Publications

Publications 2024

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, A.: Editor - Meteorologische Zeitschrift, 2021-01-01 on-going. (Web link)
Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Fischer, Anna-Lena M.; Tichy, Anna; Kokot, Janik; Hörschinger, Valentin J.; Wild, Robert; Riccabona, Jakob; Löffler, Johannes; Waibl, Franz; Quoika, Patrick K.; Gschwandtner, Philipp; Forli, Stefano; Ward, Andrew B.; Liedl, Klaus R.; Zacharias, Martin; Fernandez-Quintero, Monica (2024): The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics.
In: Journal of Chemical Theory and Computation 20/5, pp. 2321 - 2333. (DOI) (Web link)
Fix, F.; Mayr, G. J.; Zeileis, A.; Stucke, I. K.; Stauffer, R. (in press): Atmospheric Deserts: Detection and Consequences.
In: Weather and Climate Dynamics.
Maihom, T.; Sittiwong, J.; Probst, M.; Boekfa, B.; Wattanakit, J.; Limtrakul, J. (2024): Predicting transition state and activation energies in n-hexane cracking over zeolites: Combined DFT calculations and estimations with the SISSO method.
In: Journal Of Catalysis 437, Nr. 115656. (DOI) (Web link)
Nilwanna, K.; Sittiwong, J.; Srifa, P.; Boekfa, B.; Treesukol, P.; Probst, M.; Maihom, T.; Limtrakul, J. (2024): Theoretical insights into poly(ethylene terephthalate) glycolysis catalyzed by acid-base pairs in Zn-supported MOF-808 metal-organic framework.
In: Chemical Physics Letters 836, No. 141034. (DOI) (Web link)
Poduval, P. P.; Scheurer, M. S. (2024): Vestigial singlet pairing in a fluctuating magnetic triplet superconductor: Applications to graphene moiré systems.
In: Nature Communications 15, No. 1713. (DOI) (Web link)
Romero, J.; Limão-Vieira, P.; Hermansson, K.; Probst, M. (2024): A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.
In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 128/6, pp. 1163 - 1172. (DOI) (Web link)
Romero, J.; Limão-Vieira, P.; Maihom, T.; Hermansson, K.; Probst, M. (2024): A polarizable valence electron density based force field for high-energy interactions between atoms and molecules.
In: The Journal of Chemical Physics 160/23, pp. 235101-1 - 235101-15. (DOI) (Web link)
Shermukhamedov, S.; Mamurjonova, D.; Maihom, T.; Probst. M. (2024): Structure to Property: Chemical Element Embeddings for Predicting Electronic Properties of Crystals.
In: Journal of Chemical Information and Modeling 64/15, pp. 5762 - 5770. (DOI) (Web link)
Sittiwong, J.; Maihom, T.; Wansa, C.; Probst, M.; Limtrakul, J. (2024): Theoretical study of fructose adsorption and conversion to trioses on metal?organic frameworks.
In: Physical Chemistry Chemical Physics 26/14, pp. 11105 - 11113. (DOI) (Web link)
Stauffer, R.; Zeileis, A. (2024): colorspace: A Python Toolbox for Manipulating and Assessing Colors and Palettes.
In: Journal of Open Source Software 9/102, No. 7120. (DOI) (Web link)
Stauffer, R; Zeileis, A; Mayr, G. J. (2024): Long-Term Foehn Reconstruction Combining Unsupervised and Supervised Learning.
In: International Journal Of Climatology 44/16, pp. 5890 - 5901. (DOI) (Web link)

Publications 2023

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, A.: Editor - Meteorologische Zeitschrift, 2021-01-01 on-going. (Web link)
Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Chen, C.; Bornet, G.; Bintz, M.; Emperauger, G.; Leclerc, L.; Liu, V. S.; Scholl, P.; Barredo, D.; Hauschild, J.; Chatterjee, S.; Schuler, M.; Laeuchli, A. M.; Zaletel, M. P.; Lahaye, T.; Yao, N. Y.; Browaeys, A. (2023): Continuous symmetry breaking in a two-dimensional Rydberg array.
In: Nature 616, pp. 691 - 695. (DOI) (Web link)
Christos, M.; Luo, Z.-X.; Shackleton, H.; Zhang, Ya-Hui; Scheurer, M. S.; Sachdev, S. (2023): A model of d-wave superconductivity, antiferromagnetism, and charge order on the square lattice.
In: PNAS. Proceedings of the National Academy of Sciences 120/21, Nr. e2302701120. (DOI) (Web link)
D'Emidio, J.; Eberharter, A. A.; Läuchli, A. M. (2023): Diagnosing weakly first-order phase transitions by coupling to order parameters.
In: SciPost Physics 15, No. 061. (DOI) (Web link)
Jeevapong, W.; Sittiwong, J.; Probst, M.; Boekfa, B.; Wattanakit, C.; Maihom, T.; Limtrakul, J. (2023): Density Functional and Coupled Cluster Study on the Conversion of Ethanol to Acetaldehyde on Isolated Zinc Sites Supported on Dealuminated BEA Zeolite.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 127/18, pp. 8473 - 8481. (DOI) (Web link)
Kataria, A.; Verezhak, J. A. T.; Prakash, O.; Kushwaha, R. K.; Thamizhavel, A.; Ramakrishnan, S.; Scheurer, M. S.; Hillier, A. D.; Singh, R. P. (2023): Time-reversal symmetry breaking in superconducting low-carrier-density quasi-skutterudite Lu3Os4Ge13.
In: Physical Review B (Condensed Matter) 107/10, No. L100506. (Web link)
Krongkwan, N.; Jarinya, S.; Bundet, B.; Piti, T.; Boonya-udtayan, S.; Probst, M.; Maihom, T.; Limtrakul, J. (2023): Aluminum-based metal organic framework support metal(II)-hydride as catalyst for the hydrogenation of carbon dioxide to formic acid: A computational study.
In: Molecular Catalysis 541, Nr. 113116. (DOI) (Web link)
Morissette, E.; Lin, J.-X.; Liu, S.; Rhodes, D.; Watanabe, K.; Taniguchi, T.; Hone, J.; Scheurer, M. S.; Lilly, M.; Mounce, A.; Li, J.I.A. (2023): Electron spin resonance and collective excitations in magic-angle twisted bilayer graphene.
In: Nature Physics 19/8, pp. 1156 - 1162. (DOI) (Web link)
Prein, A.F.; Ban, N.; Ou, T.; Tang, J.; Sakaguchi, K; Collier, E.; et al. (2023): Towards Ensemble-Based Kilometer-Scale Climate Simulations over the Third Pole Region.
In: Climate Dynamics 60, pp. 4055 - 4081. (DOI) (Web link)
Reiter, E.; Wiesenberger, M.; Held, M.; Zarate-Segura, G.W.; Kendl, A. (2023): Non-trace full-F gyro-fluid interchange impurity advection.
In: Journal of Plasma Physics 89/1, No. 905890110. (Full-text) (DOI) (Web link)
Scammell, H. D.; Scheurer, M. S. (2023): Tunable Superconductivity and Möbius Fermi Surfaces in an Inversion-Symmetric Twisted van der Waals Heterostructure.
In: Physical Review Letters 130/6, Nr. 066001. (DOI) (Web link)
Schuler, M.; Henry, L.-P.; Lu, Y.-M.; Läuchli, A. M. (2023): Emergent XY* transition driven by symmetry fractionalization and anyon condensation.
In: SciPost Physics 14/1, No. 001. (DOI) (Web link)
Shermukhamedov, S.; Probst, M. (2023): Sputtering from rough tungsten surfaces: Data-driven molecular dynamics simulations.
In: Physics of Plasmas 30/12, No. 123901. (Full-text) (DOI) (Web link)
Sobral, J. A.; Obernauer, S.; Turkel, S.; Pasupathy, A. N.; Scheurer, M. S. (2023): Machine Learning Microscopic Form of Nematic Order in twisted double-bilayer graphene.
In: Nature Communications 14/1, p. No 5012. (DOI) (Web link)
Teng, Y.; Sachdev, S.; Scheurer, M. S. (2023): Classifying topological neural network quantum states via diffusion maps.
In: Physical Review B (Condensed Matter) 108/20, p. No 205152. (DOI) (Web link)
Wilhelm, P.; Lang, T. C.; Scheurer, M. S.; Läuchli, A. M. (2023): Non-coplanar magnetism, topological density wave order and emergent symmetry at half-integer filling of moiré Chern bands.
In: SciPost Physics 14, No. 040. (DOI) (Web link)

Journal Article (Review)

Anirudh, R.; Archibald, R.; Asif, M.S.; ..., ...; Chen, L.; Probst, M.; et al (2023): 2022 Review of Data-Driven Plasma Science.
In: IEEE Transactions on Plasma Science 51/7, pp. 1750 - 1838. (DOI) (Web link)

Proceedings Article (Abstract)

Stauffer, Reto; Mayr, Georg J.; Zeileis, Achim (2023): Long-term foehn reconstruction combining unsupervised and supervised learning.
In: Bergherr, Elisabeth; Groll, Andreas; Mayr, Andreas (Eds.): Proceedings of the 37th International Workshop on Statistical Modelling (IWS2023). 16.7. - 21.7.2023, Dortmund. Dortmund: Technische Universität Dortmund., ISBN 978-3-947323-42-5, pp. 628 - 631. (Web link)

