Publications

Publikationen 2024

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Fidler, Lilli-Ruth; Posch, Paul; Klocker, Johannes; Hofer, Thomas S.; Loerting, Thomas (2024): The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates.
    In: The Journal of Chemical Physics 160/19, No. 194504. (DOI) (Weblink)

  • Gallmetzer, Josef M.; Gamper, Jakob; Purtscher, Felix RS; Hofer, Thomas S (2024): Modelling bulk and surface characteristics of cubic CeO2, Gd2O3, and gadolinium-doped ceria using a partial charge framework.
    In: Physical Chemistry Chemical Physics 26/18, S. 13814 - 13825. (DOI) (Weblink)

  • Gamper, Jakob; Gallmetzer, Hans Georg; Weiss, Alexander K.H.; Hofer, Thomas S (2024): A general strategy for improving the performance of PINNs -- Analytical gradients and advanced optimizers in the NeuralSchrödinger framework.
    In: Artificial Intelligence Chemistry 2/1, S. 100047. (DOI) (Weblink)

  • Hladik, Michael; Penz, Armin; Purtscher, Felix R.; Hofer, Thomas S.; Heymann, Gunter; Weil, Matthias (2024 online first): High-pressure synthesis and crystal structure analysis of PbTeO4, a UV transparent material.
    In: Dalton Transactions. (DOI) (Weblink)

  • Kahlenberg, V; Krüger, H; Garber, S; Krüger, B; Libowitzky, E; Kröll, S; Hofer, TS; Gallmetzer, JM; Purtscher, FRS (2024): K0.72Na1.71Ca5.79Si6O19 – the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclo­silicates.
    In: Acta Crystallographica. Section B: Structural Science 8/5, No. B80. (DOI) (Weblink)

  • Liebl, Sebastian; Gallmetzer, Josef M.; Werner, Daniel; Apaydin, Dogukan H.; Hofer, Thomas; Portenkirchner, Engelbert (2024): Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study.
    In: ACS Omega 9/6, S. 6642 - 6657. (DOI) (Weblink)

  • Listyarini, Risnita Vicky; Kriesche, Bernhard; Hofer Thomas S (2024): Characterization of the Coordination and Solvation Dynamics of Solvated Systems─Implications for the Analysis of Molecular Interactions in Solutions and Pure H2O.
    In: Journal of Chemical Theory and Computation 20/8, S. 3028 - 3045. (DOI) (Weblink)

  • Mohammadi, Asghar; Hejny, Clivia; Kahlenberg, Volker; Gallmetzer, Josef M.; Purtscher, Felix R.; Hofer, Thomas S.; Heggen, Marc; Bekheet, Maged F.; Penner, Simona (2024): Copper-perovskite interfacial engineering to boost deNOx activity.
    In: CHEMICAL ENGINEERING JOURNAL 498, No. 155425. (DOI) (Weblink)

  • Purtscher, Felix R.; Hofer, Thomas S (2024): Towards hybrid quantum mechanical/molecular mechanical simulations of Li and Na intercalation in graphite – force field development and DFTB parametrisation.
    In: Physical Chemistry Chemical Physics 26/3, S. 1729 - 1740. (DOI) (Weblink)

  • Purtscher, Felix R.; Schuler, Manuel J.; Hofer, Thomas (2024): Sculpting the Unseen: Exploring Quantum Mechanics Using 3D-Printed Potential Surfaces and Wave Functions.
    In: Journal of Chemical Education 101/8, S. 3531 - 3538. (DOI) (Weblink)

  • Purtscher, Felix RS; Hofer, Thomas S (2024): 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.
    In: Journal of Computational Chemistry 45/26, S. 2186 - 2197. (DOI) (Weblink)

  • Reisinger, David; Sietmann, Alexander; Das, Ankita; Plutzar, Sarah; Korotkov, Roman; Rossegger, Elisabeth; Walluch, Matthias; Holler-Stangl, Stefan; Hofer, Thomas S.; Dielmann, Fabian; Glorius, Frank; Schlögl, Sandra (early view): Light-Driven, Reversible Spatiotemporal Control of Dynamic Covalent Polymers.
    In: Advanced Materials, No. 2411307. (DOI) (Weblink)

  • Roth, Elisa; Listyarini, Risnita V.; Hofer, Thomas S.; Cziferszky, Monika (2024): Host–Guest Interactions of Ruthenium(II) Arene Complexes with Cucurbit[7/8]uril.
    In: Inorganic Chemistry 63/30, S. 14021 - 14031. (DOI) (Weblink)

  • Saleh, Muhammad; Hi Djumat, Hariman; Wija, Karna; Hofer, Thomas S (2024): Toward Advanced QM/MM MD Simulations of Solid–Liquid Interfaces–Adsorption and Proton Transfer of Multilayer Water on R-TiO2(001).
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 128/23, S. 9766 - 9775. (DOI) (Weblink)

  • Schwartz, Heidi A.; Atar, Murat; Spilles, Matthias; Fill, Michael; Ott, Manuel; Purtscher, Felix R.S.; Gallmetzer, Josef M.; Öcal, Baris; Olthof, Selina; Griesbeck, Axel; Meerholz, Klaus; Hofer, Thomas S.; Ruschewitz, U. (2024): Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks.
    In: Journal of Materials Chemistry C 12/24, S. 8759 - 8776. (DOI) (Weblink)

  • Viertl-Strasser, Wolfgang; Pann, Johann; Roithmeyer, Helena; Kopacka, Holger; Hofer, Thomas; Thompson, Mark; Mencke, Austin; Brüggeller, Peter (2024): Light-driven Hydrogen Evolution via a Novel Pincer/No Pincer Mechanism Including a Possible Concerted Proton Electron Transfer.
    In: Energy Advances 3/1, S. 149 - 162. (DOI) (Weblink)

  • Wolfschwenger, Manuel; Jaufenthaler, Aaron; Hanser, Friedrich; Gamper, Jakob; Hofer, Thomas S.; Baumgarten, Daniel (2024): Molecular dynamics modelling of interacting magnetic nanoparticles for investigating equilibrium and dynamic ensemble properties.
    In: Applied Mathematical Modelling 136, Nr. 115624. (DOI) (Weblink)

  • Zell, Lukas; Hofer, Thomas S.; Schubert, Mario; Popoff, Alexander; Höll, Anna; Marschhofer, Moritz; Huber-Cantonati, Petra; Temml, Veronika; Schuster, Daniela (2024): Impact of 2-hydroxypropyl-β-cyclodextrin inclusion complex formation on dopamine receptor-ligand interaction – A case study.
    In: Biochemical Pharmacology 226, S. 116340. (DOI) (Weblink)

  • Ziegler, Raimund; Purtscher, Felix R.S.; Hofer, Thomas S.; Heymann, Gunter; Huppertz, Hubert (2024): Single-crystal structure and theoretical calculations of the second ternary tellurium borate Te2B2O7.
    In: Journal Of Solid State Chemistry 330, No. 124458. (DOI) (Weblink)

Sonstige Publikationen

elektronische Publikation (Preprint)
  • Talmazan, Radu A.; Gamper, Jakob; Castillo, Ivan; Hofer, Thomas S (2024): From Data to Chemistry: Revealing Causality and Reaction Coordinates through Interpretable Machine Learning in Supramolecular Transition Metal Catalysis. (DOI) (Weblink)

Forschungsdaten

  • Gamper, J.; Gallmetzer, J. M.; Weiss, A. K. H.; Hofer, T. S. (2024): PQ: An Open-Source Platform for Advanced Molecular Dynamics Simulations (Software). Version 0.5.0. In: Zenodo. (DOI) (Weblink)

  • Gamper, J.; Gallmetzer, J. M.; Weiss, A. K. H.; Hofer, T. S. (2024): PQAnalysis (Software). Version 1.2.1. In: Zenodo. (DOI) (Weblink)

Publikationen 2023

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Fischereder, Alexander; Rödl, Markus; Suta, Markus; Hofer, Thomas S; Schwartz, Heidi A (2023): From Blue Jeans to Luminescent Materials: Designing Thioindigo-Based Red-Fluorescent Hybrid Systems.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 127/31, S. 15657 - 15668. (Volltext) (DOI) (Weblink)

