund; Purtscher, Felix RS; Hofer, Thomas S; Huppertz, Hubert
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5̆ – A Semi-empirical Molecular Dynamics Study

The Journal of Physical Chemistry B
2023 | Journal article
Contributors: Listyarini, Risnita Vicky; Gamper, Jakob; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Storage and diffusion of CO2 in covalent organic frameworks̆2014A neural network-based molecular dynamics simulation approach

Frontiers in Chemistry
2023 | Journal article
Contributors: Kriesche, Bernhard M; Kronenberg, Laura E; Purtscher, Felix RS; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Structural and computational studies on a quenchable high-temperature polymorph of magnesium tungstate (MgWO4-II)

Journal of Solid State Chemistry
2023 | Journal article
Contributors: Hildebrandt, Elias; Kahlenberg, Volker; Krüger, Hannes; Wagner, Simon; Dinu, Dennis F; Hofer, Thomas S; Tropper, Peter; Liedl, Klaus
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Structural Properties of Metal--Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach

The Journal of Physical Chemistry C
2023 | Journal article
Contributors: Purtscher, Felix RS; Christanell, Leo; Schulte, Moritz; Seiwald, Stefan; Rŏ0308dl, Markus; Ober, Isabell; Maruschka, Leah K; Khoder, Hassan; Schwartz, Heidi A; Bendeif, El-Eulmi et al.
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Terminal methylene phosphonium ions: precursors for transient monosubstituted phosphinocarbenes

Chemical Science
2023 | Journal article
Contributors: Löwe, Pawel; Wünsche, Marius A; Purtscher, Felix RS; Gamper, Jakob; Hofer, Thomas S; Wilm, Lukas FB; Röthel, Maike B; Dielmann, Fabian
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

The new non-centrosymmetric zinc borate Zn2B10O17 with a unique crystal structure

Zeitschrift für anorganische und allgemeine Chemie
2023 | Journal article
Contributors: Huppertz, Hubert; Ziegler, Raimund; Purtscher, Felix RS; Bayarjargal, Lkhamsuren; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Tuning Solid-State Switching of the First Dihydroazulene@ MOF Hybrid Materials

Chemistry of Materials
2023 | Journal article
Contributors: Kŭ0308ssner, Kira; Listyarini, Risnita Vicky; Rŏ0308dl, Markus; Olthof, Selina; Meerholz, Klaus; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Anthraquinone and its derivatives as sustainable materials for electrochemical applications--a joint experimental and theoretical investigation of the redox potential in solution

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Gallmetzer, Josef M; Kröll, Stefanie; Werner, Daniel; Wielend, Dominik; Irimia-Vladu, Mihai; Portenkirchner, Engelbert; Sariciftci, Niyazi Serdar; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Can̆2019t we negotiate the importance of electron correlation? HF vs RIMP2 in ab initio quantum mechanical charge field molecular dynamics simulations of Cu+ in pure liquid ammonia

Journal of Molecular Liquids
2022 | Journal article
Contributors: Saputri, Wahyu Dita; Pranowo, Harno Dwi; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Direct Electrochemical CO2 Capture Using Substituted Anthraquinones in Homogeneous Solutions: A Joint Experimental and Theoretical Study

The Journal of Physical Chemistry C
2022 | Journal article
Contributors: Schimanofsky, Corina; Wielend, Dominik; Krŏ0308ll, Stefanie; Lerch, Sabine; Werner, Daniel; Gallmetzer, Josef M; Mayr, Felix; Neugebauer, Helmut; Irimia-Vladu, Mihai; Portenkirchner, Engelbert et al.
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Evolving your model: A QM/MM/MD Study on CN Coupling under Confinement

2022 | Journal article
Contributors: Talmazan, Radu Alexandru; Hofer, Thomas; Castillo, Ivan; Podewitz, Maren
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

From vibrational spectroscopy and quantum tunnelling to periodic band structures--a self-supervised, all-purpose neural network approach to general quantum problems

Physical Chemistry Chemical Physics
2022 | Journal article
Contributors: Gamper, Jakob; Kluibenschedl, Florian; Weiss, Alexander KH; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@ MOF systems as Functions of Dye Substitution and the Loading Amount