Publications 2022

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, A.: Editor - Meteorologische Zeitschrift, 2021-01-01 on-going. (Web link)
Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Läuchli, A. M.: Mitglied des Editorial Colleges - SciPost Physics, 2019-03-01 - 2022-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Arushi, .; Kushwaha, R. K.; Singh, D.; Hillier, A. D.; Scheurer, M. S.; Singh, R. P. (2022): Time-reversal symmetry breaking in the superconducting state of ScS.
In: Physical Review B (Condensed Matter) 106/2, Nr. L020504. (DOI) (Web link)
Christos, M.; Sachdev, S.; Scheurer, M. S. (2022): Correlated insulators, semimetals, and superconductivity in twisted trilayer graphene.
In: Physical Review X 12/2, No. 021018. (DOI) (Web link)
Dür, Arne; Huber, Nicole; Röck, Alexander; Berger, Cordula; Amory, Christina; Parson, Walther (2022): Post hoc deconvolution of human mitochondrial DNA mixtures by EMMA 2 using fine-tuned Phylotree nomenclature.
In: Computational and Structural Biotechnology Journal 20, pp. 3630 - 3638. (DOI) (Web link)
Gerhard P. Aigner, G.P.; Pittl, V.; Fiechtner, B.; Egger, B.; Srut, M.; Höckner, M. (2022): Common mechanisms cannot explain time- and dose-dependent DNA methylation changes in earthworms exposed to cadmium.
In: Science of the Total Environment 812, No. 151468. (DOI) (Web link)
Giorgi, F.; Coppola, E.; Jacob, D.; ..., ...; Ban, N.; et al. (2022): The CORDEX-CORE EXP-I initiative: Description and highlight results from the initial analysis.
In: Bulletin Of The American Meteorological Society 103/2, pp. E293 - E310. (DOI) (Web link)
Hasik, J.; Mbeng, G.; Capponi, S.; Becca, F.; Läuchli, A.M. (2022): Symmetric projected entangled-pair states analysis of a phase transition in coupled spin-12 ladders.
In: Physical Review B (Condensed Matter) 106/12, Nr. 125154. (DOI) (Web link)
Heller, J.; Cunningham, E.M.; Hartmann, J.C.; van der Linde, C.; Ončák, M.; Beyer, M.K. (2022): Size-Dependent H and H2 Formation by Infrared Multiple Photon Dissociation Spectroscopy of Hydrated Vanadium Cations, V+(H2O)n, n = 3–51.
In: Physical Chemistry Chemical Physics 24/24, pp. 14699 - 14708. (Full-text) (DOI) (Web link)
Krenkel, E. H.; Tanatar, M. A.; Konczykowski, M.; Grasset, R.; Timmons, E. I.; Ghimire, S.; Joshi, K. R.; Lee, Y.; Ke, L.; Chen, S.; Petrovic, C.; Orth, P. P.; Scheurer, M. S.; Prozorov, R. (2022): Unconventional pairing in (Ca,Sr)3(Ir,Rh)4Sn13 superconductors revealed by controlling disorder.
In: Physical Review B (Condensed Matter) 105/9, Nr. 094521. (DOI) (Web link)
Kumar, S.; Romero, J.; Probst, M.; Maihom, T.; Garcia, O.; Limão-Vieira, P. (2022): Sensing the ortho Positions in C6Cl6 and C6H4Cl2 from Cl2- Formation upon Molecular Reduction.
In: Molecules 27/15, Nr. 4820. (DOI) (Web link)
Lin, J.-X.; Siriviboon, P.; Scammell, H. D.; Liu, S.; Rhodes, D.; Watanabe, K.; Taniguchi, T.; Hone, J.; Scheurer, M. S.; Li, J.I.A. (2022): Zero-field superconducting diode effect in twisted trilayer graphene.
In: Nature Physics 18, pp. 1221 - 1227. (DOI) (Web link)
Maihom, T.; Sittiwong, J.; Probst, M.; Limtrakul, J. (2022): Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium?sulfur batteries using density functional theory.
In: Physical Chemistry Chemical Physics 24/15, pp. 8604 - 8623. (DOI) (Web link)
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, pp. 1019 - 1031. (DOI) (Web link)
Rakcheev, A.; Läuchli, A. M. (2022): Dynamics of a pair of magnetic dipoles with nonreciprocal interactions due to a moving conductor.
In: Physical Review B (Condensed Matter) 106/17, Nr. 174435. (DOI) (Web link)
Rakcheev, A.; Läuchli, A. M. (2022): Estimating heating times in periodically driven quantum many-body systems via avoided crossing spectroscopy.
In: Physical Review Research 4, No. 043174. (DOI) (Web link)
Romero, J.; Limão-Vieira, P.; Probst, M. (2022): Electron-impact ionization cross sections of small molecules containing Fe and Cr.
In: Journal of Physics: Condensed Matter 34/37, Nr. 374001. (Full-text) (DOI) (Web link)
Rubio-Verdú, C.; Turkel, S.; Song, L.; Klebl, L.; Samajdar, R.; Scheurer, M. S.; Venderbos, J. W. F.; Watanabe, K.; Taniguchi, T.; Ochoa, H.; Xian, L.; Kennes, D.; Fernandes, R. M.; Rubio, Á.; Pasupathy, A. N. (2022): Moiré nematic phase in twisted double bilayer graphene.
In: Nature Physics 18, pp. 196 - 202. (DOI) (Web link)
Saigger, Manuel; Gohm, Alexander (2022): Is it north or west foehn? A Lagrangian analysis of Penetration and Interruption of Alpine Foehn intensive observation period 1 (PIANO IOP 1).
In: Weather and Climate Dynamics 3/1, pp. 279 - 303. (DOI) (Web link)
Samajdar, R.; Teng, Y.; Scheurer, M. S. (2022): Moiré phonons and impact of electronic symmetry breaking in twisted trilayer graphene.
In: Physical Review B (Condensed Matter) 106, Nr. L201403. (DOI) (Web link)
Scammell, H. D.; Li, J.I.A.; Scheurer, M. S. (2022): Theory of zero-field superconducting diode effect in twisted trilayer graphene.
In: 2D Materials 9/2, Nr. 025027. (DOI) (Web link)
Shermukhamedov, S.; Chen, L.; Nazmutdinov, R.; Probst, M. (2022): Sputtering and reflection from a beryllium surface: effects of hydrogen isotope mass, impact position and surface binding energy.
In: Nuclear Fusion 62/6, No. 066024. (Full-text) (DOI) (Web link)
Shermukhamedov, S.; Probst, M. (2022): Modelling the impact of argon atoms on a tungsten surface.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 76/9, No. 169. (Full-text) (DOI) (Web link)
Sirica, N.; Orth, P. P.; Scheurer, M. S.; Dai, Y. M.; Lee, M.-C.; Padmanabhan, P.; Mix, L. T.; Teitelbaum, S. W.; Trigo, M.; Zhao, L. X.; Chen, G. F.; Xu, B.; Shen, B.; Hu, C.; Lee, C.-C.; Lin, H.; Cochran, T. A.; Trugman, S. A.; Zhu, J.-X.; Hasan, M. Z.; Ni, N.; Qiu, X. G.; Taylor, A. J.; Yarotski, D. A.; Prasankumar, R. P. (2022): Photocurrent-driven transient symmetry breaking in the Weyl semimetal TaAs.
In: Nature Materials 21, pp. 62 - 66. (DOI) (Web link)
Sittiwong, J.; Hiruntrakool, K.; Rasrichai, A.; Opasmongkolchai, O.; Srifa, P.; Nilwanna, K.; Maihom, T.; Probst, M.; Limtrakul, J. (2022): Insights into glyphosate adsorption on Lewis acidic zeolites from theoretical modelling.
In: MICROPOROUS AND MESOPOROUS MATERIALS 341, Nr. 112083. (DOI) (Web link)
Turkel, S.; Swann, J.; Zhu, Z.; Christos, M.; Watanabe, K.; Taniguchi, T.; Sachdev, S.; Scheurer, M. S.; Kaxiras, E.; Dean, C. R.; Pasupathy, A. N. (2022): Orderly disorder in magic-angle twisted trilayer graphene.
In: Science 376, No. 6589. (DOI) (Web link)
Umek, L.; Gohm, A.; Haid, M.; Ward, H.; Rotach, M. W. (2022): Influence of grid resolution of large-eddy simulations on foehn-cold pool interaction.
In: Quarterly Journal of the Royal Meteorological Society 148/745, pp. 1840 - 1863. (Full-text) (DOI) (Web link)
Ward, H. C.; Rotach, M.; Gohm, A.; Graus, M.; Karl, T.; Haid, M.; Umek, L.; Muschinski, T. (2022): Energy and mass exchange at an urban site in mountainous terrain – the Alpine city of Innsbruck.
In: Atmospheric Chemistry and Physics 22/10, pp. 6559 - 6593. (DOI) (Web link)
Wein, Lukas; Wurst, Klaus; Magauer, Thomas (2022): Total Synthesis and Late-Stage C–H Oxidations of ent-Trachylobane Natural Products.
In: Angewandte Chemie International Edition 61/3, No. e202113829. (DOI) (Web link)
Weiß, Cornelius; Gohm, Alexander; Rotach, Mathias Walter; Minda, Thomas Torora (2022): Dynamics of gap winds in the Great Rift Valley, Ethiopia: emphasis on strong winds at Lake Abaya.
In: Weather and Climate Dynamics 3/3, pp. 1003 - 1019. (DOI) (Web link)

Other Publications

Electronic Publication (Preprint)

Siriviboon, P.; Lin, J.-X.; Liu, X.; Scammell, H. D.; Liu, S.; Rhodes, D.; Watanabe, K.; Taniguchi, T.; Hone, J.; Scheurer, M. S.; Li, J.I.A. (2022): A new flavor of correlation and superconductivity in small twist-angle trilayer graphene. (Web link)

Publications 2021

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, A.: Editor - Meteorologische Zeitschrift, 2021-01-01 on-going. (Web link)
Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Läuchli, A. M.: Mitglied des Editorial Colleges - SciPost Physics, 2019-03-01 - 2022-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Arushi, .; Singh, D.; Hillier, A. D.; Scheurer, M. S.; Singh, R. P. (2021): Time-reversal symmetry breaking and multigap superconductivity in the noncentrosymmetric superconductor La7Ni3.
In: Physical Review B (Condensed Matter) 103/17, No. 174502. (DOI) (Web link)
Baloglou, A.; Pritzi, M.; Pascher, T.F.; Hartmann, J.C.; Grutza, M.-L.; Ončák, M.; Kurz, P.; Beyer, M.K. (2021): Proton Transfer Reactivity of Molybdenum Oxysulfide Dianions [Mo2O2S6]2– and [Mo2O2S5]2–: The Role of Coulomb Barriers.
In: International Journal of Mass Spectrometry 464, No. 116558. (Full-text) (DOI) (Web link)
Ban, N.; Caillaud, C.; Coppola, E.; ..., ...; Zander, M. J.; et al (2021): The first multi-model ensemble of regional climate simulations at kilometer-scale resolution, part I: evaluation of precipitation.
In: Climate Dynamics 57, pp. 275 - 302. (Full-text) (DOI) (Web link)
Berthusen, N.; Sizyuk, Y.; Scheurer, M. S.; Orth, P. (2021): Learning crystal ﬁeld parameters using convolutional neural networks.
In: SciPost Physics 11/1, Nr. 011. (DOI) (Web link)
Chen, L.; Kaiser, A.; Probst, M.; Shermukhamedov, S. (2021): Sputtering of the beryllium tungsten alloy Be2W by deuterium atoms: molecular dynamics simulations using machine learned forces.
In: Nuclear Fusion 61/1, No. 016031. (Full-text) (DOI) (Web link)
Chen, L.; Probst, A.; Kaiser, A.; Süß, D.; Mauracher, A.; Maihom, T.; Probst, M. (2021): Combinations of density functionals for accurate molecular properties of Be/W/H compounds. Ionenphysik u. Angewandte Physik (74400).
In: Nuclear Materials and Energy 28, No. 101126. (DOI) (Web link)
Cunningham, E.M.; Taxer, T.; Heller, J.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2021): Asymmetric Solvation of the Zinc Dimer Cation Revealed by Infrared Multiple Photon Dissociation Spectroscopy of Zn2+(H2O)n (n = 1–20).
In: International Journal of Molecular Sciences 22/11, No. 6026. (Full-text) (DOI) (Web link)
De la Torre, A.; Seyler, K. L.; Zhao, L.; Di Matteo, S.; Scheurer, M. S.; Li, Y.; Yu, B.; Greven, M.; Sachdev, S.; Norman, M. R.; Hsieh, D. (2021): Mirror symmetry breaking in a model insulating cuprate.
In: Nature Physics 17/7, pp. 777 - 781. (DOI) (Web link)
De Temmerman, G.; Heinola, K.; Borodin, D.; Brezinsek, S.; Doerner, R. P.; Rubel, M.; Fortuna-Zalesna, E.; Linsmeier, Ch.; Nishijima, D.; Nordlund, K,; Probst, M.; Romazanov, J.; Safi, E.; Schwarz-Selinger, Th.; Widdowson, A.; Braams, B. J.; Chung, H-K.; Hill, Ch. (2021): Data on erosion and hydrogen fuel retention in Beryllium plasma-facing materials.
In: Nuclear Materials and Energy 27, No. 100994. (DOI) (Web link)
Gschwandtner, Philipp; Hirsch, Alexander; Thoman, Peter; Zangerl, Peter; Jordan, Herbert; Fahringer, Thomas (2021): The Cluster Coffer: Teaching HPC on the Road.
In: Journal of Parallel and Distributed Computing 155, pp. 50 - 62. (Full-text) (DOI) (Web link)
Hagelberg, F.; Rodrigues, R.; Probst, M.; Khavryuchenko, O. (2021): Half-Metallic Devices from Armchair Graphene Nanoribbons with Transition Metal Guest Atoms.
In: ChemistrySelect 6/3, pp. 347 - 358. (DOI) (Web link)
Haut, F.L.; Habiger, L.; Wein, K.; Wurst, K.; Podewitz, M.; Magauer, T. (2021): Rapid Assembly of Tetrasubstituted Furans via Pummerer-type Rearrangement.
In: Journal of the American Chemical Society 143, pp. 1216 - 1223. (Full-text) (DOI) (Web link)
Haut, Franz-Lucas; Feichtinger, Niklas J.; Plangger, Immanuel; Wein, Lukas A.; Müller, Mira; Streit, Tim-Niclas; Wurst, Klaus; Podewitz, Maren; Magauer, Thomas (2021): Synthesis of Pyrroles via Consecutive 6π-Electrocyclization/Ring-Contraction of Sulfilimines.
In: Journal of the American Chemical Society 143/24, pp. 9002 - 9008. (DOI) (Web link)
Heim, C.; Hentgen, L.; Ban, N.; Schär, C. (2021): Inter-model variability in convection- resolving simulations of subtropical marine low clouds.
In: Journal of the Meteorological Society of Japan 99, pp. 1271 - 1295. (DOI) (Web link)
Heller, J.; Pascher, T.F.; van der Linde, C.; Ončák, M.; Beyer, M.K. (2021): Photochemical Hydrogen Evolution at Metal Centers Probed with Hydrated Aluminum Cations, Al+(H2O)n, n = 1–10.
In: Chemistry - A European Journal 27/66, pp. 16367 - 16376. (Full-text) (DOI) (Web link)
Horak, J.; Hofer, M.; Gutmann, E.; Gohm, A.; Rotach, M. W. (2021): A process-based evaluation of the Intermediate Complexity Atmospheric Research Model (ICAR) 1.0.1.
In: Geoscientific Model Development 14/3, pp. 1657 - 1680. (DOI) (Web link)
Larrea Jiménez, J.; Crone, S. P. G.; Fogh, E.; Zayed, M. E.; Lortz, R.; Pomjakushina, E.; Conder, K.; Läuchli, A. M.; Weber, L.; Wessel, S.; Honecker, A.; Normand, B.; Rüegg, Ch.; Corboz, P.; Rønnow, H. M.; Mila, F. (2021): A quantum magnetic analogue to the critical point of water.
In: Nature 592, pp. 370 - 375. (DOI) (Web link)
Maeboonruan, N.; Boekfa, B.; Maihom, T.; Treesukol, P.; Kongpatpanich, K.; Namuangruk, S.; Probst, M.; Limtrakul, J. (2021): Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H‑ZSM‑5 zeolite: an embedded ONIOM study.
In: Journal of Molecular Modeling 27/12, No. 354. (DOI) (Web link)
Münst, M.G.; Ončák, M.; Beyer, M.K.; van der Linde, C. (2021): Infrared Spectroscopy of CO3˙−(H2O)1,2 and CO4˙−(H2O)1,2.
In: The Journal of Chemical Physics 154, No. 084301. (Full-text) (DOI) (Web link)
Nazmutdinov, R.; Dudkina, J.; Zinkicheva, T.; Budnikova, Y.; Probst, M. (2021): Ligand and solvent effects on the kinetics of the electrochemical reduction of Ni(II) complexes: Experiment and quantum chemical modeling.
In: Electrochimica Acta 395, No. 139138. (DOI) (Web link)
Pascher, T.F.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2021): Spectroscopy and Photochemistry of Copper Nitrate Cluster.
In: Physical Chemistry Chemical Physics 23/16, pp. 9911 - 9920. (Full-text) (DOI) (Web link)
Pichelli, E.; Coppola, E.; Sobolowski, S.; Ban, N.; ..., ...; Vegera-Temprado, J.; et al (2021): The first multi-model ensemble of regional climate simulations at kilometer-scale resolution part 2: historical and future simulations of precipitation.
In: Climate Dynamics 56/11-12, pp. 3581 - 3602. (DOI) (Web link)
Romero, J.; Maihom, T.; Limao-Vieira, P.; Probst, M. (2021): Electronic structure and reactivity of tirapazamine as a radiosensitizer.
In: Journal of Molecular Modeling 27, Nr. 177. (Full-text) (DOI) (Web link)
Samajdar, R.; Scheurer, M. S.; Turkel, S.; Rubio-Verdú, C.; Pasupathy, A.; Venderbos, J.; Fernandes, R. (2021): Electric-ﬁeld-tunable electronic nematic order in twisted double-bilayer graphene.
In: 2D Materials 8/3, No. 034005. (DOI) (Web link)
Sayyad, S.; Yu, J.; Grushin, A. G.; Sieberer, L. M. (2021): Entanglement Spectrum Crossings Reveal non-Hermitian Dynamical Topology.
In: Physical Review Research 3/3, Nr. 033022. (DOI) (Web link)
Scholl, P.; Schuler, M.; Williams, H. J.; Eberharter, A. A.; Barredo, D.; Schymik, K.-N.; Lienhard, V.; Henry, L.-P.; Lang, T. C.; Lahaye, T.; Läuchli, A. M.; Browaeys, A. (2021): Quantum simulation of 2D antiferromagnets with hundreds of Rydberg atoms.
In: Nature 595, pp. 233 - 238. (DOI) (Web link)
Schuler, M.; Hesselmann, S.; Whitsitt, S.; Lang, T. C.; Wessel, S.; Läuchli, A. M. (2021): Torus spectroscopy of the Gross-Neveu-Yukawa quantum field theory: Free Dirac versus chiral Ising fixed point.
In: Physical Review B (Condensed Matter) 103/12, No. 125128. (DOI) (Web link)
Serifi, A.; Günther, T.; Ban, N. (2021): Spatio-Temporal Downscaling of Climate Data Using Convolutional and Error-Predicting Neural Networks.
In: Frontiers in Climate 3, Nr. 656479. (DOI) (Web link)
Shermukhamedov, S.; Chen, L.; Nazmutdinov, R.; Kaiser, A.; Probst, M. (2021): Modelling the sputtering and reflection from a beryllium surface: atomistic analysis.
In: Nuclear Fusion 61/8, No. 086013. (Full-text) (DOI) (Web link)
Shermukhamedov, S.; Nazmutdinov, Renat R.; Bronshtein, M.; Probst, M. (2021): Confinement Effect on Heterogeneous Electron Transfer in Aqueous Solutions inside Conducting Nanotubes.
In: ChemElectroChem 8/3, pp. 563 - 569. (DOI)
Singh, J.; Scheurer, M. S.; Arora, V. (2021): Conditional generative models for sampling and phase transition indication in spin systems.
In: SciPost Physics 11/2, Nr. 043. (DOI) (Web link)
Sittiwong, J.; Jaturajamrenchai, T.; Wongkampuan, P.; Somwatcharajit, S.; Impeng?, S.; Maihom, T.; Probst, M.; Limtrakul, J. (2021): Modulating the Catalytic Activity of Metal-Organic Frameworks for CO Oxidation with N2O through an Oriented External Electric Field.
In: Molecular Catalysis 516, Nr. 111970. (DOI) (Web link)
Stiperski, I.; Katul, G. G.; Calaf, M., (2021): Universal Return to Isotropy of Inhomogeneous Atmospheric Boundary Layer Turbulence.
In: Physical Review Letters 126/19, Nr. 194501. (DOI) (Web link)
Stiperski, Ivana; Chamecki, M.; Calaf., M, (2021): Anisotropy of Unstably Stratified Near-Surface Turbulence.
In: Boundary-Layer Meteorology 180, pp. 363 - 384. (DOI) (Web link)
Timms, C. I.; Sieberer, L. M.; Kolodrubetz, M. H. (2021): Quantized Floquet topology with temporal noise.
In: Physical Review Letters 127/27, Nr. 270601. (DOI) (Web link)
Umek, L.; Gohm, A.; Haid, M.; Ward, H. C.; Rotach, M. W. (2021): Large‐eddy simulation of foehn–cold pool interactions in the Inn Valley during PIANO IOP 2.
In: Quarterly Journal of the Royal Meteorological Society 147/735 (Part B), pp. 944 - 982. (DOI) (Web link)
Wilhelm, P.; Lang, T. C.; Läuchli, A. M. (2021): Interplay of fractional Chern insulator and charge density wave phases in twisted bilayer graphene.
In: Physical Review B (Condensed Matter) 103/12, No. 125406. (DOI) (Web link)
Zeman, C.; Wedi, N. P.; Dueben, P. D.; Ban, N.; Schär, C. (2021): Model intercomparison of COSMO 5.0 and IFS 45r1 at kilometer-scale grid spacing.
In: Geoscientific Model Development 14/7, pp. 4617 - 4639. (DOI) (Web link)
Zhang, Y.; Teng, Y.; Samajdar, R.; Sachdev, S.; Scheurer, M. S. (2021): Phonon Hall viscosity from phonon-spinon interactions.
In: Physical Review B (Condensed Matter) 104/3, No. 035103. (DOI) (Web link)