  • Gamper, Jakob; Kluibenschedl, Florian; Weiss, Alexander K.H.; Hofer, Thomas (2023): Accessing Position Space Wave Functions in Band Structure Calculations of Periodic Systems─A Generalized, Adapted Numerov Implementation for One-, Two-, and Three-Dimensional Quantum Problems.
    In: Journal of the American Chemical Society 14/33, S. 7395 - 7403. (Volltext) (DOI) (Weblink)

  • Hildebrandt, Elias; Kahlenberg, Volker; Krüger, Hannes; Wagner, Simon; Dinu, Dennis F; Hofer, Thomas S; Liedl, Klaus (2023): Structural and computational studies on a quenchable high-temperature polymorph of magnesium tungstate (MgWO4-II).
    In: Journal Of Solid State Chemistry 327, No. 124269. (DOI) (Weblink)

  • Hofer, Thomas S.; Listyarini, Risnita Vicky; Hajdarevic, Emir; Maier, Lukas; Purtscher, Felix R.S.; Gamper, Jakob; Hanser, Friedrich (2023): 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.
    In: Journal of Physical Chemistry Letters 14/26, S. 6018 - 6027. (DOI) (Weblink)

  • Jamal, Sehrish; Naz, Zobia; Moin, Syed Tarique; Hofer, Thomas S (2023): Deciphering Structural and Dynamical Properties of Hydrated Cobalt Porphyrins via Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 127/22, S. 5072 - 5083. (Volltext) (DOI) (Weblink)

  • Kriesche, Bernhard M.; Kronenberg, Laura E.; Purtscher, Felix RS.; Hofer, Thomas S (2023): Storage and diffusion of CO2 in covalent organic frameworks—A neural network-based molecular dynamics simulation approach.
    In: Frontiers in Chemistry 11, Nr. 1100210. (DOI) (Weblink)

  • Küssner, Kira; Listyarini, Risnita V.; Rödl, Markus; Olthof, Selina; Meerholz, Klaus; Hofer, Thomas S.; Schwartz, Heidi A (2023): Tuning Solid-State Switching of the First Dihydroazulene@MOF Hybrid Materials.
    In: Chemistry Of Materials 35/17, S. 6953 - 6965. (Volltext) (DOI) (Weblink)

  • Listyarini, Risnita Vicky; Gamper, Jakob; Hofer, Thomas S (2023): Storage and Diffusion of Carbon Dioxide in the Metal Organic Framework MOF-5─A Semi-empirical Molecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 127/43, S. 9378 - 9389. (DOI) (Weblink)

  • Loewe, Pawel; Wuensche, Marius A.; Purtscher, Felix R.S.; Gamper, J.; Hofer, Thomas S.; Wilm, Lukas F.B.; Roethel, M.; Dielmann, Fabian (2023): Terminal methylene phosphonium ions: precursors for transient monosubstituted phosphinocarbenes.
    In: Chemical Science 14/29, S. 7928 - 7935. (DOI) (Weblink)

  • Purtscher, Felix R. S.; Christanell, Leo; Schulte, Moritz; Seiwald, Stefan; Rödl, Markus; Ober, Isabell; Maruschka, Leah K.; Khoder, Hassan; Schwartz, Heidi A.; Bendeif, El-Eulmi; Hofer, Thomas S (2023): Structural Properties of Metal–Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 127/3, S. 1560 - 1575. (DOI) (Weblink)

  • Ziegler, Raimund; Purtscher, Felix R.S.; Bayarjargal, Lkhamsuren; Hofer, Thomas S.; Huppertz, Hubert (2023): The new non-centrosymmetric zinc borate Zn2B10O17 with a unique crystal structure. Dedicated to Professor Michael Ruck on the occasion of his 60th birthday.
    In: Zeitschrift für Anorganische und Allgemeine Chemie 649/15, No. e202300093. (Volltext) (DOI) (Weblink)

  • Ziegler, Raimund; Purtscher, Felix R.S.; Hofer, Thomas; Huppertz, Hubert (2023): High-pressure Synthesis, Structure, IR Spectroscopy, and Theoretical Calculations of the New Silver Tetraborate Ag2B4O7 with a Unique Crystal Structure.
    In: European Journal of Inorganic Chemistry 26/21, No. e202300120.. (Volltext) (DOI) (Weblink)

  • Ziegler, Raimund; Purtscher, Felix RS.; Schwartz, Heidi A.; Hofer, Thomas S.; Heymann, Gunter (2023): First ternary tungsten tellurate(IV) WTe2O7 with unique crystal structure type.
    In: Dalton Transactions 52/8, S. 2243 - 2254. (Volltext) (DOI) (Weblink)

Publikationen 2022

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Berdnikova, Daria V.; Kriesche, Bernhard M.; Paululat, Thomas; Hofer, Thomas S. (2022): Fused Bis(hemi-indigo): Broad-Range Wavelength-Independent Photoswitches.
    In: Chemistry - A European Journal 28/71, No. e202202752. (DOI) (Weblink)

  • Gallmetzer, Hans Georg; Hofer S. Thomas (2022): 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.
    In: Journal of Computational Chemistry 43/11, S. 746 - 756. (DOI) (Weblink)

  • Gallmetzer, Hans Georg; Hofer, Thomas S (2022): 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.
    In: Journal of Computational Chemistry 43/11, S. 746 - 756. (Volltext) (DOI) (Weblink)

  • Gallmetzer, Josef Maria; Kröll, Stefanie; Werner, Daniel; Wielend, Dominik; Irimia-Vladu, Mihai; Portenkirchner, Engelbert; Sariciftci, Niyazi Serdar; Hofer, Thomas S (2022): Anthraquinone and its Derivatives as Sustainable Materials for Electrochemical Applications–a Joint Experimental and Theoretical Investigation of the Redox Potential in Solution.
    In: Physical Chemistry Chemical Physics 24/6, S. 16207 - 16219. (DOI) (Weblink)

  • Gamper, J.; Kluibenschedl, F.; Weiss, A.K.H.; Hofer, T.S. (2022): From vibrational spectroscopy and quantum tunnelling to periodic band structures - a self-supervised, all-purpose neural network approach to general quantum problems.
    In: Physical Chemistry Chemical Physics 24/41, S. 25191 - 25202. (Volltext) (DOI) (Weblink)

  • Greussing, Victoria; Gallmetzer, Josef M.; Huppertz, Hubert; Hofer, Thomas S.; Schwartz, Heidi A (2022): Optical Characteristics of Spiropyran@ MOF Composites as a Function of the Metal–Organic Framework Linker Substitution.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 126/26, S. 10923 - 10931. (Volltext) (DOI) (Weblink)

  • Hofer, Thomas S. (2022): Solvation Structure and Ion–Solvent Hydrogen Bonding of Hydrated Fluoride, Chloride and Bromide — A Comparative QM/MM MD Simulation Study.
    In: Liquids 2/4, S. 445 - 464. (DOI) (Weblink)

  • Listyarini, Risnita Vicky; Kriesche, Bernhard M.; Hofer, Thomas S (2022): The solvation structure of CO2 in dichloromethane – A comparative correlated, semi-empirical and classical MD simulation study.
    In: Journal of Molecular Liquids 363, No. 119840. (Volltext) (DOI) (Weblink)

  • Pann, Johann; Erharter, Kevin; Langerreiter, Daniel; Partl, Gabriel; Müller, Thomas; Schottenberger, Herwig; Hummel, Michael; Hofer, Thomas S.; Kreutz, Christoph; Fliri, Lukas (2022): Mechanistic Insights into the Formation of 1-Alkylidene/Arylidene-1,2,4-triazolinium Salts: A Combined NMR/Density Functional Theory Approach.
    In: Journal of Organic Chemistry 87/2, S. 1019 - 1031. (DOI) (Weblink)

