Tackling Orientational Isomerism in Metal–Organic Frameworks Comprising Low‐Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential BE Hörfarter, S Seiwald, C Hofstötter, A Penz, JM Gallmetzer, TS Hofer Journal of Computational Chemistry 47 (9), e70349 , 2026 2026
DFTB Parametrization at the Example of Platinum—Implementation, Validation and Practical Considerations FRS Purtscher, A Penz, JM Gallmetzer, J Gamper, TS Hofer Journal of Computational Chemistry 47 (7), e70342 , 2026 2026
Metal–Organic Framework Flexibility Boosting Atmospheric Water Harvesting by a Zinc-Based Glycine–Glyoxime–Histidine Framework F Keshavarz, S Kröll, J Gamper, JM Gallmetzer, TS Hofer, N Rezaei, ... Chemistry of Materials 38 (5), 2184-2200 , 2026 2026
Towards the all organic Na-ion battery, using naturally occurring amino-and Hydroxy substituted Anthraquinones D Werner, V Greussing, D Pattis, JM Gallmetzer, C Schimanofsky, ... Electrochimica Acta 530, 146346 , 2025 2025 Citations: 5
Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr‐Compounds for Biomedical and Material Science Applications A Penz, J Gamper, JM Gallmetzer, FRS Purtscher, TS Hofer Journal of Computational Chemistry 46 (14), e70140 , 2025 2025 Citations: 3
Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations JM Gallmetzer, J Gamper, S Kröll, TS Hofer The Journal of Physical Chemistry C 129 (11), 5645-5655 , 2025 2025 Citations: 4
Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO 3 Perovskites JM Gallmetzer, FRS Purtscher, J Gamper, A Mohammadi, R Feyerherm, ... The Journal of Physical Chemistry C 129 (1), 677-688 , 2024 2024 Citations: 5
Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy J Gamper, JM Gallmetzer, RV Listyarini, AKH Weiss, TS Hofer Journal of Chemical Theory and Computation 21 (1), 102-113 , 2024 2024 Citations: 1
Copper-perovskite interfacial engineering to boost deNOx activity A Mohammadi, C Hejny, V Kahlenberg, JM Gallmetzer, FRS Purtscher, ... Chemical Engineering Journal 498, 155425 , 2024 2024 Citations: 7
K0. 72Na1. 71Ca5. 79Si6O19–the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclosilicates V Kahlenberg, H Krüger, S Garber, B Krüger, E Libowitzky, S Kröll, ... Structural Science 80 (5) , 2024 2024 Citations: 1
Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study S Liebl, JM Gallmetzer, D Werner, DH Apaydin, TS Hofer, ... ACS omega 9 (6), 6642-6657 , 2024 2024 Citations: 5
PQ: An Open-Source Platform for Advanced Molecular Dynamics Simulations J Gamper, JM Gallmetzer, AKH Weiss, TS Hofer Zenodo , 2024 2024 Citations: 6
Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks HA Schwartz, M Atar, M Spilles, M Fill, M Ott, FRS Purtscher, ... Journal of Materials Chemistry C 12 (24), 8759-8776 , 2024 2024 Citations: 11
Modelling bulk and surface characteristics of cubic CeO 2, Gd 2 O 3, and gadolinium-doped ceria using a partial charge framework JM Gallmetzer, J Gamper, FRS Purtscher, TS Hofer Physical Chemistry Chemical Physics 26 (18), 13814-13825 , 2024 2024 Citations: 6
Direct Electrochemical CO 2 Capture Using Substituted Anthraquinones in Homogeneous Solutions: A Joint Experimental and Theoretical Study C Schimanofsky, D Wielend, S Kröll, S Lerch, D Werner, JM Gallmetzer, ... The Journal of Physical Chemistry C 126 (33), 14138-14154 , 2022 2022 Citations: 36
Optical characteristics of Spiropyran@ MOF composites as a function of the metal–Organic framework linker substitution V Greussing, JM Gallmetzer, H Huppertz, TS Hofer, HA Schwartz The Journal of Physical Chemistry C 126 (26), 10923-10931 , 2022 2022 Citations: 21
Anthraquinone and its derivatives as sustainable materials for electrochemical applications–a joint experimental and theoretical investigation of the redox potential in solution JM Gallmetzer, S Kröll, D Werner, D Wielend, M Irimia-Vladu, ... Physical Chemistry Chemical Physics 24 (26), 16207-16219 , 2022 2022 Citations: 42
MOST CITED SCHOLAR PUBLICATIONS