Journal Article (Other)

Heller, Jakob; Pascher, Tobias F.; van der Linde, C.; Ončák, Milan; Beyer, Martin K. (2021): Cover Feature: Photochemical Hydrogen Evolution at Metal Centers Probed with Hydrated Aluminum Cations, Al+(H2O)n, n = 1–10.
In: Chemistry - A European Journal 27/66, p. 16273. (DOI) (Web link)
Sammon, M.S.; Biewend, M.; Michael, P.; Schirra, S.; Ončák, M.; Binder, W.H.; Beyer, M.K. (2021): Cover Feature: Activation of a Copper Biscarbene Mechano-Catalyst Using Single-Molecule Force Spectroscopy Supported by Quantum Chemical Calculations.
In: Chemistry - A European Journal 27/34, p. 8602. (DOI) (Web link)

Journal Article (Reprint)

Baloglou, A.; Plattner, M.; Ončák, M.; Grutza, M.-L.; Kurz, P.; Beyer, M.K. (2021): [Mo3S13]2− als Modellsystem für die katalytische Wasserstoffentwicklung durch MoSx: Untersuchung der Protonierungsstellen in der Gasphase durch Infrarot-Mehrphotonendissoziationsspektroskopie.
In: Angewandte Chemie 133/10, pp. 5133 - 5137. (Full-text) (DOI) (Web link)

Proceedings Article (Full Paper)

Gschwandtner, Philipp; Kissmann, Ralf; Huber, David; Salzmann, Philip; Knorr, Fabian; Thoman, Peter; Fahringer, Thomas (2021): Porting Real-World Applications to GPU Clusters: A Celerity and Cronos Case Study.
In: Proceedings of the IEEE 17th International Conference on eScience (eScience 2021). IEEE Conference eXpress Publishing., ISBN 978-1-6654-4708-9, pp. 90 - 98. (DOI) (Web link)

Proceedings Article (Abstract)

Fosser, G.; Adinolfi, M.; Ban, N. et al. (2021): Can Convection‐Permitting Models really Offer Promise of More Certain Extreme Rainfall Projections?
In: EGUsphere: EGU - General Assembly 2021 - Book of Abstracts. 19.-30.04.2021. Göttingen: Copernicus., EGU21-11001. (DOI) (Web link)

Translations

Journal Article (Translation)

Heller, J.; Tang, W. K.; Cunningham, E. M.; Demissie, E. G.; van der Linde, C.; Lam, W. K.; Ončák, M.; Siu, C.-K.; Beyer, M. K. (2021): Auf zur Wasserstoffentwicklung: Das Infrarot-Spektrum von hydratisiertem Aluminiumhydrid-Hydroxid HAlOH+(H2O)n-1, n = 9-14.
In: Angewandte Chemie 133/31, pp. 16994 - 16999. (Full-text) (DOI) (Web link)

Other Publications

Electronic Publication, Scientific

Tekin, Adem; Durak, Ahmet Tuncer; Piechurski, Christelle; Kalizan, Damian; Sungur, Fethiye Aylin; Robertsén, Frederik; Gschwandtner, Philipp (2021): State-of-the-Art and Trends for Computing and Interconnect Network. In: PRACE. (Web link)