Langmuir
2022 | Journal article
Contributors: Rodl, Markus; Reka, Alen; Panic, Marko; Fischereder, Alexander; Oberlechner, Marco; Mairegger, Thomas; Kopacka, Holger; Huppertz, Hubert; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Fused Bis (hemi-indigo): Broad-Range Wavelength-Independent Photoswitches

Chemistry--A European Journal
2022 | Journal article
Contributors: Berdnikova, Daria V; Kriesche, Bernhard M; Paululat, Thomas; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Insights into Proton Coupled Electron Transfer in the Field of Artificial Photosynthesis

Israel Journal of Chemistry
2022 | Journal article
Contributors: Pann, Johann; Viertl, Wolfgang; Roithmeyer, Helena; Pehn, Richard; Hofer, Thomas S; Brüggeller, Peter
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Mechanistic Insights into the Formation of 1-Alkylidene/Arylidene-1, 2, 4-triazolinium Salts: A Combined NMR/Density Functional Theory Approach

The Journal of Organic Chemistry
2022 | Journal article
Contributors: Pann, Johann; Erharter, Kevin; Langerreiter, Daniel; Partl, Gabriel; Mŭ0308ller, Thomas; Schottenberger, Herwig; Hummel, Michael; Hofer, Thomas S; Kreutz, Christoph; Fliri, Lukas
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Optical Characteristics of Spiropyran@ MOF Composites as a Function of the Metal--Organic Framework Linker Substitution

The Journal of Physical Chemistry C
2022 | Journal article
Contributors: Greussing, Victoria; Gallmetzer, Josef M; Huppertz, Hubert; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. 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

Journal of Computational Chemistry
2022 | Journal article
Contributors: Gallmetzer, Hans Georg; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

QM/MM MD operando catalysis: dynamics of CN coupling with a Cu calix [8] arene supramolecular catalyst

2022 | Journal article
Contributors: Talmazan, Radu Alexandru; Castillo, Ivan; Hofer, Thomas; Podewitz, Maren
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Solvation Structure and Ion--Solvent Hydrogen Bonding of Hydrated Fluoride, Chloride and Bromidĕ2014A Comparative QM/MM MD Simulation Study

Liquids
2022 | Journal article
Contributors: Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

The solvation structure of CO2 in dichloromethane--A comparative correlated, semi-empirical and classical MD simulation study

Journal of Molecular Liquids
2022 | Journal article
Contributors: Listyarini, Risnita Vicky; Kriesche, Bernhard M; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase

Chemical Society Reviews
2021 | Journal article
Contributors: Ozaki, Yukihiro; Beć, Krzysztof B; Morisawa, Yusuke; Yamamoto, Shigeki; Tanabe, Ichiro; Huck, Christian W; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Analysis of the ordering effects in anthraquinone thin films and its potential application for sodium ion batteries

The Journal of Physical Chemistry C
2021 | Journal article
Contributors: Werner, Daniel; Apaydin, Dogukan H; Wielend, Dominik; Geistlinger, Katharina; Saputri, Wahyu D; Griesser, Ulrich J; Draz̆030cevic̆0301, Emil; Hofer, Thomas S; Portenkirchner, Engelbert
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Balancing the structural, vibrational and dielectric properties of an advanced flexible water model

Chemical Physics Letters
2021 | Journal article
Contributors: Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Cover Feature: N, N-Dimethoxyimidazolium Derivatives as Ion Pair Constituents of Energetic Redox Couples: Model Studies by Thermal Analysis and Crystallography (Z. Anorg. Allg. Chem. 4/2021)

Zeitschrift für anorganische und allgemeine Chemie
2021 | Journal article
Contributors: Fliri, Lukas; Gelbrich, Thomas; Griesser, Ulrich J; Partl, Gabriel; Purtscher, Felix RS; Neuner, Sandro; Erharter, Kevin; Wurst, Klaus; Kahlenberg, Volker; Braun, Doris E et al.
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Development of density-functional tight-binding parameters for the molecular dynamics simulation of zirconia, yttria, and yttria-stabilized zirconia

ACS omega
2021 | Journal article
Contributors: Hutama, Aulia Sukma; Marlina, Lala Adetia; Chou, Chien-Pin; Irle, Stephan; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Exploring interfacial dynamics in homodimeric S-ribosylhomocysteine lyase (LuxS) from Vibrio cholerae through molecular dynamics simulations

RSC advances
2021 | Journal article
Contributors: Bux, Khair; Hofer, Thomas S; Moin, Syed Tarique
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Introduction to quantum vibrational spectroscopy