  • Rödl, Markus; Reka, Alen; Panic, Marko; Fischereder, Alexander; Oberlechner, Marco; Mairegger, Thomas; Kopacka, Holger; Huppertz, Hubert; Hofer, Thomas S.; Schwartz, Heidi A. (2022): Fundamental Study of the Optical and Vibrational Properties of Fx-AZB@MOF systems as Functions of Dye Substitution and the Loading Amount.
    In: Langmuir 38/14, S. 4295 - 4309. (Volltext) (DOI) (Weblink)

  • Saputri, Wahyu Dita; Dwi Pranowo, Harno; Hofer, Thomas S. (2022): Can’t 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.
    In: Journal of Molecular Liquids 347, Nr. 118286. (Volltext) (DOI) (Weblink)

  • Schimanofsky, Corina; Wielend, Dominik; Kröll, Stefanie; Lerch, Sabine; Werner, Daniel; Gallmetzer, Josef M.; Mayr, Felix; Neugebauer, Helmut; Irimia-Vladu, Mihai; Portenkirchner, Engelbert; Hofer, Thomas S.; Serdar Sariciftci, Niyazi (2022): Direct Electrochemical CO2 Capture Using Substituted Anthraquinones in Homogeneous Solutions: A Joint Experimental and Theoretical Study.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 126/33, S. 14138 - 14154. (DOI) (Weblink)

Zeitschriftenaufsatz (Review)
  • Pann, Johann; Viertl, Wolfgang; Roithmeyer, Helena; Pehn, Richard; Hofer, Thomas S.; Brüggeller, Peter (2022): Insights into Proton Coupled Electron Transfer in the Field of Artificial Photosynthesis.
    In: Israel Journal of Chemistry 62/5-6, Nr. e202100035. (DOI) (Weblink)

Publikationen 2021

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bux, Khair; Hofer, Thomas S.; Moin, Syed Tarique (2021): Exploring interfacial dynamics in homodimeric S-ribosylhomocysteine lyase (LuxS) from Vibrio cholerae through molecular dynamics simulations.
    In: Rsc Advances 11/3, S. 1700 - 1714. (DOI) (Weblink)

  • Eichler, Clemens; Razkova, Anna; Müller, Florian; Kopacka, Holger; Huppertz, Hubert; Hofer, Thomas S.; Schwartz, Heidi A. (2021): Paving the Way to the First Functional Fulgide@MOF Hybrid Materials.
    In: Chemistry Of Materials 33/10, S. 3757 - 3766. (DOI) (Weblink)

  • Fliri, Lukas; Gelbrich, Thomas; Griesser, Ulrich; Partl, Gabriel; Purtscher, Felix; Neuner, Sandro; Erharter, Kevin; Wurst, Klaus; Kahlenberg, Volker; Braun, Doris; Hofer, Thomas; Rössler, Albert; Schottenberger, Herwig (2021): N,N‐Dimethoxyimidazolium Derivatives as Ion Pair Constituents of Energetic Redox Couples: Model Studies by Thermal Analysis and Crystallography.
    In: Zeitschrift für Anorganische und Allgemeine Chemie 647/4, S. 365 - 376. (DOI) (Weblink)

  • Hofer, Thomas S. (2021): Balancing the structural, vibrational and dielectric properties of an advanced flexible water model.
    In: Chemical Physics Letters 762, No. 138172. (DOI) (Weblink)

  • Hutama, Aulia Sukma; Marlina, Lala Adetia; Chou, Chien-Pin; Irle, Stephan; Hofer, Thomas S (2021): Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia.
    In: ACS Omega 6/31, S. 20530 - 20548. (DOI) (Weblink)

  • Rödl, Markus; Kerschbaumer, Samuel; Kopacka, Holger; Blaser, Laura; Purtscher, Felix R.; Huppertz, Hubert; Hofer, Thomas S.; Schwartz, Heidi A. (2021): Structural, dynamical, and photochemical properties of ortho-tetrafluoroazobenzene inside a flexible MOF under visible light irradiation.
    In: Rsc Advances 11, S. 3917 - 3930. (Volltext) (DOI) (Weblink)

  • Saleh, Muhammad; Hofer, Thomas S. (2021): Theoretical insight on the solvation properties of Zn2+ in pure liquid ammonia: A quantum mechanical molecular charges field molecular dynamics (QMCF-MD) study.
    In: Journal of Molecular Liquids 324, No. 114737. (DOI) (Weblink)

  • Saleh, Muhammad; Zam Zam, Zulkifli; Hofer, Thomas S. (2021): 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.
    In: Journal of Molecular Liquids 323, No. 114612. (Volltext) (DOI) (Weblink)

  • Werner, Daniel; Apaydin, Dogukan H; Wielend, Dominik; Geistlinger, Katharina; Saputri, Wahyu D; Griesser, Ulrich J; Drazevic, Emil; Hofer, Thomas S; Portenkirchner, Engelbert (2021): Analysis of the Ordering Effects in Anthraquinone Thin Films and Its Potential Application for Sodium Ion Batteries.
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 125/7, S. 3745 - 3757. (DOI) (Weblink)

Zeitschriftenaufsatz (Review)
  • Ozaki, Y.; Bec, K.B.; Morisawa, Y.; Yamamoto, S.; Tanabe, I.; Huck, C.W.; Hofer T.S. (2021): Advances, challenges and perspectives of quantum chemical approaches in molecular spectroscopy of the condensed phase.
    In: Chemical Society Reviews 50/19, S. 10917 - 10954. (DOI) (Weblink)

Sammelbandaufsatz (Originalarbeit)
  • Beć, Krzysztof B.; Grabska, Justyna; Hofer, Thomas S. (2021): Introduction to Quantum Vibrational Spectroscopy.
    In: Ozaki, Y; Huck, CW; Tsuchikawa, S; Engelsen, SB: Near Infrared Spectroscopy. Singapur: Springer Singapore., ISBN 978-981-15-8647-7, S. 83 - 110. (DOI) (Weblink)

  • Czarnecki, Mirosław A.; Beć, Krzysztof B.; Grabska, Justyna; Hofer, Thomas S.; Ozaki, Yukihiro (2021): Overview of Application of NIR Spectroscopy to Physical Chemistry.
    In: Ozaki, Y; Huck, CW; Tsuchikawa, S; Engelsen, SB: Near Infrared Spectroscopy. Singapur: Springer Singapore., ISBN 978-981-15-8647-7, S. 297 - 330. (DOI) (Weblink)

Publikationen 2020

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Pehn, Richard; Pann, Johann; Ehrmann, Katharina; Viertl, Wolfgang; Roithmeyer, Helena; Bendig, Marvin; Strabler, Christoph; Kopacka, Holger; Müller, Thomas; Hofer, Thomas; Brüggeller, Peter (2020): Versatile Production of Novel PNP Based Metal Complexes Applicable as Water Reduction Catalysts Showing CH/M as Well as CH/π Interactions.
    In: European Journal of Inorganic Chemistry 2020/46, S. 4358 - 4372. (DOI) (Weblink)

  • Prasetyo, Niko; Hofer, Thomas S. (2020): 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.
    In: Journal of Molecular Liquids 304, No. 112667. (DOI) (Weblink)

  • Saputri, W. Dita; Sulaiman, Salsabila S.; Sari, Fauzi R.; Sudiono, Sri; Dwi Pranowo, Harno; Saleh, Muhammad; Hofer, Thomas S. (2020): Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics.
    In: Journal of Molecular Liquids 306, No. 112205. (DOI) (Weblink)

  • Saputri, WD; Pranowo, HD; Schuler, MJ; Hofer, TS (2020): Cu(2+)in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics.
    In: Journal of Computational Chemistry 41/25, S. 2168 - 2176. (DOI) (Weblink)

  • Schuler, MJ; Henn, R; Pichler, CG; Schlapp-Hackl, I; Huck, CW; Hofer, TS (2020): The coupling of localised, vibrational modes – Probing OH-bands of organic molecules via a two dimensional Numerov approach.
    In: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 224, No. 117377. (DOI) (Weblink)

  • Schuler, MJ; Hofer, TS; Morisawa, Y; Futami, Y; Huck, CW; Ozaki, Y (2020): Solvation effects on wavenumbers and absorption intensities of the OH-stretch vibration in phenolic compounds - electrical - and mechanical anharmonity via a combined DFT/Numerov approach.
    In: Physical Chemistry Chemical Physics 22, S. 13017 - 13029. (DOI)