Publications 2020

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Läuchli, A. M.: Mitglied des Editorial Colleges - SciPost Physics, 2019-03-01 - 2022-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Barwa, E.; Pascher, T.F.; Ončák, M; van der Linde, C.; Beyer, M.K. (2020): Carbon Dioxide Activation at Metal Centers: Evolution of Charge Transfer from Mg+ to CO2 in [MgCO2(H2O)n]+, n = 0–8.
In: Angewandte Chemie International Edition 59/19, pp. 7467 - 7471. (Full-text) (DOI) (Web link)
Barwa, Erik; Ončák, Milan; Pascher, Tobias; Herburger, Andreas; van der Linde, Christian; Beyer, Martin (2020): Infrared Multiple Photon Dissociation Spectroscopy of Hydrated Cobalt Anions Doped with Carbon Dioxide CoCO2(H2O)(n)(-), n=1-10, in the C-O Stretch Region.
In: Chemistry - A European Journal 26/5, pp. 1074 - 1081. (Full-text) (DOI) (Web link)
Boos, C.; Ganahl, C.; Lajkó, M.; Nataf, P.; Läuchli, A. M.; Penc, K.; Schmidt, K. P.; Mila, F. (2020): Time-reversal symmetry breaking Abelian chiral spin liquid in Mott phases of three-component fermions on the triangular lattice.
In: Physical Review Research 2/2, No. 023098. (DOI) (Web link)
Chen, L; Sukuba, I.; Probst, M.; Kaiser, A. (2020): Iterative training set refinement enables reactive molecular dynamics via machine learned Forces.
In: Rsc Advances 10/8, pp. 4293 - 4299. (DOI)
Chen, Lei; Süß, Daniel; Sukuba, Ivan; Schauperl, Michael; Probst, Michael; Maihom, Thana; Kaiser, Alexander (2020): Performance of DFT functionals for properties of small molecules containing beryllium, tungsten and hydrogen.
In: Nuclear Materials and Energy 22, No. 100731. (DOI) (Web link)
Christos, M.; Sachdev, S.; Scheurer, M. S. (2020): Superconductivity, correlated insulators, and Wess-Zumino-Witten terms in twisted bilayer graphene.
In: PNAS. Proceedings of the National Academy of Sciences 117/47, pp. 29543 - 29554. (DOI) (Web link)
Dallinger, R.; Zerbe, O.; Baumann, C.; Egger, B.; Capdevila, M.; Palacios, Ò.; Albalat, R.; Calatayud, S.; Ladurner, P.; Schlick-Steiner, B.C.; Steiner, F.M.; Pedrini-Martha, V.; Lackner, R.; Lindner, H.; Dvorak, M.; Niederwanger, M.; Schnegg, R.; Atrian, S. (2020): Metallomics reveals a persisting impact of cadmium on the evolution of metal-selective snail metallothioneins.
In: Metallomics: integrated biometal science 12/5, pp. 702 - 720. (DOI) (Web link)
Hesselmann, S.; Honerkamp, C.; Wessel, S.; Lang, T. C. (2020): Quantifying the fragility of unprotected quadratic band crossing points.
In: Physical Review B (Condensed Matter) 101/7, No. 075128. (DOI) (Web link)
Jordan, Herbert; Gschwandtner, Philipp; Thoman, Peter; Zangerl, Peter; Hirsch, Alexander; Fahringer, Thomas; Heller, Thomas; Fey, Dietmar (2020): The AllScale Framework Architecture.
In: PARALLEL COMPUTING 99, No. 102648. (DOI) (Web link)
Lengyel, J.; Ončák, M.; Beyer, M.K. (2020): Chemistry of NOx and HNO3 Molecules with Gas‐Phase Hydrated O•− and OH− Ions.
In: Chemistry - A European Journal 26/35, pp. 7861 - 7868. (Full-text) (DOI) (Web link)
Lozano, A.I.; Maioli, L.S.; Pamplona, B.; Romero, J.; Mendes, M.; Ferreira da Silva, F.; Kossoski, F.; Probst, M.; Suess, D.; Bettega, M.H.F.; Garcia, G.; Limao-Vieira, P. (2020): Selective bond breaking of halothane induced by electron transfer in potassium collisions.
In: Physical Chemistry Chemical Physics 22/41, pp. 23837 - 23846. (DOI) (Web link)
Muñoz Mateo, A.; Rubo, Y. G.; Toikka, L. A. (2020): Long Josephson junctions with exciton-polariton condensates.
In: Physical Review B (Condensed Matter) 101/18, No. 184509. (DOI) (Web link)
O’Donnchaa, Fearghal; Iakymchukb, Roman; Akhrieva, Albert; Gschwandtner, Philipp; Thoman, Peter; Hellerd, Thomas; Aguilarb, Xavier; Dicheve, Kiril; Gillane, Charles; Markidis, Stefano; Laure, Erwin; Ragnolia, Emanuele; Vassiliadisa, Vassilis; Johnston, Michael; Jordan, Herbert; Fahringer, Thomas (2020): AllScale toolchain pilot applications: PDE based solvers using a parallel development environment.
In: Computer Physics Communications 251, No. 107089. (DOI) (Web link)
Pascher, T. F.; Barwa, E.; van der Linde, C.; Beyer, M. K.; Ončák, M. (2020): Photochemical activation of carbon dioxide in Mg+(CO2)(H2O)(0,1).
In: Theoretical Chemistry Accounts 139/8, No. 127. (Full-text) (DOI) (Web link)
Pascher, T.F.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2020): Infrared multiple photon dissociation spectroscopy of anionic copper formate clusters.
In: The Journal of Chemical Physics 153/18, No. 184301. (Full-text) (DOI) (Web link)
Pascher, T.F.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2020): UV/VIS spectroscopy of Copper Formate Clusters: Insight into Metal-Ligand Photochemistry.
In: Chemistry - A European Journal 26/37, pp. 8286 - 8295. (Full-text) (DOI) (Web link)
Romen, C.; Läuchli, A. M. (2020): Structure of Spin Correlations in High Temperature SU(N) Quantum Magnets.
In: Physical Review Research 2/4, No. 043009. (DOI) (Web link)
Schär, C.; Fuhrer, O.; Arteaga, A.; Ban, N.; Charpilloz, C.; Di Girolamo, S.; Hentgen, L.; Hoefer, T.; Lapillone, X.; Leutwyler, D.; Osterried, K.; Panosetti, D.; Ruedisuehli, S.; Schlemmer, L.; Schulthess, T.; Sprenger, M.; Ubbiali, S.; Wernli, H. (2020): Kilometer-scale climate models: Prospects and challenges.
In: Bulletin Of The American Meteorological Society 101/5, pp. E567 - E587. (DOI) (Web link)
Schuler, M.; De Bernardis, D.; Läuchli, A. M.; Rabl, P. (2020): The Vacua of Dipolar Cavity Quantum Electrodynamics.
In: SciPost Physics 9, No. 066. (DOI) (Web link)
Singh, D.; Scheurer, M. S.; Hillier, A. D.; Adroja, D. T.; Singh, R. P. (2020): Time-reversal-symmetry breaking and unconventional pairing in the noncentrosymmetric superconductor La7Rh3.
In: Physical Review B (Condensed Matter) 102/13, No. 134511. (DOI) (Web link)
Toikka, L. A. (2020): Disorder-induced two-body localised state in interacting quantum walks.
In: Physical Review B (Condensed Matter) 101, No. 064202. (DOI) (Web link)
Veerachart, P.; Maihom, T.; Probst, M.; Limtrakul, J. (2020): Dehydrogenation of ethanol to acetaldehyde withnitrous oxide over the metal?organic framework NU-1000: a density functional theory study.
In: Physical Chemistry Chemical Physics 22, pp. 13622 - 13628. (DOI) (Web link)
Vergara-Temprado, J.; Ban, N.; Panosetti, D.; Schlemmer, L.; Schär, C. (2020): Climate Models Permit Convection at Much Coarser Resolutions Than Previously Considered.
In: Journal Of Climate 133/5, pp. 1915 - 1933. (DOI) (Web link)
Wietek, A.; Läuchli, A. M. (2020): Valence bond solid and possible deconfined quantum criticality in an extended kagome lattice Heisenberg antiferromagnet.
In: Physical Review B (Condensed Matter) 102/2, No. 020411. (DOI) (Web link)

Journal Article (Reprint)

Barwa, E.; Pascher, T.F.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2020): Aktivierung von Kohlenstoffdioxid an Metallzentren: Entwicklung des Ladungstransfers von Mg .+ auf CO2 in [MgCO2(H2O)n].+, n=0–8. Prof.Dr. Dr.Gereon Niedner-Schatteburg zum 60. Geburtstag gewidmet.
In: Angewandte Chemie 132/19, pp. 7537 - 7541. (Full-text) (DOI) (Web link)

Publications 2019

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Läuchli, A. M.: Mitglied des Editorial Colleges - SciPost Physics, 2019-03-01 - 2022-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Baloglou, Aristeidis; Ončák, Milan; Grutza, Marie-Luise; van der Linde, Christian; Kurz, Philipp; Beyer, Martin K. (2019): Structural Properties of Gas Phase Molybdenum Sulfide Clusters [Mo3S13]2–, [HMo3S13]−, and [H3Mo3S13]+ as Model Systems of a Promising Hydrogen Evolution Catalyst.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 123/13, pp. 8177 - 8186. (DOI) (Web link)
Barwa, Erik; Ončák, Milan; Pascher, Tobias F.; Taxer, Thomas; van der Linde, Christian; Beyer, Martin K. (2019): CO2/O2 Exchange in Magnesium–Water Clusters Mg+(H2O)n.
In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 123/1, pp. 73 - 81. (Full-text) (DOI) (Web link)
Deepankeaw, N.; Maihom, T.; Probst, M.; Prasertsab, A.; Homlamai, K.; Sittiwong, J.; Limtrakul, J. (2019): Phenol Tautomerization Catalyzed by Acid-Base Pairs in Lewis Acidic Beta Zeolites: A Computational Study.
In: ChemPhysChem 20/16, pp. 2122 - 2126. (DOI) (Web link)
Dietz, Sebastian; Kneringer, Philipp; Mayr, Georg; Zeileis, Achim (2019): Forecasting Low-Visibility Procedure States with Tree-Based Statistical Methods.
In: Pure and Applied Geophysics 176/6, pp. 2631 - 2644. (Full-text) (DOI) (Web link)
Dittmann, I.L.; Cuadrado, D.; Aguado, M.T.; Noreña, C.; Egger, B. (2019): Polyclad phylogeny persists to be problematic.
In: Organisms Diversity & Evolution 19, pp. 585 - 608. (Full-text) (DOI) (Web link)
Goger, B.; Rotach, M.; Gohm, A.; Stiperski, I.; Fuhrer, O.; de Morsier, Guy (2019): A New Horizontal Length Scale for a Three-dimensional Turbulence Parameterization in Meso-scale Atmospheric Modeling over Highly Complex Terrain.
In: Journal of Applied Meteorology and Climatology 58/9, pp. 2087 - 2102. (DOI) (Web link)
Held, M.; Wiesenberger, M.; Kendl, A. (2019): The collisional drift wave instability in steep density gradient regimes.
In: Nuclear Fusion 59/2, p. 026015. (DOI) (Web link)
Heller, Jakob; Ončák, Milan; Bersenkowitsch, Nina K.; van der Linde, Christian; Beyer, Martin K. (2019): Infrared multiple photon dissociation of cesium iodide clusters doped with Mono-, Di- and Triglycine.
In: European Journal of Mass Spectrometry 25/1, pp. 122 - 132. (Full-text) (DOI) (Web link)
Herburger, A.; Ončák, M.; Barwa, E.; van der Linde, C.; Beyer, M.K. (2019): Carbon-Carbon Bond Formation in the Reaction of Hydrated Carbon Dioxide Radical Anions with 3-Butyn-1-ol.
In: International Journal of Mass Spectrometry 435, pp. 101 - 106. (Full-text) (DOI) (Web link)
Herburger, Andreas; Ončák, Milan; Siu, Chi-Kit; Demissie, Ephrem G.; Heller, Jakob; Tang, Wai Kit; Beyer, Martin K. (2019): Infrared Spectroscopy of Size‐Selected Hydrated Carbon Dioxide Radical Anions CO2.−(H2O)n (n=2–61) in the C−O Stretch Region.
In: Chemistry - A European Journal 25/43, pp. 10165 - 10171. (Full-text) (DOI) (Web link)
Horak, J.; Hofer, M.; Maussion, F.; Gutmann, E.; Gohm, A.; Rotach, M. W.: (2019): Assessing the added value of the Intermediate Complexity Atmospheric Research (ICAR) model for precipitation in complex topography.
In: Hydrology And Earth System Sciences 23, pp. 2715 - 2734. (DOI) (Web link)
Huber, S.; Mauracher, A.; Süß, D.; Sukuba, I.; Urban, J.; Borodin, D.; Probst, M. (2019): Total and partial electron impact ionization cross sections of fusion-relevant diatomic molecules.
In: The Journal of Chemical Physics 150/2, No. 024306. (DOI) (Web link)
Huber, S.E.; Süß, D.; Probst, M.; Mauracher, A. (2019): Electron impact ionisation cross sections of cis- and trans-diamminedichloridoplatinum(II) and its hydrolysis products.
In: Molecular Physics 117/17, pp. 2233 - 2240. (Full-text) (DOI) (Web link)
Kranabetter, L.; Bersenkowitsch, N.K.; Martini, P.; Gatchell, M.; Kuhn, M.; Laimer, F.; Schiller, A.; Beyer, M.K.; Ončák, M.; Scheier, P. (2019): Considerable matrix shift in the electronic transitions of helium-solvated cesium dimer cation Cs2Hen+.
In: Physical Chemistry Chemical Physics 21/45, pp. 25362 - 25368. (Full-text) (DOI) (Web link)
Lang, T. C.; Läuchli, A. M. (2019): Quantum Monte Carlo simulation of the chiral Heisenberg Gross-Neveu-Yukawa phase transition with a single Dirac cone.
In: Physical Review Letters 123/13, No. 137602. (DOI) (Web link)
Läuchli, A. M.; Sudan, J.; Moessner, R. (2019): The S=1/2 Kagome Heisenberg Antiferromagnet Revisited.
In: Physical Review B (Condensed Matter) 100/15, No. 155142. (DOI) (Web link)
Maihom, T.; Probst, M.; Limtrakul, J. (2019): Computational study of the carbonyl-ene reaction between formaldehyde and propylene encapsulated in coordinatively unsaturated metal-organic frameworks M3(btc)2 (M = Fe, Co, Ni, Cu and Zn).
In: Physical Chemistry Chemical Physics 21/5, pp. 2783 - 2789. (DOI) (Web link)
Mendes, M.; Probst, M.; Maihom, T.; García, G.; Limao-Vieira, P. (2019): Selective Bond Excision in Nitroimidazoles by Electron Transfer Experiments.
In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 123/18, pp. 4068 - 4073. (DOI) (Web link)
Pascher, T. F.; Ončák, M.; van der Linde, C.; Beyer, M. K. (2019): Release of Formic Acid from Copper Formate: Hydride, Proton Coupled Electron and Hydrogen Atom Transfer All Play their Role.
In: ChemPhysChem 20/11, pp. 1420 - 1424. (Full-text) (DOI) (Web link)
Plattner, M.; Baloglou, A.; Ončák, M.; van der Linde, C.; Beyer, M.K. (2019): Structural Properties of Gas-Phase Molybdenum Oxide Clusters [Mo4O13]2−, [HMo4O13]−, and [CH3Mo4O13]− Studied by Collision-Induced Dissociation.
In: Journal Of The American Society For Mass Spectrometry 30/10, pp. 1946 - 1955. (Full-text) (DOI) (Web link)
Stiperski, I.; Calaf, M.; Rotach, M. W. (2019): Scaling, Anisotropy, and Complexity in Near‐Surface Atmospheric Turbulence.
In: Journal of Geophysical Research: Atmospheres 124/3, pp. 1428 - 1448. (DOI) (Web link)
Toikka, L. A. (2019): Non-Abelian Majorana fermions in topological s-wave Fermi superfluids.
In: New Journal of Physics 21, No. 113033. (DOI) (Web link)
Toikka, L. A.; Andreanov. A. (2019): Necessary and sufficient conditions for flat bands in M-dimensional N-band lattices with complex-valued nearest-neighbour hopping.
In: Journal of Physics A-Mathematical and Theoretical 52/2, No. 02LT04. (Full-text) (DOI) (Web link)
Tollinger, Mathias; Gohm, Alexander; Jonassen, Marius O. (2019): Unravelling the March 1972 northwest Greenland windstorm with high‐resolution numerical simulations.
In: Quarterly Journal of the Royal Meteorological Society 145/725, pp. 3409 - 3431. (Full-text) (DOI) (Web link)
Vanderstraeten, L.; Vanhecke, B.; Läuchli, A. M.; Verstraete, F. (2019): Approaching the Kosterlitz-Thouless transition for the classical XY model with tensor networks.
In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 100/6, No. 062136. (DOI) (Web link)
Vercauteren, Nikki; Boyko, Vyacheslav; Faranda, Davide; Stiperski, Ivana (2019): Scale interactions and anisotropy in stable boundary layers.
In: Quarterly Journal of the Royal Meteorological Society 145/722, pp. 1799 - 1813. (DOI) (Web link)
Wiesenberger, M.; Einkemmer, L.; Held, M.; Gutierrez-Milla, A.; Saez, X.; Iakymchuk, R. (2019): Reproducibility, accuracy and performance of the Feltor code and library on parallel computer architectures.
In: Computer Physics Communications 238, pp. 145 - 156. (DOI) (Web link)
Wietek, A.; Corboz, P.; Wessel, S.; Normand, B.; Mila, F.; Honecker, A. (2019): Thermodynamic properties of the Shastry-Sutherland model throughout the dimer-product phase.
In: Physical Review Research 1/3, pp. 033038-1 - 033038-20. (DOI) (Web link)