Near-Infrared Spectroscopy: Theory, Spectral Analysis, Instrumentation, and Applications
2021 | Journal article
Contributors: Beć, Krzysztof B; Grabska, Justyna; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

N, N-Dimethoxyimidazolium Derivatives as Ion Pair Constituents of Energetic Redox Couples: Model Studies by Thermal Analysis and Crystallography

Zeitschrift für anorganische und allgemeine Chemie
2021 | Journal article
Contributors: Fliri, Lukas; Gelbrich, Thomas; Griesser, Ulrich J; Partl, Gabriel; Purtscher, Felix RS; Neuner, Sandro; Erharter, Kevin; Wurst, Klaus; Kahlenberg, Volker; Braun, Doris E et al.
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Overview of application of NIR spectroscopy to physical chemistry

Near-Infrared Spectroscopy: Theory, Spectral Analysis, Instrumentation, and Applications
2021 | Journal article
Contributors: Czarnecki, Mirosław A; Beć, Krzysztof B; Grabska, Justyna; Hofer, Thomas S; Ozaki, Yukihiro
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Paving the Way to the First Functional Fulgide@ MOF Hybrid Materials

Chemistry of Materials
2021 | Journal article
Contributors: Eichler, Clemens; Razkova, Anna; Mŭ0308ller, Florian; Kopacka, Holger; Huppertz, Hubert; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Solvent influence on the presence of axial ligand coordination: A QMCF-MD study of the structural and dynamical properties of Pd (II) and Pd (II) tetra-ammine in aqueous solution

Journal of Molecular Liquids
2021 | Journal article
Contributors: Saleh, Muhammad; Zam, Zulkifli Zam; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Structural, dynamical, and photochemical properties of ortho-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation

RSC advances
2021 | Journal article
Contributors: Rödl, Markus; Kerschbaumer, Samuel; Kopacka, Holger; Blaser, Laura; Purtscher, Felix RS; Huppertz, Hubert; Hofer, Thomas S; Schwartz, Heidi A
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Theoretical insight on the solvation properties of Zn2+ in pure liquid ammonia: A quantum mechanical molecular charges field molecular dynamics (QMCF-MD) study

Journal of Molecular Liquids
2021 | Journal article
Contributors: Saleh, Muhammad; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure, dynamics and thermodynamics of solvation

Journal of Molecular Liquids
2020 | Journal article
Contributors: Prasetyo, Niko; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails

Journal of Chemical Theory and Computation
2020 | Journal article
Contributors: Spinn, Alexander; Handle, Philip H; Kraml, Johannes; Hofer, Thomas S; Liedl, Klaus R
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

Journal of Molecular Liquids
2020 | Journal article
Contributors: Saputri, Wahyu Dita; Sulaiman, Salsabila Syani; Sari, Fauzi Ristika; Sudiono, Sri; Pranowo, Harno Dwi; Saleh, Muhammad; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Cu2+ in liquid ammoniă2014The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

Journal of Computational Chemistry
2020 | Journal article
Contributors: Saputri, Wahyu Dita; Pranowo, Harno Dwi; Schuler, Manuel J; Hofer, Thomas S
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer

Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds--electrical-and mechanical anharmonicity via a combined DFT/Numerov approach

Physical Chemistry Chemical Physics
2020 | Journal article
Contributors: Schuler, Manuel J; Hofer, Thomas S; Morisawa, Yusuke; Futami, Yoshisuke; Huck, Christian W; Ozaki, Yukihiro
Source: Self-asserted source
assoc. Prof. Dr. Thomas S. Hofer
Items per page:
Page 1 of 5

Peer review (19 reviews for 14 publications/grants)

Review activity for Chemical physics letters (1)
Review activity for ChemPhysChem. (1)
Review activity for Inorganic chemistry. (1)
Review activity for Journal of chemical education. (1)
Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of chemical theory and computation : (3)
Review activity for Journal of molecular liquids. (1)
Review activity for Journal of physical chemistry. (2)
Review activity for Journal of the American Chemical Society. (1)
Review activity for Langmuir : (1)
Review activity for Monatshefte für Chemie. (1)
Review activity for Nature communications (1)
Review activity for The journal of physical chemistry. (2)
Review activity for The journal of physical chemistry. (2)