  • Spinn, Alexander; Handle, Philip H.; Kraml, Johannes; Hofer, Thomas S.; Liedl, Klaus R (2020): Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails.
    In: Journal of Chemical Theory and Computation 16/7, S. 4443 - 4453. (DOI) (Weblink)

Publikationen 2019

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Hofer, Thomas S.; Kilchert, Franziska M.; Tanjung, Bagas A. (2019): An effective partial charge model for bulk and surface properties of cubic ZrO2, Y2O3 and yttrium-stabilised zirconia.
    In: Physical Chemistry Chemical Physics 21, S. 25635 - 25648. (DOI) (Weblink)

  • Kuenzer, Ulrich; Hofer, Thomas S. (2019): A four-dimensional Numerov approach and its application to the vibrational eigenstates of linear triatomic molecules- The interplay between anharmonicity and inter-mode coupling.
    In: Chemical Physics 520, S. 88 - 99. (DOI) (Weblink)

  • Kuenzer, Ulrich; Hofer, Thomas S. (2019): A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol.
    In: Chemical Physics Letters 728, S. 195 - 200. (DOI) (Weblink)

  • Ladinek, M.; Hofer, T. (2019): On the Influence of Loading Order in Nanostructural Fatigue Crack Propagation in BCC Iron. A Molecular Dynamics Study.
    In: Metals 9/6, No. 684. (DOI) (Weblink)

  • Naz, Zobia; Moin, Tarique S.; Hofer, Thomas S. (2019): Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 123/50, S. 10769 - 10779. (DOI) (Weblink)

  • Prasetyo, Niko; Hofer, Thomas S. (2019): Adsorption and dissociation of water molecules at the α-Al2O3 (0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular dynamics (2D SCC-DFTB/MM MD) simulation study.
    In: Computational Materials Science 164, S. 195 - 204. (DOI) (Weblink)

  • Saleh, Muhammad; Hofer, Thomas S. (2019): A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H2O and NH3 on R-TiO2 (001).
    In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 123/12, S. 7230 - 7245. (DOI) (Weblink)

  • Saputri, Wahyu Dita; Hidayat, Yuniawan; Wijaya, Karna; Dwi Pranowo, Harno; Hofer, Thomas S. (2019): Investigation of the preferential solvation and dynamical properties of Cu+ in 18.6% aqueous ammonia solution using ab initio quantum mechanical charge field (QMCF) molecular dynamics and NBO analysis.
    In: Journal of Molecular Liquids 275, S. 859 - 866. (DOI) (Weblink)

  • Saputri, Wahyu Dita; Wijaya, Karna; Pranowo, Harno Dwi; Hofer, Thomas S. (2019): The Jahn-Teller effect in mixed aqueous solution: the solvation of Cu2+ in 18.6 % aqueous ammonia obtained from ab initio quantum mechanical charge field molecular dynamics.
    In: Pure and Applied Chemistry 91/10, S. 1553 - 1565. (Volltext) (DOI) (Weblink)

  • Viertl, Wolfgang; Pann, Johann; Pehn, Richard; Roithmeyer, Helena; Bendig, Marvin; Rodriguez-Villalon, Alba; Bereiter, Raphael; Heiderscheid, Max; Müller, Thomas; Zhao, Xia; Hofer, Thomas S.; Thompson, Mark E.; Shi, Shuyang; Brueggeller, Peter (2019): Performance of enhanced DuBois type water reduction catalysts (WRC) in artificial photosynthesis – effects of various proton relays during catalysis.
    In: Faraday Discussions 215, S. 141 - 161. (DOI) (Weblink)

Publikationen 2018

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Hofer, Thomas S.; Hünenberger, Philippe H. (2018): Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration.
    In: The Journal of Chemical Physics 148/22, No. 222814. (DOI) (Weblink)

  • Hofer, Thomas S.; Wiedemair, Martin J. (2018): Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forces.
    In: Physical Chemistry Chemical Physics 20/45, S. 28523 - 28534. (DOI) (Weblink)

  • Kuenzer, Ulrich; Klotz, Martin; Hofer, Thomas S. (2018): Probing vibrational coupling via a grid-based quantum approach-an efficient strategy for accurate calculations of localized normal modes in solid-state systems.
    In: Journal of Computational Chemistry 39/26, S. 2196 - 2209. (Volltext) (DOI) (Weblink)

  • Prasetyo, Niko; Hofer, Thomas S. (2018): Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study.
    In: Journal of Chemical Theory and Computation 14/12, S. 6472 - 6483. (DOI) (Weblink)

  • Prasetyo, Niko; Hünenberger, Philippe H.; Hofer, Thomas S. (2018): Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations.
    In: Journal of Chemical Theory and Computation 14/12, S. 6443 - 6459. (DOI) (Weblink)

  • Saleh, Muhammad; Hofer, Thomas S (2018): Square planar or octahedral after all? The indistinct solvation of platinum(II).
    In: Dalton Transactions 47, S. 13032 - 13045. (DOI) (Weblink)

Zeitschriftenbeitrag (Editorial)
  • Hofer, Thomas S.; de Visser, Sam P. (2018): Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems – Recent Developments and Advanced Applications.
    In: Frontiers in Chemistry 6, No. 357. (DOI) (Weblink)

Publikationen 2017

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Hitzenberger, M; Schuster, D.; Hofer, T.S. (2017): The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study.
    In: Frontiers in Chemistry 5, No. 76. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2017): Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study.
    In: Physical Chemistry Chemical Physics 19/45, S. 30822 - 30833. (DOI)

  • Passler, Peter P.; Hofer, Thomas S. (2017): Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations.
    In: Journal of Computational Chemistry 38/5, S. 265 - 275. (DOI)

  • Prasetyo, Niko; Utami, Wiji; Armunanto, Ria; Hofer, Thomas S. (2017): Exploring structure and dynamics of solvated Ca (II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation.
    In: Journal of Molecular Liquids 242, S. 286 - 292. (DOI)

  • Saleh, Muhammad; Hofer, Thomas S. (2017): Palladium(II) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD).
    In: Dalton Transactions 46/29, S. 9630 - 9638. (Volltext) (DOI)

  • Schuler, M.J.; Hofer, T.S.; Huck, C.W. (2017): Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs.
    In: Physical Chemistry Chemical Physics 19, S. 11990 - 12001. (Volltext) (DOI)

  • Wiedemair, Martin J.; Hofer, Thomas S. (2017): Towards a dissociative SPC-like water model – probing the impact of intramolecular Coulombic contributions.
    In: Physical Chemistry Chemical Physics 19/47, S. 31910 - 31920. (DOI)

Publikationen 2016

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Hitzenberger, Manuel; Hofer, Thomas S. (2016): The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study.
    In: Physical Chemistry Chemical Physics 18/32, S. 22254 - 22265. (DOI)

  • Hitzenberger, Manuel; Ratanasak, Manussada; Parasuk, Vudhichai; Hofer, Thomas S. (2016): Optimizing link atom parameters for DNA QM/MM simulations.
    In: Theoretical Chemistry Accounts 135, Nr. 47. (Volltext) (DOI)

  • Kuenzer, Ulrich; Sorarù, Jan-Andrè; Hofer, Thomas S. (2016): Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems.
    In: Physical Chemistry Chemical Physics 18/46, S. 31521 - 31533. (DOI)

  • Moin, S. Tarique; Hofer, Thomas S. (2016): Zinc-and copper-porphyrins in aqueous solution–two similar complexes with strongly contrasting hydration.
    In: Molecular BioSystems 12/7, S. 2288 - 2295. (DOI)

  • Saleh, Muhammad; Hofer, Thomas S. (2016): Structure and dynamics of Ni 2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study.
    In: Chemical Physics Letters 661, S. 274 - 278. (DOI)

  • Tirler, Andreas O.; Hofer, Thomas S. (2016): The structural influence of Ca 2+ counter-ions on uranyl (vi) tricarbonate in aqueous solution.
    In: Dalton Transactions 45/12, S. 4983 - 4988. (DOI)