Journal Article (Other)

Hesselmann, S.; Lang, T. C.; Schuler, M.; Wessel, S.; Läuchli, A. M. (2019): Comment on: The role of electron-electron interactions in two-dimensional Dirac fermions.
In: Science 366/6470, p. eaav6869. (DOI) (Web link)

Journal Article (Correction: Self-Correction)

Dietz, Sebastian; Kneringer, Philipp; Mayr, Georg; Zeileis, Achim (2019): Forecasting Low-Visibility Procedure States with Tree-Based Statistical Methods (vol 176, pg 2631, 2019).
In: Pure and Applied Geophysics 176/6, pp. 2645 - 2658. (DOI)

Proceedings Article (Full Paper)

Aguilar, Xavier; Jordan, Herbert; Heller, Thomas; Hirsch, Alexander; Fahringer, Thomas; Laure, Erwin (2019): An On-line Performance Introspection Framework for Task-based Runtime Systems.
In: Rodrigues, Joao M.F.; Cardoso, Pedro J.S.; ed al: Proceedings of the 19th International Conference of Computational Science (ICCS 2019). Cham: Springer Nature (= Lecture Notes in Computer Science, 11536 / Theoretical Computer Science and General Issues, 11536)., ISBN 978-3-030-22733-3, pp. 238 - 252. (DOI) (Web link)
Akhriev, Albert; O'Donncha, Fearghal; Gschwandtner, Philipp; Jordan, Herbert (2019): A localised data assimilation framework within the ‘AllScale’ parallel development environment.
In: Proceedings of OCEANS 2018 MTS/IEEE Charleston. 22-25 Oct. 2018, Charleston. IEEE Conference eXpress Publishing., ISBN 978-1-5386-4815-5, No. 08604556. (Web link)

Other Publications

Electronic Publication (Preprint)

Rader, M.; Läuchli, A. M. (2019): Floating Phases in One-Dimensional Rydberg Ising Chains. (DOI) (Web link)
Toikka, L. A.; Andreanov, A. (2019): Many-body dynamical localisation of coupled quantum kicked rotors. (DOI) (Web link)

Electronic Publication, Transfer-Oriented

Fahringer, Thomas (2019): New HPC tool chain provides optimal trade-offs between performance and resource efficiency. (Web link)

Media Contributions

Article in Popular Magazine

Gschwandtner, Philipp: Auf Hochleistung rechnen (Interview).
In: zukunft forschung - Magazin für Wissenschaft und Forschung der Universität Innsbruck of 2019-07-04. (Web link)

Contribution in Television / Video Platform

Gschwandtner, Philipp: Österreich Bild: Bits und Berge – 350 Jahre Forschung in Innsbruck (Interview).
In: ORF II of 2019-11-03.
Gschwandtner, Philipp: Fest der Wissenschaft (Interview).
In: ORF Tirol Heute of 2019-06-15.

Newspaper Article

Fahringer, Thomas: Übersetzer für eine parallele Computerwelt.
In: Dolomiten of 2019-06-28.

Contribution in (Web) Radio Show

Gschwandtner, Philipp: Fest der Wissenschaft (Interview).
In: ORF Radio Tirol of 2019-06-15.

Publications 2018

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Mapelli, Michela: Scientific Editor (Member of the Editorial Board) - Computational Astrophysics and Cosmology, 2017-01-01 - 2018-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Baloglou, Aristeidis; Ončák, Milan; van der Linde, Christian; Beyer, Martin K. (2018): Gas-Phase Reactivity Studies of Small Molybdenum Cluster Ions with Dimethyl Disulfide.
In: TOPICS IN CATALYSIS 61/1-2, pp. 20 - 27. (Full-text) (DOI) (Web link)
Bersenkowitsch, Nina; Ončák, Milan; van der Linde, Christian; Herburger, Andreas; Beyer, Martin K. (2018): Photochemistry of glyoxylate embedded in sodium chloride clusters, a laboratory model for tropospheric sea-salt aerosols.
In: Physical Chemistry Chemical Physics 20, pp. 8143 - 8151. (Full-text) (DOI) (Web link)
Chen, L.; Sukuba, I.; Probst, M.; Kaiser, A. (2018): Beryllium, tungsten and their alloys Be2W and Be12W: Surface defect energetics from density functional theory calculations.
In: Journal of Nuclear Materials 16, pp. 149 - 157. (DOI) (Web link)
Goger, B.; Rotach, M.W.; Gohm, A.; Fuhrer, O.; Stiperski, I.; Holtslag, A. (2018): The Impact of Three-Dimensional Effects on the Simulation of Turbulence Kinetic Energy in a Major Alpine Valley.
In: Boundary-Layer Meteorology 168/1, pp. 1 - 27. (DOI) (Web link)
Kaiser, A.; Postler, J.; Ončák, M.; Kuhn, M.; Renzler, M.; Spieler, S.; Simpson, M.; Gatchell, M.; Beyer, M.K.; Wester, R.; Gianturco, F.A.; Scheier, P.; Calvo, F.; Yurtsever, E. (2018): Isomeric Broadening of C60+ Electronic Excitation in Helium Droplets: Experiments Meet Theory.
In: Journal of Physical Chemistry Letters 9/6, pp. 1237 - 1242. (Full-text) (DOI)
Lienhard, V.; De Léséleuc, S.; Barredo, D.; Lahaye, T.; Browaeys, A.; Schuler, M.; Henry, L.-P.; Läuchli, A. M. (2018): Observing the Space- and Time-Dependent Growth of Correlations in Dynamically Tuned Synthetic Ising Models with Antiferromagnetic Interactions.
In: Physical Review X 8/2, No. 021070. (DOI) (Web link)
Mahmoodi-Darian, M.; Huber, S.E.; Mauracher, A..; Probst, M.; Denifl, S.; Scheier, P.; Märk, T.D. (2018): Temperature dependence of dissociative electron attachment to bromo-chlorotoluene isomers: Competition between detachment of Cl− and Br−.
In: The Journal of Chemical Physics 148/7, No. 074301. (DOI) (Web link)
Maihom, Thana; Sawangphruk, Montree; Probst, Michael; Limtrakul, Jumras (2018): A computational study of the catalytic aerobic epoxidation of propylene over the coordinatively unsaturated metal–organic framework Fe3(btc)2: formation of propylene oxide and competing reactions.
In: Physical Chemistry Chemical Physics 20/9, pp. 6726 - 6734. (DOI)
Ončák, M.; Taxer, T.; Barwa, E.; van der Linde, C.; Beyer, M.K. (2018): Photochemistry and spectroscopy of small hydrated magnesium clusters Mg+(H2O)n, n = 1–5.
In: The Journal of Chemical Physics 149, No. 044309. (Full-text) (DOI) (Web link)
Prasertsab, Anittha; Maihom, Thana; Probst, Michael; Wattanakit, Chularat; Limtrakul, Jumras (2018): Furfural to Furfuryl Alcohol: Computational Study of the Hydrogen Transfer on Lewis Acidic BEA Zeolites and Effects of Cation Exchange and Tetravalent Metal Substitution.
In: Inorganic Chemistry 57/11, pp. 6599 - 6605. (DOI)
Rader, M.; Läuchli, A. M. (2018): Finite Correlation Length Scaling in Lorentz-Invariant Gapless iPEPS Wave Functions.
In: Physical Review X 8/3, No. 031030. (DOI) (Web link)
Romen, C.; Läuchli, A. M. (2018): Chiral Mott insulators in frustrated Bose-Hubbard models on ladders and two-dimensional lattices: A combined perturbative and density matrix renormalization group study.
In: Physical Review B (Condensed Matter) 98/5, No. 054519. (DOI) (Web link)
Simon, Thorsten; Fabsic, Peter; Mayr, Georg J.; Umlauf, Nikolaus; Zeileis, Achim (2018): Probabilisitc Forecasting of Thunderstorms in the Eastern Alps.
In: Monthly Weather Review 146/9, pp. 2999 - 3009. (DOI) (Web link)
Thoman, Peter; Dichev, Kiril; Heller, Thomas; Iakymchuk, Roman; Aguilar, Xavier; Hasanov, Khalid; Gschwandtner, Philipp; Lemarinier, Pierre; Markidis, Stefano; Jordan, Herbert; Fahringer, Thomas; Katrinis, Kostas; Laure, Erwin (2018): A taxonomy of task-based parallel programming technologies for high-performance computing.
In: JOURNAL OF SUPERCOMPUTING 74/4, pp. 1422 - 1432. (DOI) (Web link)
Weichselbaum, A.; Capponi, S.; Lecheminant, P.; Tsvelik, A. M.; Läuchli, A. M. (2018): Unified Phase Diagram of Antiferromagnetic SU(N) Spin Ladders.
In: Physical Review B (Condensed Matter) 98/8, No. 085104. (DOI) (Web link)
Wiesenberger, M.; Held, M.; Einkemmer, L.; Kendl, A. (2018): Streamline integration as a method for structured grid generation in X-point geometry.
In: Journal Of Computational Physics 373, pp. 370 - 384. (DOI) (Web link)
Wietek, A.; Läuchli, A. M. (2018): Sublattice coding algorithm and distributed memory parallelization for large-scale exact diagonalizations of quantum many-body systems.
In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 98/3, No. 033309. (DOI)

Journal Article (Review)

Serafin, S.; Adler, B.; Cuxart, J.; De Wekker, S.F.J.; Gohm, A.; Grisogono, B.; Kalthoff, N.; Kirschbaum, D.J.; Rotach, M.; Schmidli, J.; Stiperski, I.; Vecenaj, Z.; Zardi, D. (2018): Exchange Processes in the Atmospheric Boundary Layer Over Mountainous Terrain.
In: Atmosphere 9/3, No. 102. (DOI) (Web link)

Media Contributions

Article in Popular Magazine

Simon, Thorsten: Gewitter: Wo die Blitze niedergehen.
In: wissenswert - Magazin der Universität Innsbruck of 2018-06-12. (Web link)

Contribution in Television / Video Platform

Simon, Thorsten: Vom Blitz getroffen.
In: ORF - Landesstudio Tirol of 2018-07-06.