Anthraquinone and its derivatives as sustainable materials for electrochemical applications–a joint experimental and theoretical investigation of the redox potential in solution JM Gallmetzer, S Kröll, D Werner, D Wielend, M Irimia-Vladu, ... Physical Chemistry Chemical Physics 24 (26), 16207-16219 , 2022 2022 Citations: 42
Direct Electrochemical CO 2 Capture Using Substituted Anthraquinones in Homogeneous Solutions: A Joint Experimental and Theoretical Study C Schimanofsky, D Wielend, S Kröll, S Lerch, D Werner, JM Gallmetzer, ... The Journal of Physical Chemistry C 126 (33), 14138-14154 , 2022 2022 Citations: 36
Optical characteristics of Spiropyran@ MOF composites as a function of the metal–Organic framework linker substitution V Greussing, JM Gallmetzer, H Huppertz, TS Hofer, HA Schwartz The Journal of Physical Chemistry C 126 (26), 10923-10931 , 2022 2022 Citations: 21
Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks HA Schwartz, M Atar, M Spilles, M Fill, M Ott, FRS Purtscher, ... Journal of Materials Chemistry C 12 (24), 8759-8776 , 2024 2024 Citations: 11
Copper-perovskite interfacial engineering to boost deNOx activity A Mohammadi, C Hejny, V Kahlenberg, JM Gallmetzer, FRS Purtscher, ... Chemical Engineering Journal 498, 155425 , 2024 2024 Citations: 7
PQ: An Open-Source Platform for Advanced Molecular Dynamics Simulations J Gamper, JM Gallmetzer, AKH Weiss, TS Hofer Zenodo , 2024 2024 Citations: 6
Modelling bulk and surface characteristics of cubic CeO 2, Gd 2 O 3, and gadolinium-doped ceria using a partial charge framework JM Gallmetzer, J Gamper, FRS Purtscher, TS Hofer Physical Chemistry Chemical Physics 26 (18), 13814-13825 , 2024 2024 Citations: 6
Towards the all organic Na-ion battery, using naturally occurring amino-and Hydroxy substituted Anthraquinones D Werner, V Greussing, D Pattis, JM Gallmetzer, C Schimanofsky, ... Electrochimica Acta 530, 146346 , 2025 2025 Citations: 5
Combined Experimental and Theoretical Approach to the Electronic and Magnetic Properties of Cu-Doped LaMnO 3 Perovskites JM Gallmetzer, FRS Purtscher, J Gamper, A Mohammadi, R Feyerherm, ... The Journal of Physical Chemistry C 129 (1), 677-688 , 2024 2024 Citations: 5
Perylenetetracarboxylic Diimide Composite Electrodes as Organic Cathode Materials for Rechargeable Sodium-Ion Batteries: A Joint Experimental and Theoretical Study S Liebl, JM Gallmetzer, D Werner, DH Apaydin, TS Hofer, ... ACS omega 9 (6), 6642-6657 , 2024 2024 Citations: 5
Comparative Study of UMCM-9 Polymorphs: Structural, Dynamic, and Hydrogen Storage Properties via Atomistic Simulations JM Gallmetzer, J Gamper, S Kröll, TS Hofer The Journal of Physical Chemistry C 129 (11), 5645-5655 , 2025 2025 Citations: 4
Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr‐Compounds for Biomedical and Material Science Applications A Penz, J Gamper, JM Gallmetzer, FRS Purtscher, TS Hofer Journal of Computational Chemistry 46 (14), e70140 , 2025 2025 Citations: 3
Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy J Gamper, JM Gallmetzer, RV Listyarini, AKH Weiss, TS Hofer Journal of Chemical Theory and Computation 21 (1), 102-113 , 2024 2024 Citations: 1
K0. 72Na1. 71Ca5. 79Si6O19–the first oligosilicate based on [Si6O19]-hexamers and its stability compared to cyclosilicates V Kahlenberg, H Krüger, S Garber, B Krüger, E Libowitzky, S Kröll, ... Structural Science 80 (5) , 2024 2024 Citations: 1
Tackling Orientational Isomerism in Metal–Organic Frameworks Comprising Low‐Symmetry Linker Molecules via Simulated Annealing Featuring a Neural Network Potential BE Hörfarter, S Seiwald, C Hofstötter, A Penz, JM Gallmetzer, TS Hofer Journal of Computational Chemistry 47 (9), e70349 , 2026 2026
DFTB Parametrization at the Example of Platinum—Implementation, Validation and Practical Considerations FRS Purtscher, A Penz, JM Gallmetzer, J Gamper, TS Hofer Journal of Computational Chemistry 47 (7), e70342 , 2026 2026
Metal–Organic Framework Flexibility Boosting Atmospheric Water Harvesting by a Zinc-Based Glycine–Glyoxime–Histidine Framework F Keshavarz, S Kröll, J Gamper, JM Gallmetzer, TS Hofer, N Rezaei, ... Chemistry of Materials 38 (5), 2184-2200 , 2026 2026