Zeitschriftenbeitrag (Correction: Selbstkorrektur)
  • Ikram, Muhammad; Rehman, Sadia; Khan, Ajmal; Baker, Robert J.; Hofer, Thomas S.; Subhan, Fazle; Qayum, Mughal; Faridoon Schulzke, Carola (2016): Corrigendum to “Synthesis, characterization, antioxidant and selective xanthine oxidase inhibitory studies of transition metal complexes of novel amino acid bearing Schiff base ligand” [Inorg. Chim. Acta 428 (2015) 117–126].
    In: Inorganica Chimica Acta 453, No. 779. (DOI) (Weblink)

Publikationen 2015

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Canaval, Lorenz R.; Hadisaputra, Saprizal; Hofer, Thomas S. (2015): Remarkable Conformational Flexibility of Aqueous 18-Crown-6 and its Strontium (II) Complex-Ab initio Molecular Dynamics Simulations.
    In: Physical Chemistry Chemical Physics 17/25, S. 16359 - 16366. (DOI)

  • Eklund, Lars; Hofer, Thomas S.; Persson, Ingmar (2015): Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS.
    In: Dalton Transactions 44/4, S. 1816 - 1828. (DOI)

  • Hitzenberger, Manuel; Hofer, Thomas S (2015): Probing the range of applicability of structure‐and energy‐adjusted QM/MM link bonds.
    In: Journal of Computational Chemistry 36/26, S. 1929 - 1939. (DOI)

  • Hofer, Thomas S.; Tirler, Andreas O. (2015): Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces.
    In: Journal of Chemical Theory and Computation 11/12, S. 5873 - 5887. (DOI)

  • Ikram, Muhammad; Rehman, Sadia; Khan, Ajmal; Baker, Robert J.; Hofer, Thomas S.; Fazle, Subhan; Qyaum, Mughal; Schulzke, Carola (2015): Synthesis, characterization, antioxidant and selective xanthine oxidase inhibitory studies of transition metal complexes of novel amino acid bearing Schiff base ligand.
    In: Inorganica Chimica Acta 428, S. 117 - 126. (DOI) (Weblink)

  • Messner, Christoph B.; Bonn, Gunther K.; Hofer, Thomas S. (2015): QM/MM MD simulations of La(III)-phosphopeptide complexes.
    In: Molecular BioSystems 11/1, S. 232 - 238. (DOI)

  • ORTNER, Teresa; SCHAUPERL, Michael; WURST, Klaus; HOFER, Thomas S.; HUPPERTZ, Hubert (2015): Synthesis and characterization of a disordered variant of KB5O7(OH)2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/9, S. 649 - 658. (DOI)

  • Tirler, Andreas O.; Hofer, Thomas S. (2015): A Comparative Study of [CaEDTA]2- and [MgEDTA]2-: Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 119/27, S. 8613 - 8622. (DOI) (Weblink)

  • Tirler, Andreas O.; Persson, Ingmar; Hofer, Thomas S.; Rode, Bernd M. (2015): Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study.
    In: Inorganic Chemistry 54/12, S. 10335 - 10341. (DOI)

  • Wiedemair, Martin J.; Hitzenberger, M.; Hofer, Thomas S. (2015): Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction.
    In: Physical Chemistry Chemical Physics 17/16, S. 10934 - 10943. (DOI) (Weblink)

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S. (2015): Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models.
    In: Rivail, Jean-Lois; Ruiz-Lopez, Manuel; Assfeld, Xavier: Quantum Modeling of Complex Molecular Systems. Cham: Springer International Publishing (= Challenges and Advances in Computational Chemistry and Physics, 21)., ISBN 978-3-319-21625-6, S. 115 - 134. (DOI)

Publikationen 2014

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bhattacharjee, A.; Weiss, A. K. H; Artero, V.; Field, Martin J.; Hofer, Thomas S. (2014): Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/20, S. 5551 - 5561. (DOI)

  • Canaval, L.R.; Lutz, O.M.D.; Weiss, A. K. H.; Huck, C.W.; Hofer, T. (2014): A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III).
    In: Inorganic Chemistry 53/22, S. 11861 - 11870. (DOI)

  • Eklund, L.; Hofer, Thomas S.; Weiss, Alexander K. H.; Tirler, Andreas O.; Persson, Ingmar (2014): Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.
    In: Dalton Transactions 43/33, S. 12711 - 12720. (DOI)

  • Hofer, Thomas S. (2014): Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: From complex chemistry to proton-transfer reactions and interfaces.
    In: Pure and Applied Chemistry 86/2, S. 1 - 13. (DOI) (Weblink)

  • Lutz, OMD; Messner, CB; Hofer, TS; Canaval, LR; Bonn, GK; Huck, CW (2014): Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies.
    In: Chemical Physics 435, S. 21 - 28. (DOI) (Weblink)

  • Messner, Christoph B.; Lutz, Oliver M. D.; Rainer, Matthias; Huck, Christian W.; Hofer, Thomas S.; Rode, Bernd M.; Bonn, Guenther K. (2014): Structure and Dynamics of Chromatographically Relevant Fe(III)​-​Chelates.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/42, S. 12232 - 12238. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of Porphyrin and Mg-Porphyrin: Ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulations.
    In: Molecular BioSystems 10/1, S. 117 - 127. (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.
    In: Physical Chemistry Chemical Physics 16/47, S. 26075 - 26083. (DOI) (Weblink)

  • Sakwarathorn, Theerathad; Pongstabodee, Sangobtip; Vchirawongkwin, Viwat; Canaval, Lorenz R.; Tirler, Andreas O.; Hofer, Thomas S. (2014): Characteristics of Selenate in Aqueous Solution - An ab initio QMCF-MD Study.
    In: Chemical Physics Letters 595-596, S. 226 - 229. (DOI)

  • Tirler, Andreas O.; Hofer, Thomas S. (2014): Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/45, S. 12938 - 12951. (DOI) (Weblink)

Publikationen 2013

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • HINTEREGGER, Ernst; BÖHLER, Gerhard; HOFER, Thomas S.; HUPPERTZ, Hubert (2013): High-pressure Syntheses and Characterization of the Rare Earth Borates RE5(BO3)2F9 (RE = Dy, Ho).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 29 - 38. (DOI)

  • HINTEREGGER, Ernst; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; KRAUS, Florian; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Characterization of New Actinide Borates, AnB4O8 (An = Th, U).
    In: Chemistry - A European Journal 19, S. 15985 - 15992. (DOI)

  • HINTEREGGER, Ernst; KOCSIS, Krisztina; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; HUPPERTZ, Hubert (2013): High-pressure Synthesis and Characterization of the Rare-earth Fluoride Borate LaB2O4F.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 951 - 959. (DOI) (Weblink)

  • Hitzenberger, Manuel; Hofer, Thomas S.; Weiss, Alexander K. H. (2013): Solvation properties and behaviour of lutetium (III) in aqueous solution—A quantum mechanical charge field (QMCF) study.
    In: The Journal of Chemical Physics 139, S. 114306. (DOI)

  • Hofer, Thomas S. (2013): On the basis set convergence of electron–electron entanglement measures: helium-like systems.
    In: Frontiers in Chemistry 1, Art. 24. (DOI)

  • Lutz, Oliver M. D.; Messner, Christoph B.; Hofer, Thomas S.; Glätzle, Matthias; Huck, Christian W.; Bonn, Günther K.; Rode, Bernd M. (2013): Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment.
    In: Journal of Physical Chemistry Letters 4/9, S. 1502 - 1506. (DOI)

  • Messner, Christoph B.; Mirza, Munazza R.; Rainer, Matthias; Lutz, Oliver M. D.; Güzel, Yüksel; Hofer, Thomas S.; Huck, Christian W.; Rode, Bernd M.; Bonn, Günther K. (2013): Selective enrichment of phosphopeptides by a metal–organic framework.
    In: Analytical Methods 5/9, S. 2379 - 2383. (DOI)

  • Moin, S. Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M. (2013): Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.
    In: The Journal of Chemical Physics 139/1, S. 014503. (DOI)