Publications 2017

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Mapelli, Michela: Scientific Editor (Member of the Editorial Board) - Computational Astrophysics and Cosmology, 2017-01-01 - 2018-08-31. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Bercx, M; Hofmann, J. S.; Assaad, F. F.; Lang, T. C. (2017): Spontaneous particle-hole symmetry breaking of correlated fermions on the Lieb lattice.
In: Physical Review B (Condensed Matter) 95/3, No. 035108. (DOI) (Web link)
Brezinsek, S.; ..., ...; Huber, S.; ..., ...; Kaiser, A.; ..., ...; Probst, M.; ..., ...; Sukuba, I.; et., al (2017): Plasma–wall interaction studies within the EUROfusion consortium: progress on plasmafacing components development and qualification.
In: Nuclear Fusion 57, pp. 116041 - 116049. (DOI) (Web link)
Hernandez Vera, M.; Schiller, S.; Wester, R.; Gianturco, F. A. (2017): Rotationally inelastic cross sections, rates and cooling times for para-H2+, ortho-D2+ and HD+ in cold helium gas.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71, No. 106. (DOI)
Hernandez-Vera, M.; Gianturco, F. A.; Wester, R.; Da Silva Jr., H.; Dulieu, O.; Schiller, S. (2017): Rotationally inelastic collisions of H2+ ions with He buffer gas: Computing cross sections and rates.
In: The Journal of Chemical Physics 146/12, No. 124310. (DOI)
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) (Web link)
Huber, Stefan E.; Mauracher, Andreas; Sukuba, Ivan; Urban, Jan; Maihom, Thana; Probst, Michael (2017): Electron impact ionisation cross sections of iron oxides.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71/12, No. 335. (Full-text) (DOI) (Web link)
Impeng, Sarawoot; Siwaipram, Siwarut; Bureekaew, Sareeya; Probst, Michael (2017): Ethane C–H bond activation on the Fe(IV)–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study.
In: Physical Chemistry Chemical Physics 19/5, pp. 3782 - 3791. (DOI)
Iskandarov, I.; Gianturco, F.A.; Hernandez Vera, M.; Wester, R.; Da Silva Jr., H.; Dulieu, O. (2017): Shape and strength of dynamical couplings between vibrational levels of the H2+, HD+ and D2+ molecularions in collision with he as a buffer gas.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 71, No. 141. (DOI)
Kendl, A.; Danler, G.; Wiesenberger, M.; Held, M. (2017): Interchange Instability and Transport in Matter-Antimatter Plasmas.
In: Physical Review Letters 118/23, Nr. 235001. (DOI) (Web link)
Ketrat, Sombat; Maihom, Thana; Wannakao, Sippakorn; Probst, Michael; Nokbin, Somkiat; Limtrakul, Jumras (2017): Coordinatively Unsaturated Metal-Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT Calculations.
In: Inorganic Chemistry 56/22, pp. 14005 - 14012. (DOI) (Web link)
Krimphoff, C.; Haque, M.; Läuchli, A. M. (2017): Propagation and jamming dynamics in Heisenberg spin ladders.
In: Physical Review B (Condensed Matter) 95/14, No. 144308. (DOI) (Web link)
Lengyel, J.; Ončák, M.; Fedor, J.; Kočišek, J.; Pysanenko, A.; Beyer, M.K.; Fárník, M. (2017): Electron-triggered chemistry in HNO3/H2O complexes.
In: Physical Chemistry Chemical Physics 19, pp. 11753 - 11758. (Full-text) (DOI) (Web link)
Lengyel, Jozef; Ončák, Milan; Herburger, Andreas; van der Linde, Christian; Beyer, Martin K. (2017): Infrared spectroscopy of O˙− and OH− in water clusters: evidence for fast interconversion between O˙− and OH˙OH−.
In: Physical Chemistry Chemical Physics 19, pp. 25346 - 25351. (Full-text) (DOI) (Web link)
Leukauf, D.; Gohm, A.; Rotach, M. (2017): Toward Generalizing the Impact of Surface Heating, Stratification, and Terrain Geometry on the Daytime Heat Export from an Idealized Valley.
In: Journal of Applied Meteorology and Climatology 56/10, pp. 2711 - 2727. (DOI) (Web link)
Meyer, O.H.H.; Kendl, A. (2017): Isotope effect on filament dynamics in fusion edge plasmas.
In: Plasma Physics and Controlled Fusion 59/6, Nr. 065001. (Full-text) (DOI)
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, pp. 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, pp. 265 - 275. (DOI)
Peer, J.; Kendl, A.; Ribeiro, T.T.; Scott, B.D. (2017): Gyrofluid computation of magnetic perturbation effects on turbulence and edge localized bursts.
In: Nuclear Fusion 57/8, Nr. 086026. (DOI) (Web link)
Phattharasupakun, Nutthaphon; Wutthiprom, Juthaporn; Kaenket, Surasak; Maihom, Thana; Limtrakul, Jumras; Probst, Michael; Nagarkar, Sanjog S.; Horike, Satoshi; Sawangphruk, Montree (2017): A proton-hopping charge storage mechanism of ionic one-dimensional coordination polymers for high-performance supercapacitors.
In: Chemical Communications 53/86, pp. 11786 - 11789. (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, pp. 286 - 292. (DOI)
Reitberger, Klaus; Kissmann, Ralf; Reimer, Anita; Reimer, Olaf (2017): 3D Magnetohydrodynamic Models of Nonthermal Photon Emission in the Binary System γ² Velorum.
In: The Astrophysical Journal 847/1, No. 40. (DOI) (Web link)
Ribar, A.; Fink, K.; Probst, M.; Huber, S.E.; Feketeová, L.; Denifl, S. (2017): Isomer Selectivity in Low-Energy Electron Attachment to Nitroimidazoles.
In: Chemistry - A European Journal 23/52, pp. 12892 - 12899. (Full-text) (DOI)
Rotach, M. W.; Stiperski, I.; Fuhrer, O.; Goger, B.; Gohm, A.; Obleitner, F.; Rau, G.; Sfyri, E.; Vergeiner, J. (2017): Investigating Exchange Processes over Complex Topography: the Innsbruck-Box (i-Box).
In: Bulletin Of The American Meteorological Society 98/4, pp. 787 - 805. (DOI) (Web link)
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, pp. 9630 - 9638. (Full-text) (DOI)
Sammon, Matthew S.; Ončák, Milan; Beyer, Martin K. (2017): Theoretical simulation of the infrared signature of mechanically stressed polymer solids.
In: Beilstein Journal of Organic Chemistry 13, pp. 1710 - 1716. (Full-text) (DOI) (Web link)
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, pp. 11990 - 12001. (Full-text) (DOI)
Simon, Thorsten; Umlauf, Nikolaus; Zeileis, Achim; Mayr, Georg J.; Schulz, Wolfgang; Diendorfer, Gerhard (2017): Spatio-temporal modelling of lightning climatologies for complex terrain.
In: Natural Hazards and Earth System Sciences (NHESS) 17/3, pp. 305 - 314. (DOI)
Stauffer, R.; Umlauf, N.; Messner, J. W.; Mayr, G. J.; Zeileis, A. (2017): Ensemble Postprocessing of Daily Precipitation Sums over Complex Terrain Using Censored High-Resolution Standardized Anomalies.
In: Monthly Weather Review 145/3, pp. 955 - 969. (DOI) (Web link)
Stauffer, Reto; Messner, J.W.; Mayr, G. J.; Umlauf, Nikolaus; Zeileis, Achim (2017): Spatio-temporal precipitation climatology over complex terrain using a censored additive regression model.
In: International Journal Of Climatology 37/7, pp. 3264 - 3275. (DOI)
Stegmeir, A.; Maj, O.; Coster, D.; Lackner, K.; Held, M.; Wiesenberger, M. (2017): Advances in the flux-coordinate independent approach.
In: Computer Physics Communications 213, pp. 111 - 121. (DOI)
Sukuba, I.; Kaiser, A.; Huber, S.; Urban, J.; Probst, M. (2017): Energetics and reactivity of small beryllium deuterides.
In: Journal of Molecular Modeling 23, Nr. 203. (DOI) (Web link)
Whitsitt, S.; Schuler, M.; Henry, L.-P.; Läuchli, A. M.; Sachdev, S. (2017): Spectrum of the Wilson-Fisher conformal field theory on the torus. Editors' Suggestion.
In: Physical Review B (Condensed Matter) 96/3, No. 035142. (DOI) (Web link)
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, pp. 31910 - 31920. (DOI)
Wiesenberger, M.; Held, M.; Kube, R.; Garcia. O.E. (2017): Unified transport scaling laws for plasma blobs and depletions.
In: Physics of Plasmas 24/6, Nr. 064502. (DOI) (Web link)
Wietek, A.; Läuchli, A. M. (2017): Chiral Spin Liquid and Quantum Criticality in Extended S=1/2 Heisenberg Models on the Triangular Lattice.
In: Physical Review B (Condensed Matter) 95/3, No. 035141. (DOI) (Web link)
Zayed, M. E.; Rüegg, C.; Larrea, J.; Läuchli, A. M.; Panagopoulos, C.; Saxena, S. S.; Ellerby, M.; McMorrow, D. F.; Straessle, T.; Klotz, S.; Hamel, G.; Sadykov, R. A.; Pomjakushin, V.; Boehm, M.; Jimenez-Ruiz, M.; Schneidewind, A.; Pomjakushina, E.; Stingaciu, M.; Conder, K.; Ronnow, H. M. (2017): 4-spin plaquette singlet state in the Shastry–Sutherland compound SrCu2(BO3)2.
In: Nature Physics 13/10, pp. 962 - 966. (DOI) (Web link)

Journal Article (Discussion-/Working Paper)

Kneringer, Philipp; Dietz, Sebastian; Mayr, Georg J.; Zeileis, Achim (2017): Probabilistic nowcasting of low-visibility procedure states at Vienna International Airport during cold season.
In: Working Papers in Economics and Statistics - University of Innsbruck 2017-21, elektronisch. (Web link)

Journal Article (Proceedings Paper)

Grimaldo, E.; Reimer, A.; Kissmann, R. (2017): Combined magnetohydrodynamic-Monte Carlo simulations of proton acceleration in colliding wind binaries.
In: AIP Conference Proceedings 1792/1, No. 040031. (DOI) (Web link)
Hagelberg, F.; Kaiser, A.; Sukuba, I.; Probst, M. (2017): Spin filter properties of armchair graphene nanoribbons with substitutional Fe atoms.
In: Molecular Physics 115/17-18, pp. 2231 - 2241. (DOI) (Web link)
Kissmann, R.; Niederwanger, F.; Reimer, O.; Strong, A.W. (2017): Diffuse Gamma Rays in 3D Galactic Cosmic-ray Propagation Models.
In: AIP Conference Proceedings 1792/1, No. 070011. (DOI) (Web link)
Kissmann, R.; Reimer, O.; Niederwanger, F.; Strong, A. (2017): Anisotropic Diffusion in Galactic Cosmic Ray transport using PICARD.
In: Proceedings of Science (PoS) ICRC 2017, No. 480. (Web link)
Kissmann, Ralf (2017): Galactic cosmic ray propagation models using Picard.
In: Journal of Physics: Conference Series 837/1, No. 012003. (DOI) (Web link)
Niederwanger, F.; Reimer, O.; Kissmann, R.; Popescu, C.C.; Tuffs, R.J. (2017): Consequences of using a new ISRF model for modeling Galactic diffuse gamma-ray emission.
In: Proceedings of Science (PoS) ICRC 2017, No. 683. (Web link)
Niederwanger, F.; Reimer, O.; Kissmann, R.; Tuffs, R. (2017): The Use Case of a New ISRF on Diffuse Gamma-ray Emission Models.
In: AIP Conference Proceedings 1792/1, No. 070015. (DOI) (Web link)
Reitberger, K.; Kissmann, R.; Reimer, A.; Reimer, O. (2017): MHD Models of Gamma-ray Emission in WR 11.
In: AIP Conference Proceedings 1792/1, No. 040008. (DOI) (Web link)

Proceedings Article (Full Paper)

Kofler, Klaus; Durillo, Juan J.; Fahringer, Thomas (2017): A Region-Aware Multi-Objective Auto-Tuner for Parallel Programs.
In: 46th International Conference on Parallel Processing Workshops. ICPPW 2017. Proceedings. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-5386-1045-9, pp. 190 - 199. (Web link)
Simon, Thorsten; Umlauf, Nikolaus; Mayr, Georg J.; Zeileis, Achim (2017): Boosting multivariate Gaussian models for probabilistic temperature forecasts.
In: Grzegorczyk, M; Ceoldo, G: Proceedings of the 32nd International Workshop on Statistical Modelling. Volume 1. Groningen, Netherlands. 3-7 July, 2017. Rennes: Institut National des Sciences Appliquees Rennes., pp. 143 - 148. (Web link)
Wiesenberger, M.; Held, M.; Kendl, A.; Kube, R.; Garcia, O.E. (2017): Unified transport scaling laws for plasma blobs and depletions.
In: Fajardo, M.; Westerhof, E.; Riconda, C.; Melzer, A.; Bret, A.; Dromey, B.: 44th EPS Conference on Plasma Physics Proceedings. 26 - 30 June 2017. Mulhouse: European Physical Society (= Europhysics Conference Abstracts (ECA), 41F)., ISBN 979-10-96389-07, No. P1.173. (Web link)
Zangerl, Peter; Thoman, Peter; Fahringer, Thomas (2017): Characterizing Performance and Cache Impacts of Code Multi-versioning on Multicore Architectures.
In: Kotenko, I; Cotronis, Y; Daneshtalab, M: 25th Euromicro International Conference on Parallel, Distributed and Network-based Processing (PDP 2017). St. Petersburg, Russi, 6-8 March 2017. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-5090-6058-0, pp. 209 - 213. (DOI) (Web link)

Other Publications

Electronic Publication (Preprint)