  • Rehman, Sadia; Ikram, Muhammad; Khan, Ajmal; Min, Soyoung; Azad, Effat; Hofer, Thomas S.; Mok, Ken H.; Baker, Robert J.; Blake, Alexander J.; Ur Rehman, Saeed (2013): New dicoumarol sodium compound: crystal structure, theoretical study and tumoricidal activity against osteoblast cancer cells.
    In: Chemistry Central Journal 7, No. 110. (DOI)

  • Tirler, Andreas O.; Weiss, Alexander K.H; Hofer, Thomas S. (2013): A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/50, S. 16174 - 16187. (DOI)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Exploiting the Capabilities of Quantum Chemical Simulations to Characterise the Hydration of Molecular Compounds.
    In: Rsc Advances 3/6, S. 1606 - 1635. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Urea in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics.
    In: Molecular BioSystems 9/7, S. 1864 - 1876. (DOI) (Weblink)

Zeitschriftenbeitrag (anderer)
  • Hofer, Thomas S. (2013): From Macromolecules to Electrons - Grand Challenges in Theoretical and Computational Chemistry.
    In: Frontiers in Chemistry 1, Art. 6. (DOI) (Weblink)

Publikationen 2012

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bene, Gabriel E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Electronic Excitation in the Liquid State by Quantum Mechanical Charge Field Molecular Dynamics.
    In: Chemical Physics Letters 521, S. 74 - 77. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Hydration of Mg2+ and Its Influence on the Water Hydrogen Bonding Network via ab initio QMCF MD.
    In: Chemical Physics Letters 536, S. 39 - 44. (DOI) (Weblink)

  • Eklund, Lars; Hofer, Thomas S.; Pribil, Andreas B.; Rode, Bernd M.; Persson, Ingmar (2012): On the structure and dynamics of the hydrated sulfite ion in aqueous solution – an ab initio QMCF MD simulation and large angle X-ray scattering study.
    In: Dalton Transactions 41/17, S. 5209 - 5216. (DOI) (Weblink)

  • Green, Jason R.; Hofer, Thomas S.; Wales, David J.; Berry, R. Stephen (2012): Chaotic dynamics near steep transition states.
    In: Molecular Physics 110/15-16, S. 1839 - 1848. (DOI) (Weblink)

  • HINTEREGGER, Ernst; HEYMANN, Gunter; HOFER, Thomas S.; HUPPERTZ, Hubert (2012): High-pressure Synthesis and Characterization of the Rare-earth Borate La4B10O21.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 605 - 613. (DOI) (Weblink)

  • Hofer, Thomas S.; Hitzenberger, Manuel; Randolf, Bernhard R. (2012): Combining a Dissociative Water Model with a Hybrid QM/MM Approach - A Simulation Strategy for the Study of Proton Transfer Reactions in Solution.
    In: Journal of Chemical Theory and Computation 8/10, S. 3586 - 3595. (DOI)

  • Hofer, Thomas S.; van Gunsteren, Wilfred F. (2012): Exploring the properties of small molecule protein binding via molecular simulations: the TRSH-p53 core domain complex.
    In: Molecular BioSystems 8/11, S. 2891 - 2900. (DOI) (Weblink)

  • Khan, Ajmal; Weiss, Alexander K. H.; Uddin, Reaz; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116/30, S. 8008 - 8014. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Computational study of the cerium(III) ion in aqueous environment.
    In: Chemical Physics Letters 539-540, S. 50 - 53. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach.
    In: Chemical Physics Letters 536, S. 50 - 54. (DOI)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, Alexander K. H; Rode, Bernd M. (2012): A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ In Aqueous Solution.
    In: Inorganic Chemistry 51/12, S. 6746 - 6752. (DOI) (Weblink)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of Hydrogen Peroxide in Water.
    In: Computational and Theoretical Chemistry 980/15, S. 15 - 22. (DOI) (Weblink)

  • Pedevilla, Philipp A.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate.
    In: Australian Journal of Chemistry 65/12, S. 1582 - 1586. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Guanidinium in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 14/19, S. 7012 - 7027. (DOI)

Publikationen 2011

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Green, Jason R.; Hofer, Thomas S.; Berry, R. Stephen; Wales, David J. (2011): Characterizing Molecular Motion in H2O and H3O+ With Dynamical Instability Statistics.
    In: The Journal of Chemical Physics 135/18, S. 184307. (DOI)

  • Lichtenberger, Philipp M.; Ellmerer, Andreas E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Gold(I) and Mercury(II) - Isoelectronic Ions with Strongly Different Chemistry: Ab Initio QMCF Molecular Dynamics Simulations of Their Hydration Structure.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/19, S. 5993 - 5998. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Computational Study of the Hafnium (IV) Ion in Aqueous Solution.
    In: Chemical Physics Letters 501/4-6, S. 292 - 295. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of the Zr4+ ion in water.
    In: Physical Chemistry Chemical Physics 13/1, S. 224 - 229. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study.
    In: Journal of Computational Chemistry 32/5, S. 886 - 892. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Sattar, Rabia; Ul-Haq, Zaheer (2011): Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field.
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 40/6, S. 715 - 726. (DOI)

  • Moin, Tarique; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: Inorganic Chemistry 50/8, S. 3379 - 3386. (DOI)

  • Moin, Tarique; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Carbon dioxide in aqueous environment - A quantum mechanical charge field molecular dynamics study.
    In: International Journal of Quantum Chemistry 111/7-8, S. 1370 - 1378. (DOI)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Bhattacharjee, Anirban; Rode, Bernd M. (2011): Hydrogen Bond Formation of Formamide and N-Methylformamide in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 13, S. 12173 - 12185. (DOI)

Zeitschriftenaufsatz (Review)
  • Hofer, Thomas S.; Weiss, Alexander K. H.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Hydration of highly charged ions.
    In: Chemical Physics Letters 512/4-6, S. 139 - 145. (DOI)

Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Azam, Sikander S.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.
    In: Journal of Computational Chemistry 31/2, S. 278 - 285. (DOI)

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolytic Conversion of AsO4-3 to HAsO4-2: a QMCF MD Study.
    In: Physical Chemistry Chemical Physics 12/23, S. 6244 - 6246. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamic Aspects of Hydration of HAsO4-2: An ab initio QMCF MD Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/11, S. 3921 - 3926. (DOI)

  • Blauth, Markus C.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2010): Structure and Dynamics of Hydrated Ag+: An ab initio Quantum Mechanical/Charge Field Simulation.
    In: Chemical Physics Letters 500/4-6, S. 251 - 255. (DOI)

  • Fatmi, Qaiser M.; Hofer, Thomas S.; Rode, Bernd M. (2010): The Stability of [Zn(NH3)4]2+ in Water: A Quantum Mechanical/Molecular Mechanical Molecular Dynamics Study.
    In: Physical Chemistry Chemical Physics 12, S. 9713 - 9718. (DOI)

  • Frick, Robert J.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.
    In: Physical Chemistry Chemical Physics 12, S. 11736 - 11743. (DOI)

  • Hinteregger, Ernst; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, K. H. Alexander; Rode, Bernd M. (2010): Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation.
    In: Inorganic Chemistry 49/17, S. 7964 - 7968. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Azam, Sikander S.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamical Aspects of the Unsymmetric Hydration of Sb(III): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: Inorganic Chemistry 49/5, S. 2132 - 2140. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study.
    In: Physical Chemistry Chemical Physics 12/39, S. 12423 - 12426. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions.
    In: Inorganic Chemistry 49/11, S. 5101 - 5106. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics. A Nonparametrized First-Principle Approach to Liquids and Solutions.
    In: Sabin, John R.; Brändas, Erkki: Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods. Amsterdam [u.a.]: Elsevier (= Advances in Quantum Chemistry, 59)., ISBN 978-0-12-380898-1, S. 213 - 246. (DOI)

  • Rode, Bernd M.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R. (2010): Simulations of Liquids and Solutions Based on Quantum Mechanical Forces.
    In: van Eldik, Rudi; Harvey, Jeremy: Theoretical and Computational Inorganic Chemistry. New York: Academic Press / Amsterdam [u.a.]: Elsevier (= Advances in Inorganic Chemistry, 62)., ISBN 978-0-12-380874-5. (Weblink)

Publikationen 2009

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Azam, Sikander S.; Hofer, Thomas S.; Bhattacharjee, Anirban; Lim, Len Herald V.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Beryllium(II): The Strongest Structure-Forming Ion in Water? A QMCF MD Simulation Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 113/27, S. 9289 - 9295. (DOI)

  • Azam, Sikander S.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M (2009): Germanium (II) in water: an Unusual Hydration Structure Results of a QMCF MD Simulation.
    In: Chemical Physics Letters 470/1, S. 85 - 89. (DOI)

  • Azam, Sikander S.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M (2009): Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113/9, S. 1827 - 1834. (DOI)

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Lim, Len Herald V.; Lichtenberger, Andreas F.; Rode, Bernd M. (2009): Revisiting the Hydration of Pb(II): A QMCF MD Approach.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 113/39, S. 13007 - 13013. (DOI)

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Hydrolysis of As(III): a femtosecond process.
    In: Chemical Physics Letters 473/1-3, S. 176 - 178. (DOI)

  • Frick, Robert; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Structure and Dynamics of the UO2 2+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 113/45, S. 12496 - 12503. (DOI)

  • Frick, Robert; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Bhattacharjee, Anirban; Rode, Bernd M. (2009): Structure and Dynamics of the U4+ Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study.
    In: Inorganic Chemistry 48/9, S. 3993 - 4002. (DOI)

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M; Persson, Ingmar (2009): The Hydrated Platinum(II) Ion in Aqueous Solution – a Combined Theoretical and EXAFS Spectroscopic Study.
    In: Dalton Transactions, S. 1512 - 1515. (DOI)

  • Lim, Len Herald V.; Hofer, Thomas S.; Pribil, AndreasB.; Rode, Bernd M. (2009): The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge FieldMolecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 113/13, S. 4372 - 4378. (DOI)

Beitrag in Proceedingsband (Abstract)
  • Azam, Sikander S.; Lim, Len Herald; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M (2009): Hydrated Germanium (II): Irregular Structural and Dynamical Properties Revealed by a Quantum Mechanical Charge Field Molecular Dynamics Study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Bene, Gabriel; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Structure and Dynamics of Li+ in Aqueous Solution.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Randolf, Bernhard R.; Pribil, Andreas B.; Rode, Bernd M. (2009): Investigation of cationic and anionic hydrolysis mechanism for As(III) and arsenate ions in neutral aqueous medium.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Blauth, Markus C.; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Structure and Dynamics of Hydrated Ag(I) - Ab Initio Quantum Mechanical/Molecular Mechanical Simulation.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Hofer, Thomas S. (2009): Characterisation of non-spherically solvated ions via molecular simulations.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Lichtenberger, Andreas; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Study of a Cd2+ ion in aqueous solution by an ab initio QMCF MD simulation.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Lichtenberger, Philipp; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Hg(II) Hydration. An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Lim, Len Herald; Hofer, Thomas S.; Pribil, Andreas B. (2009): Asymmetric Hydration of Sn(II): An ab initio QMCF MD Study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Mair, Alex; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2009): The Iodide Anion in Liquid Water: an ab initio Quantum Mechanical Charge Field Molecular Dynamics Study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Moin, Tarique; Pribil, Andreas B.; Lim, Len Herald; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2009): Carbon Dioxide in water - A quantum mechanical charge field molecular dynamics study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Pribil, Andreas B.; Hofer, Thomas S.; Vchirawongkwin, Viwat; Randolf, Bernhard R.; Rode, Bernd M. (2009): Comparison of tetrahedron like oxo-anions in liquid water: an ab initio Quantum Mechanical Charge Field Molecular Dynamics study.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Stengg, Daniel; Hauser, Filipe; Pribil, Andreas B.; Randolf, Bernhard R.; Hofer, Thomas S.; Rode, Bernd M. (2009): QMCF-MD Simulation of Co2+ and Ni2+ in Water.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

  • Weiss, Alexander; Hofer, Thomas S.; Pribil, Andreas B.; Rode, Bernd M. (2009): Hydrogen Bond Formation of Formamide and N-methylformamide using the Quantum Mechanical Charge Field Molecular Dynamics (QMCF/MD) approach.
    In: Proceedings of the 31st International Conference on Solution Chemistry (ICSC), Innsbruck, Austria, August 21-25, 2009. Eigenverlag.

Publikationen 2008

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bhattacharjee, Anirban; Hofer, Thomas S.; Rode, Bernd M. (2008): Local density corrected three-body distribution functions for probing local structure reorganization in liquids.
    In: Physical Chemistry Chemical Physics 10, S. 6653 - 6657. (DOI)

  • Fatmi, Qaiser M.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2008): Exploring Structure and Dynamics of the Diaquotriamminezinc(II) Complex by QM/MM MD Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 112/18, S. 5788 - 5794. (DOI)

  • Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R. (2008): Capabilities of chemical simulation methods in the elucidation of structure and dynamics of solutions.
    In: Pure and Applied Chemistry 80/6, S. 1195 - 1210. (DOI)

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2008): Al(III) Hydration Revisited. An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 112/37, S. 11726 - 11733. (DOI)

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2008): The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study. Dedicated to Prof. Hans Lischka on the occasion of his 65th birthday.
    In: Chemical Physics 349/1-3, S. 210 - 218. (DOI)

  • Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Hofer, Thams S.; Rode, Bernd M. (2008): Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 112/38, S. 12032 - 12037. (DOI)

  • Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2008): Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study.
    In: Journal of Computational Chemistry 29/14, S. 2330 - 2334. (DOI)

  • Pribil, Andreas B.; Hofer, Thomas S.; Vchirawongkwin, Viwat; Randolf, Bernhard R.; Rode, Bernd M. (2008): Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water.
    In: Chemical Physics 346/1-3, S. 182 - 185. (DOI)

Sammelbandbeitrag (Bibliographie)
  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2008): Molecular Dynamics Simulation Methods including Quantum Effects.
    In: Canuto, Sylvio (Hrsg.): Solvation Effects on Molecules and Biomolecules. Challenges and Advances in Computational Chemistry and Physics; 6. Dordrecht - Heidelberg - London - New York - Berlin: Springer., ISBN 978-1-4020-8269-6, Bd. 6, S. 247 - 278.

Publikationen 2007

Selbstständige Veröffentlichungen

Lehrbuch, wissenschaftliches
  • Rode, Bernd M.; Hofer, Thomas S.; Kugler, Michael D. (2007): The Basics of Theoretical and Computational Chemistry. Weinheim: Wiley-VCH. ISBN 978-3527317738.

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Fatmi, Qaiser M.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2007): Quantum mechanical charge field (QMCF) molecular dynamics simulation of the TiO2+ ion in aqueous solution.
    In: Journal of Computational Chemistry 28, S. 1704 - 1710.

  • Fatmi, Qaiser M.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2007): Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: A QM/MM MD study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 111/1, S. 151 - 158. (DOI)

  • Hofer, Thomas; Randolf, Bernhard; Ali Shah, Adnan; Rode, Bernd M.; Persson, Ingmar (2007): Structure and dynamics of the hydrated palladium(II) ion in aqueous solution. A QMCF MD simulation and EXAFS spectroscopic study.
    In: Chemical Physics Letters 445/4-6, S. 193 - 197.

  • Vchirawongkwin, Viwat; Hofer, Thomas; Randolf, Bernhard; Rode, Bernd M. (2007): Quantum Mechanical/Molecular Mechanical Simulations of the Tl3+ ion in water.
    In: Journal of Computational Chemistry 28/6, S. 1057 - 1067.

  • Vchirawongkwin, Viwat; Hofer, Thomas; Randolf, Bernhard; Rode, Bernd M. (2007): Tl(I) – the Strongest Structure-Breaking Metal Ion in Water? A Quantum Mechanical/Molecular Mechanical Simulation Study.
    In: Journal of Computational Chemistry 28/6, S. 1006 - 1016.