Wietek, A.; Schuler, M.; Läuchli, A. M. (2017): Studying Continuous Symmetry Breaking using Energy Level Spectroscopy. (Web link)

Publications 2016

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Ehard, B.; Achtert, P.; Dörnbrack, A.; Gisinger, S.; Gumbel, J.; Khaplanov, M.; Rapp, M.; Wagner, J. (2016): Combination of Lidar and Model Data for Studying Deep Gravity Wave Propagation.
In: Monthly Weather Review 144/1, pp. 77 - 98. (DOI) (Web link)
Fuks, Johanna I.; Nielsen, Soren E. B.; Ruggenthaler, Michael; Maitra, Neepa T. (2016): Time-dependent density functional theory beyond Kohn-Sham Slater determinants.
In: Physical Chemistry Chemical Physics 18, pp. 20976 - 20985. (DOI) (Web link)
González-Sánchez, L.; Gianturco, F.A.; Wester, R. (2016): State-changing processes for ions in cold traps: LiH− molecules colliding with He as a buffer gas.
In: Journal of Physics B: Atomic Molecular And Optical Physics 49/23, Nr. 235201. (DOI) (Web link)
Haider, M.; Steinhauser, D.; Vogelsberger, M.; Genel, S.; Springel, V.; Torrey, P.; Hernquist, L. (2016): Large-scale mass distribution in the Illustris simulation.
In: Monthly Notices of the Royal Astronomical Society 457/3, pp. 3024 - 3035. (DOI) (Web link)
Hebenstreit, M.; Rader, M.; Zillich, R. E. (2016): Dipolar bilayer with antiparallel polarization: A self-bound liquid.
In: Physical Review A (Atomic, Molecular and Optical Physics) 93/1, No. 013611. (DOI) (Web link)
Held, M.; Wiesenberger, M.; Madsen, J.; Kendl, A. (2016): The influence of temperature dynamics and dynamic finite ion Larmor radius effects on seeded high amplitude plasma blobs.
In: Nuclear Fusion 56/12, Nr. 126005. (DOI) (Web link)
Held, M.; Wiesenberger, M.; Stegmeir, A. (2016): Three discontinuous Galerkin schemes for the anisotropic heat conduction equation on non-aligned grids.
In: Computer Physics Communications 199, pp. 29 - 39. (DOI)
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, pp. 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. (Full-text) (DOI)
Huber, S.E.; Gatchell, M.; Zettergren, H.; Mauracher, A. (2016): A precedent of van-der-Waals interactions outmatching Coulomb Explosion.
In: Carbon 109, pp. 843 - 850. (DOI)
Huber, Stefan E.; Sukuba, Ivan; Urban, Jan; Limtrakul, Jumras; Probst, Michael (2016): Electron impact ionisation cross sections of iron hydrogen clusters.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70, No. 182. (Full-text) (DOI) (Web link)
Iskandarov, I.; Gianturco, F.A.; Carelli, F.; Yurtsever, E.; Wester, R. (2016): Exploring a Dynamical Path For C2H- And NCO- Formation in Dark Molecular Clouds.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70, No. 38. (DOI) (Web link)
Kaiser, Alexander; Ritter, Marcel; Nazmutdinov, Renat; Probst, Michael (2016): Hydrogen Bonding and Dielectric Spectra of Ethylene Glycol-Water Mixtures from Molecular Dynamics Simulations.
In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 120/40, pp. 10515 - 10523. (DOI) (Web link)
Kissmann, R.; Reitberger, K.; Reimer, O.; Reimer, A.; Grimaldo, E. (2016): Colliding-wind Binaries with strong magnetic fields.
In: The Astrophysical Journal 831/2, Nr. 121. (DOI) (Web link)
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, pp. 31521 - 31533. (DOI)
Leukauf, Daniel; Gohm, Alexander; Rotach, Mathias W. (2016): Quantifying horizontal and vertical tracer mass fluxes in an idealized valley during daytime.
In: Atmospheric Chemistry and Physics 16/20, pp. 13049 - 13066. (DOI)
Maihom, Thana; Choomwattana, Saowapak; Wannakao, Sippakorn; Probst, Michael; Limtrakul, Jumras (2016): Ethylene Epoxidation with Nitrous Oxide over Fe–BTC Metal–Organic Frameworks: A DFT Study.
In: ChemPhysChem 17/21, pp. 3416 - 3422. (DOI)
Merluzzi, P.; Busarello, G.; Dopita, M. A.; Haines, C. P.; Steinhauser, D.; Bourdin, H.; Mazzotta, P. (2016): Shapley Supercluster Survey: ram-pressure stripping versus tidal interactions in the Shapley supercluster.
In: Monthly Notices of the Royal Astronomical Society 460/3, pp. 3345 - 3369. (DOI) (Web link)
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, pp. 2288 - 2295. (DOI)
Nataf, P.; Lajkó, M.; Corboz, P.; Läuchli, A. M.; Penc, K.; Mila, F. (2016): Plaquette order in the SU(6) Heisenberg model on the honeycomb lattice.
In: Physical Review B (Condensed Matter) 93/20, No. 201113(R). (DOI)
Nataf, P.; Lajkó, M.; Wietek, A.; Penc, K.; Mila, F.; Läuchli, A. M. (2016): Chiral Spin Liquids in Triangular-Lattice SU(N) Fermionic Mott Insulators with Artificial Gauge Fields.
In: Physical Review Letters 117/16, Nr. 167202. (DOI) (Web link)
Pujari, S.; Lang, T. C.; Murthy, G.; Kaul, R. K. (2016): Interaction-Induced Dirac Fermions from Quadratic Band Touching in Bilayer Graphene.
In: Physical Review Letters 117/8, Nr. 086404. (DOI) (Web link)
Rancon, A.; Henry, L. P.; Rose, F.; Lopes Cardozo, D.; Dupuis, N.; Holdsworth, P. C. W.; Roscilde, T. (2016): Critical Casimir forces from the equation of state of quantum critical systems.
In: Physical Review B (Condensed Matter) 94/14, Nr. 140506(R). (DOI) (Web link)
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, pp. 274 - 278. (DOI)
Schuler, M.; Whitsitt, S.; Henry, L. P.; Sachdev, S.; Läuchli, A. M. (2016): Universal Signatures of Quantum Critical Points from Finite-Size Torus Spectra: A Window into the Operator Content of Higher-Dimensional Conformal Field Theories.
In: Physical Review Letters 117/21, Nr. 210401. (DOI) (Web link)
Siedersleben, S.; Gohm, A. (2016): The Missing Link between Terrain-Induced Potential Vorticity Banners and Banded Convection.
In: Monthly Weather Review 144, pp. 4063 - 4080. (DOI)
Steinhauser, Dominik; Schindler, Sabine; Springel, Volker (2016): Simulations of ram-pressure stripping in galaxy-cluster interactions.
In: Astronomy & Astrophysics 591, No. A51. (DOI) (Web link)
Sukuba, Ivan; Kaiser, Alexander; Huber, Stefan E.; Urban, Jan; Probst, Michael (2016): Electron impact ionization cross sections of beryllium-tungsten clusters.
In: European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics 70/1, Article: 11. (DOI) (Web link)
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, pp. 4983 - 4988. (DOI)
Umek, L.; Gohm, A. (2016): Lake and Orographic Effects on a Snowstorm at Lake Constance.
In: Monthly Weather Review 144, pp. 4687 - 4707. (DOI)
Vukotic, B.; Steinhauser, D.; Martinez-Aviles, G.; Cirkovic, M. M.; Micic, M.; Schindler, S (2016): `Grandeur in this view of life': N-body simulation models of the Galactic habitable zone.
In: Monthly Notices of the Royal Astronomical Society 459/4, pp. 3512 - 3524. (DOI) (Web link)
Wannakao, Sippakorn; Maihom, Thana; Probst, Michael; Limtrakul, Jumras; Kongpatpanich, Kanokwan (2016): Porous Materials as a Platform for Highly Uniform Single-Atom Catalysts: Tuning the Electronic Structure for the Low-Temperature Oxidation of Carbon Monoxide.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 120/35, pp. 19686 - 19697. (DOI) (Web link)
Wassermann, J.; Wietek, A.; Hadziioannou, C.; Igel, A. (2016): Toward a Single‐Station Approach for Microzonation: Using Vertical Rotation Rate to Estimate Love‐Wave Dispersion Curves and Direction Finding.
In: Bulletin of the Seismological Society of America 106/3, pp. 1316 - 1330. (DOI) (Web link)

Journal Article (Meeting-Abstract)

Covi, Federico; Gohm, Alexander; Kaser, Georg (2016): Assessing potential reasons for different precipitation patterns on Mount Kenya and Kilimanjaro.
In: Geophysical Research Abstracts. EGU General Assembly 18, No. 3752. (Web link)
Kratz, J. M.; Mair, C. E.; Oettl, S. K.; Saxena, P.; Scheel, O.; Schuster, D.; Hering, S.; Rollinger, J. M. (2016): Pick your poison: hERG-blocking alkaloids in the emetic herbal drug ipecac.
In: Planta Medica 82/S1, p. P1060. (DOI) (Web link)
Ladurner, A.; Wang, L.; Holzer, A.; Kovarova, L.; Linder, T.; Schuster, D.; Mihovilovic, M. D.; Atanasov, A. G.; Dirsch, V. M. (2016): A leoligin derivative as farnesoid X receptor agonist and modulator of macrophage cholesterol efflux.
In: Naunyn-Schmiedeberg's Archives of Pharmacology 389/1 (Suppl.), p. S35.
Lang, Moritz; Gohm, Alexander; Wagner, Johannes (2016): The impact of embedded valleys on daytime pollution transport over a mountain range.
In: Geophysical Research Abstracts. EGU General Assembly 18, No. 12063. (Web link)
Sartori, S. B.; Krautscheid, Y.; Maurer, V.; Keil, T. M. V.; Schmuckermair, C.; Murphy, C.; Oberhauser, M.; Schuster, D.; Schwaiger, S.; Stuppner, H.; Singewald, N. (2016): Drug adjunction strategies to boost the extinction-promoting effects of neuropeptide S in extinction-deficient mice: searching for small, non-peptidergic agonists.
In: European Neuropsychopharmacology 26/1, pp. S615 - S616. (DOI) (Web link)

Journal Article (Correction: Self-Correction)

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) (Web link)

Book Chapter (Original Paper)

Ostermann, Simon; Kecskemeti, Gabor; Taherizadah, Salman; Prodan, Radu; Fahringer, Thomas; Stankovski, Vlado (2016): Decentralised Repositories for Transparent and Efficient Virtual Machine Operations: Architecture of the ENTICE Project.
In: Kecskemeti, G.; Kertesz, A.; Nemeth, Z.: Developing Interoperable and Federated Cloud Architecture. Hershey, PA: IGI Global., ISBN 978-1-522-50153-4, pp. 170 - 219. (Web link)

Proceedings Article (Full Paper)

Goger, B.; Rotach, M.; Gohm, A.; Stiperski, I.; Fuhrer, O. (2016): Current challenges for numerical weather prediction in complex terrain: Topography representation and parameterizations.
In: 2016 International Conference on High Performance Computing & Simulation (HPCS). Los Alamitos: IEEE Computer Society Press., pp. 890 - 894. (DOI) (Web link)
Hendricks, Arne; Heller, Thomas; Jordan, Herbert; Thoman, Peter; Fahringer, Thomas; Fey, Dietmar (2016): The allscale runtime interface: theoretical foundation and concept.
In: Proceedings of the 9th Workshop on Many-Task Computing on Clouds, Grids, and Supercomputers. New York: ACM Digital Library., pp. 13 - 19. (Web link)
Läuchli, A. M.; Schuler, M.; Wietek. A. (2016): Studying Continuous Symmetry Breaking with Exact Diagonalization.
In: Pavarini, E.; Koch, E.; Van den Brink, J.; Sawatzky, G.: Quantum Materials: Experiments and Theory. Lecture Notes of the Autumn School on Correlated Electrons 2016. Autumn School organized by the Forschungszentrum Jülich and the German Research School for Simulation Sciences at Forschungszentrum Jülich 12 – 16 September 2016. Jülich: Forschungszentrum Jülich (= Schriften des Forschungszentrums Jülich, Reihe Modeling and Simulation, 6)., ISBN 978-3-95806-159-0, pp. 8.2 - 8.24. (Web link)
Wiesenberger, M.; Held, M.; Kendl, A. (2016): Three-dimensional gyrofluid filament simulations in tokamak scrape-off layers.
In: Mantica, P.; Giruzzi, G.; Fajardo, M.; Gans, T.: 43rd EPS Conference on Plasma Physics. Mulhouse: European Physical Society (= Europhysics Conference Abstracts (ECA), 40A)., ISBN 2-914771-99-1, Nr. P5.054. (Web link)

Proceedings Article (Abstract)

Iakymchuk, Roman; Jordan, Herbert; Bo Peng, Ivy; Markidis, Stefano; Laure, Erwin (2016): A Particle-In-Cell Method for Automatic Load-Balancing with the AllScale Environment.
In: The Exascale Applications & Software Conference (EASC2016). Stockholm: KTH Royal Institute of Technology., p. 3. (Web link)
Ragnoli, Emanuele; O'Donncha, Fearghal; Jordan, Herbert (2016): AmDaDos (Adaptive Meshing and Data Assimilation for the Deepwater Horizon Oil Spill), a pilot case study for the AllScale project.
In: ECM14: 14th International Conference on Estuarine and Coastal Modeling. June 13 - 15, 2016, University of Rhode Island, Kingston, Rhode Island, USA. Kingston, Rhode island: University of Rhode Island., p. 43. (Web link)

Publications 2015

(Co-)Edited Journals and Book Series

(Co-)Editorship of Book Series and Journals

Gohm, Alexander: Editor - Meteorologische Zeitschrift, 2013-01-01 on-going. (Web link)
Rotach, Mathias: Member Editorial Board und Gutachter - Boundary-Layer Meteorology, 2004-01-01 on-going.