Beitrag in Proceedingsband (Full Paper)
  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2007): Computational Challenges in Simulation Methods for Liquids and Solutions.
    In: SIMOS, Theodore E.; MAROULIS, G. (eds.): COMPUTATION IN MODERN SCIENCE AND ENGINEERING. Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). College Park, MD: American Institute of Physics (AIP)., ISBN 978-0-7354-0478-6, S. 917 - 920.

  • Pribil, Andreas B.; Vchirawongkwin, Viwat; Hofer, Thomas S.; Randolf, Bernhard R. (2007): Structure and Dynamics of Composite Anions in Aqueous Solution.
    In: SIMOS, Theodore E.; MAROULIS, G. (eds.): COMPUTATION IN MODERN SCIENCE AND ENGINEERING. Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007). College Park, MD: American Institute of Physics (AIP)., ISBN 978-0-7354-0478-6, S. 921 - 923.

Publikationen 2006

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Ali Shah, Adnan S.; Hofer, Thomas S.; Fatmi, Qaiser M.; Randolf, Bernhard R.; Rode, Bernd M. (2006): A QM/MM MD simulation study of hydrated Pd2+.
    In: Chemical Physics Letters 426, S. 301 - 305.

  • D'Incal, Alessandro; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2006): Be(II) ion in aqueous solution – an extended ab initio QM/MM MD study.
    In: Physical Chemistry Chemical Physics 8/24, S. 2841 - 2847.

  • FATMI, Qaiser; HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2006): Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by a QM/MM molecular dynamics study.
    In: Physical Chemistry Chemical Physics 8, S. 1675 - 1681.

  • FATMI, Qaiser; HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2006): Temperature Effect on the Structural and Dynamical Properties of the Zn(II)-Water Complex in Aqueous Solution: A QM/MM Molecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 110/1, S. 616 - 621. (Weblink)

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2006): Sr(II) in water: A Labile Hydrate with a Highly Mobile Structure.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 110/41, S. 20409 - 20417.

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2006): The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach.
    In: Chemical Physics 323/2-3, S. 473 - 478.

  • Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2006): The influence of quantum forces on molecular dynamics simulation results for hydrated aluminium(III).
    In: Chemical Physics Letters 422/4-6, S. 492 - 495.

  • Hofer, Thomas S.; Scharnagl, Harald; Randolf, Bernhard R.; Rode, Bernd M. (2006): Structure and dynamics of La(III) in aqueous solution - an ab initio QM/MM MD approach.
    In: Chemical Physics 327/1, S. 31 - 42.

  • RODE, Bernd M.; HOFER, Thomas (2006): How to Access Structure and Dynamics of Solutions: The Capabilities of Computational Methods.
    In: Pure and Applied Chemistry 78/3, S. 525 - 539.

  • RODE, Bernd M.; HOFER, Thomas; RANDOLF, Bernhard; SCHWENK, Christian; XENIDES, Demetrios; VCHIRAWONGKWIN, Viwat (2006): Ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics. A QM/MM – MD Procedure for Accurate Simulations of Ions and Complexes.
    In: Theoretical Chemistry Accounts 115/2-3, S. 77 - 85.

Beitrag in Proceedingsband (Abstract)
  • Hofer, Thomas S; Shah, Adnan A; Randolf, Bernhard R.; Vchirawongkwin, Viwat; Rode, Bernd M. (2006): The Hydration Structure of Pd (II) in Aqueous Solution Obtained from a QMCF MD Simulation.
    In: SIMOS, Theodore; MAROULIS, George (eds.): Recent Progress in Computational Sciences and Engineering. Zeist / Leiden: International Science Publishers (VSP) (= Lecture Series on Computer and Computational Sciences, 7)., ISBN 90-04-15542-2, Bd. 7B, S. 1482 - 1485.

  • Randolf, Bernhard R; Hofer, Thomas S; Rode, Bernd M (2006): Computer Systems for Quantum Mechanical Simulations.
    In: SIMOS, Theodore; MAROULIS, George (eds.): Recent Progress in Computational Sciences and Engineering. Zeist / Leiden: International Science Publishers (VSP) (= Lecture Series on Computer and Computational Sciences, 7)., ISBN 90-04-15542-2, Bd. B, S. 1520 - 1522.

  • Rode, Bernd M; Hofer, Thomas S; Randolf, Bernhard R; Pribil, Andreas B; Vchirawongkwin, Viwat (2006): Ab initio Quantum Mechanical Charge Field (QMCF) Simulations: New Horizons in Solution Chemistry.
    In: MAROULIS, George; SIMOS, Theodore (eds.): Trends and Perspectives in Modern Computational Science. Zeist / Leiden: International Science Publishers (VSP) (= Lecture Series on Computer and Computational Sciences, 6)., ISBN 90-04-15541-4, S. 441 - 442.

Publikationen 2005

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • DURDAGI, Serdar; HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2005): Structural and dynamical properties of Bi3+ in water.
    In: Chemical Physics Letters 406/1-3, S. 20 - 23.

  • FATMI, Qaiser; HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2005): An extended ab initio QM/MM MD approach to structure and dynamics of ZN(II) in aqueous solution.
    In: The Journal of Chemical Physics 123/5, S. 054514.

  • HOFER, Thomas; PRIBIL, Andreas; RANDOLF, Bernhard; RODE, Bernd M. (2005): Structure and dynamics of solvated Sn(II) in aqueous solution - an ab initio QM/MM MD approach.
    In: Journal of the American Chemical Society 127/41, S. 14231 - 14238.

  • HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2005): Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution - extended ab initio QM/MM MD Simulations.
    In: Physical Chemistry Chemical Physics 7/7, S. 1382 - 1387.

  • HOFER, Thomas; RODE, Bernd M.; RANDOLF, Bernhard (2005): Structure breaking effects of solvated Rb(I) in dilute aqueous solution - an ab initio QM/MM MD approach.
    In: Journal of Computational Chemistry 26/9, S. 949 - 956.

  • HOFER, Thomas; RODE, Bernd M.; RANDOLF, Bernhard R. (2005): Structure and Dynamics of Solvated Ba(II) in Dilute Aqueous Solution - An ab initio QM/MM MD Approach.
    In: Chemical Physics 312/1-3, S. 81 - 88.

  • SCHWENK, Christian; HOFER, Thomas; RANDOLF, Bernhard; RODE, Bernd M. (2005): The Influence of Heteroligands on the Reactivity of Ni2+ in Solution.
    In: Physical Chemistry Chemical Physics 7/8, S. 1669 - 1673.

Zeitschriftenaufsatz (Review)
  • RODE, Bernd M.; SCHWENK, Christian; HOFER, Thomas; RANDOLF, Bernhard (2005): Coordination and ligand exchange dynamics of solvated metal ions.
    In: Coordination Chemistry Reviews 249/24, S. 2993 - 3006.

Beitrag in Proceedingsband (Full Paper)
  • RODE, Bernd M.; XENIDES, Demetrios; Hofer, Thomas; RANDOLF, Bernhard (2005): Recent Developments and Challenges in Chemical Simulations.
    In: Maroulis, George; Simos, T.E. (eds.): In the Frontiers of Computational Science. Lectures presented in the International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2005). Zeist / Leiden: International Science Publishers (VSP) (= Lecture Series on Computer and Computational Sciences, 3)., ISBN 90 6764 442 0, S. 196 - 222.

Publikationen 2004

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • HOFER, Thomas S.; RODE, Bernd M. (2004): The solvation structure of Pb(II) in dilute aqueous solution -- an ab initio QM/MM MD approach.
    In: The Journal of Chemical Physics 121, S. 6406 - 6411.

  • HOFER, Thomas S.; TRAN, Hung T.; SCHWENK, Christian F.; RODE, Bernd M. (2004): Characterisation of Dynamics and Reactivities of Solvated Ions by ab initio Simulations.
    In: Journal of Computational Chemistry 25, S. 211 - 214.

  • SCHWENK, Christian F.; HOFER, Thomas S.; RODE, Bernd M. (2004): The "Structure Breaking" Effect of hydrated Cs(I).
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108, S. 1509 - 1514.

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