Contributions to Books / Journals

Journal Article (Original Paper)

Bischko, J. C.; Steinhauser, D.; Schindler, S. (2015): The collaborative effect of ram pressure and merging on star formation and stripping fraction.
In: Astronomy & Astrophysics 576, p. A76. (DOI) (Web link)
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, pp. 16359 - 16366. (DOI)
Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M. (2015): The hydration properties of Gd (III) and Tb (III): An ab initio quantum mechanical molecular dynamics study.
In: Chemical Physics Letters 625, pp. 116 - 120. (DOI)
Capponi, S.; Läuchli, A. M. (2015): Phase diagram of interacting spinless fermions on the honeycomb lattice: A comprehensive exact diagonalization study.
In: Physical Review B (Condensed Matter) 92/8, No. 085146. (DOI) (Web link)
Changlani, H. J.; Läuchli, A. M. (2015): Trimerized ground state of the spin-1 antiferromagnet on the kagome lattice.
In: Physical Review B (Condensed Matter) 91/10, No. 100407(R). (DOI) (Web link)
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, pp. 1816 - 1828. (DOI)
Flick, J.; Ruggenthaler, M.; Appel, H.; Rubio, A. (2015): Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space.
In: PNAS. Proceedings of the National Academy of Sciences 112/50, pp. 15285 - 15290. (DOI) (Web link)
Gonzalez-Sanchez, L.; Carelli, F.; Gianturco, F.A.; Wester, R. (2015): Collisional state-changing of OH− rotations by interaction with Rb atoms in cold traps.
In: Chemical Physics 462, pp. 111 - 118. (DOI)
Gonzalez-Sanchez, L.; Gianturco, F.; Carelli, F.; Wester, R. (2015): Computing rotational energy transfers of OD−/OH− in collisions with Rb: Isotopic effects and inelastic rates at cold ion-trap conditions.
In: New Journal of Physics 17, No. 123003. (DOI)
Held, M.; Kendl, A. (2015): Lattice Boltzmann model for collisionless electrostatic drift wave turbulence obeying Charney–Hasegawa–Mima dynamics.
In: Journal Of Computational Physics 298, pp. 622 - 635. (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, pp. 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, pp. 5873 - 5887. (DOI)
Hunger, Lars; Cosenza, Biagio; Kimeswenger, Stefan; Fahringer, Thomas (2015): Spectral turning bands for efficient Gaussian random fields generation on GPUs and accelerators.
In: Concurrency and Computation: Practice and Experience 27/16, pp. 4122 - 4136. (DOI) (Web link)
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, pp. 117 - 126. (DOI) (Web link)
Kissmann, R.; Werner, M.; Reimer, O.; Strong, A.W. (2015): Propagation in 3D spiral-arm cosmic-ray source distribution models and secondary particle production using PICARD.
In: Astroparticle Physics 70, pp. 39 - 53. (DOI) (Web link)
Kljun, N.; Calanca, P.; Rotach, M. W.; Schmid, H. P. (2015): A simple two-dimensional parameterisation for Flux Footprint Prediction (FFP).
In: Geoscientific Model Development 8/11, pp. 3695 - 3713. (DOI)
Knapp, Christian; Koskela, Antti; Ostermann, Alexander; Kendl, Alexander (2015): Splitting methods for time integration of trajectories in combined electric and magnetic fields.
In: Physical Review E (Statistical, Nonlinear, and Soft Matter Physics) 92/6, No. 063310. (DOI) (Web link)
Lang, M. N.; Gohm, A.; Wagner, J. S. (2015): The impact of embedded valleys on daytime pollution transport over a mountain range.
In: Atmospheric Chemistry and Physics 15/20, pp. 11981 - 11998. (DOI) (Web link)
Leukauf, D.; Gohm, A.; Rotach, M. W.; Wagner, J. S. (2015): The Impact of the Temperature Inversion Breakup on the Exchange of Heat and Mass in an Idealized Valley: Sensitivity to the Radiative Forcing.
In: Journal of Applied Meteorology and Climatology 54/11, pp. 2199 - 2216. (DOI)
Lutz, O.M.D.; Rode, B.M.; Bonn, G.K.; Huck, C.W. (2015): The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment.
In: Chemical Physics Letters 619, pp. 66 - 70. (DOI)
Maihom, Thana; Probst, Michael; Limtrakul, Jumras (2015): A DFT Study of Tungsten–Methylidene Formation on a W/ZSM-5 Zeolite: The Metathesis Active Site.
In: ChemPhysChem 16/15, pp. 3334 - 3339. (DOI)
Messner, Christoph B.; Bonn, Gunther K.; Hofer, Thomas S. (2015): QM/MM MD simulations of La(III)-phosphopeptide complexes.
In: Molecular BioSystems 11/1, pp. 232 - 238. (DOI)
Oesterle, F.; Ostermann, Simon; Prodan, Radu; Mayr, G.J (2015): Experiences with distributed computing for meteorological applications: grid computing and cloud computing.
In: Geoscientific Model Development 8, pp. 2067 - 2078. (DOI) (Web link)
Passler, Peter P.; Rode, Bernd M. (2015): Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies.
In: Chemical Physics Letters 638, pp. 128 - 132. (DOI)
Prasetyo, Niko; Canaval, Lorenz R.; Wijaya, Karna; Armunanto, Ria (2015): Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study.
In: Chemical Physics Letters 619, pp. 158 - 162. (DOI) (Web link)
Raksakoon, C.; Maihom, T.; Probst, M.; Limtrakul, J. (2015): Hydration of Carbon Dioxide in Copper-Alkoxide Functionalized Metal–Organic Frameworks: A DFT Study.
In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter 119/7, pp. 3564 - 3571. (DOI)
Reitberger, K.; Reimer, A.; Reimer, O.; Takahashi, H. (2015): The first full Orbit of eta Carinae seen by Fermi.
In: Astronomy & Astrophysics 577, p. A100. (DOI) (Web link)
Sauter, T.; Obleitner, F. (2015): Assessing the uncertainty of glacier mass-balance simulations in the European Arctic based on variance decomposition.
In: Geoscientific Model Development 8/12, pp. 3911 - 3928. (DOI) (Web link)
Sterdyniak, A.; Bernevig, B. A.; Cooper, N. R.; Regnault, N. (2015): Interacting bosons in topological optical flux lattices.
In: Physical Review B (Condensed Matter) 91/3, No. 035115. (DOI)
Sterdyniak, A.; Cooper, Nigel R.; Regnault, N. (2015): Bosonic integer quantum Hall effect in optical flux lattices.
In: Physical Review Letters 115/11, No. 116802. (DOI) (Web link)
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, pp. 8613 - 8622. (DOI) (Web link)
Tirler, Andreas O.; Passler, Peter P.; Rode, Bernd M. (2015): The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study.
In: Chemical Physics Letters 635, pp. 120 - 126. (DOI)
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, pp. 10335 - 10341. (DOI)
Wagner, J. S.; Gohm, A.; Rotach, M. W. (2015): Influence of along-valley terrain heterogeneity on exchange processes over idealized valleys.
In: Atmospheric Chemistry and Physics 15/12, pp. 6589 - 6603. (DOI) (Web link)
Wagner, J. S.; Gohm, A.; Rotach, M. W. (2015): The impact of valley geometry on daytime thermally driven flows and vertical transport processes.
In: Quarterly Journal of the Royal Meteorological Society 141/690, pp. 1780 - 1794. (DOI) (Web link)
Werner, M.; Kissmann, R.; Strong, A.W.; Reimer, O. (2015): Spiral arms as cosmic ray source distributions.
In: Astroparticle Physics 64, pp. 18 - 33. (DOI) (Web link)
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, pp. 10934 - 10943. (DOI) (Web link)
Wiengarten, T.; Fichtner, H.; Kleimann, J.; Kissmann, R. (2015): Implementing Turbulence Transport in the CRONOS Framework and Application to the Propagation of CMEs.
In: The Astrophysical Journal 805, No.155. (DOI) (Web link)
Wietek, A.; Sterdyniak, A.; Läuchli, A. M. (2015): Nature of chiral spin liquids on the kagome lattice.
In: Physical Review B (Condensed Matter) 92/12, No. 125122. (DOI) (Web link)

Journal Article (Review)

Rotach, M. W.; Gohm, A.; Lang, M. N.; Leukauf, D; Stiperski, I; Wagner, J. S. (2015): On the vertical exchange of heat, mass and momentum over complex, mountainous terrain.
In: Frontiers in Earth Science 3, Nr. 76. (DOI) (Web link)

Journal Article (Proceedings Paper)

Grasso, Ivan; Ritter, Marcel; Cosenza, Biagio; Benger, Werner; Hofstetter, Gunter; Fahringer, Thomas (2015): Point Distribution Tensor Computation on Heterogeneous Systems.
In: Procedia Computer Science 51, pp. 160 - 169. (DOI) (Web link)

Book Chapter (Original Paper)

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, pp. 115 - 134. (DOI)

Proceedings Article (Full Paper)

Alessi, Ferdinando; Thoman, Peter; Georgakoudis, Giorgis; Fahringer, Thomas; Nikolopoulos, Dimitrios (2015): Application-Level Energy Awareness for OpenMP.
In: Terboven, C.; de Supinski, B. R.; Reble, P.; Chapman, B. M.; Müller, M. S.: OpenMP: Heterogenous Execution and Data Movements. 11th International Workshop on OpenMP, IWOMP 2015, Aachen, Germany, October 1-2, 2015, Proceedings. Cham: Springer International Publishing (= Lecture Notes in Computer Science, 9342)., ISBN 978-3-319-24594-2, pp. 219 - 232. (DOI) (Web link)
Benedict, Shajulin; R.S., Rejitha; Gschwandtner, Philipp; Prodan, Radu; Fahringer, Thomas (2015): Energy Prediction of OpenMP Applications Using Random Forest Modeling Approach.
In: Proceedings. 2015 IEEE 29th International Parallel and Distributed Processing Symposium Workshops, IPDPSW 2015. 25–29 May 2015, Hyderabad, India. Los Alamitos: IEEE Computer Society Press (= Proceedings, International Parallel and Distributed Processing Symposium (IPDPS))., ISBN 0-7695-5510-1, pp. 1251 - 1260. (DOI)
Kissmann, R.; Werner, M.; Reimer, O; Strong, A.W. (2015): Galactic cosmic ray propagation models using Picard.
In: Proceedings of the 34th International Cosmic Ray Conference (ICRC 2015). July 30 - August 6, 2015 The Hague, The Netherlands. USA: Arxiv.org., online. (Web link)
Stauffer, R.; Umlauf, N.; Messner, J.; Mayr, G. J.; Zeileis, A. (2015): Spatio-temporal Censored Model of Precipitation Climatology.
In: Friedl, H.; Wagner, H.: Proceedings of the 30th International Workshop on Statistical Modelling. July 6-10, 2015. Linz: Johannes Kepler Universität Linz (JKU)., Vol. 1, pp. 366 - 371. (Web link)
Thoman, Peter; Gschwandtner, Philipp; Fahringer, Thomas (2015): On the Quality of Implementation of the C++11 Thread Support Library.
In: Daneshtalab, M.; Aldinucci, M.; Leppänen, V.; Lilius, J.; Brorsson, M.: 23rd Euromicro International Conference on Parallel, Distributed and Network-Based Processing (PDP 2015). 4-6 March 2015, Turku, Finland. Piscataway, NJ: Institute of Electrical and Electronics Engineers (IEEE)., ISBN 978-1-4799-8490-9, pp. 94 - 98. (DOI) (Web link)

Other Publications

Electronic Publication (Preprint)

Läuchli, A. M.; Moessner, R. (2015): Quantum simulations made easy plane. (Web link)
Ruggenthaler, M. (2015): Ground-State Quantum-Electrodynamical Density-Functional Theory. (Web link)