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IREI-Supported Publications

The Icelandic Research e-Infrastructure (IREI) provides high-performance computing resources that enable advanced simulations, data analysis, and large-scale modeling. The following publications acknowledge the use of IREI resources and reflect the wide range of scientific disciplines supported by our infrastructure.

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If your publication used IREI resources and does not appear here, please email irei@hi.is with the subject “IREI Publication” and include the full citation and DOI.

Publication List​

2025

  • Rohit Goswami, Maxim Masterov, Satish Kamath, Alejandro Peña-Torres and Hannes Jónsson. Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions. Journal of Chemical Theory and Computation 21 (16), 7935-7946.
    DOI: 10.1021/acs.jctc.5c00866

  • Sonja H. M. Greiner, Freysteinn Sigmundsson, Halldór Geirsson, Steffi Burchardt and Olivier Galland. Tectonic stress as the driving mechanism for dike opening in an oblique rift setting: A deformation model of the 2021 Fagradalsfjall dike, Iceland. Geophysical Research Letters 52 (8), e2024GL113970.
    DOI: 10.1029/2024GL113970

  • Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni, Elvar Ö. Jónsson, Ragnar Bjornsson, and Hannes Jónsson. Localized and Delocalized Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals. The Journal of Physical Chemistry Letters 16 (23), 5844-5854.
    DOI: 10.1021/acs.jpclett.5c01082

  • Hendrik Schrautzer, Moritz Sallermann, Pavel F. Bessarab, and Hannes Jónsson. Identification of mechanisms of magnetic transitions using an efficient method for converging on first-order saddle points. Physical Review B, accepted.
    DOI: 10.1103/z673-hhnp

  • Charly de Marez, Angel Ruiz-Angulo and Jonathan Gula. Mesoscale induced vertical fluxes over the Iceland-Faroe ridge. Geophysical Research Letters 52, e2025GL115520.
    DOI: 10.1029/2025GL115520

  • Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi, Elvar Ö. Jónsson, Pavlo Bilous, Hannes Jónsson and Philipp Hansmann. Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure. Journal of Chemical Theory and Computation 21 (5).
    DOI: 10.1021/acs.jctc.4c01479

  • Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan, Jeng-Da Chai, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu and Andrei Manolescu. Spin configuration of an array of quantum rings controlled by cavity photons. Physical Review B 111, 115304.
    DOI: 10.1103/PhysRevB.111.115304

  • Moritz Sallermann, Amrita Goswami, Alejandro Peña-Torres and Rohit Goswami. Flowy: High performance probabilistic lava emplacement prediction. Computer Physics Communications 315, 109745.
    DOI: 10.1016/j.cpc.2025.109745

  • Ivan Tambovtsev, Yorick L. A. Schmerwitz, Gianluca Levi, Darina D. Darmoroz, Pavel V. Nesterov, Tetiana Orlova and Hannes Jónsson. Fine Tuning of the Rotational Speed of Light-Driven, Second-Generation Molecular Motors by Fluorine Substitution. The Journal of Physical Chemistry Letters 16 (16), 4014-4020.
    DOI: 10.1021/acs.jpclett.5c00408

  • Naveed Ashraf and Younes Abghoui. Dynamics of C1 and C2 products formation on (110) facets of carbides. Surfaces and Interfaces 70, 106793.
    DOI: 10.1016/j.surfin.2025.106793

  • Naveed Ashraf and Younes Abghoui. Innovative catalysis for CO reduction: Paving the way towards Greener Future. International Journal of Hydrogen Energy 136, 383-391.
    DOI: 10.1016/j.ijhydene.2025.05.044

  • Naveed Ashraf and Younes Abghoui. Electrochemical synthesis of methane on (110) facets of carbides via MvK mechanism. Electrochimica Acta 525, 146069.
    DOI: 10.1016/j.electacta.2025.146069

  • Nikolay D. Gagunashvili. Data unfolding with mean integrated square error optimization. Computer Physics Communications 308, 109473.
    DOI: 10.1016/j.cpc.2024.109473

2024

  • Natalia E. Powers-Riggs, Benedikt O. Birgisson, Sumana L. Raj, Elisa Biasin, Philipp Lenzen, Diana Bregenholt Zederkof, Morten Haubro, Dagrún K. V. Tveiten, Robert W. Hartsock, Tim B. van Driel, Kristjan Kunnus, Matthieu Chollet, Joseph S. Robinson, Silke Nelson, Ruaridh Forbes, Kristoffer Haldrup, Kasper S. Pedersen, Gianluca Levi, Asmus Ougaard Dohn, Hannes Jónsson, Klaus Braagaard Mo̷ller, Adi Natan, Martin Meedom Nielsen and Kelly J. Gaffney. Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering. Journal of the American Chemical Society 146 (20), 13962-13973.
    DOI: 10.1021/jacs.4c00817

  • Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson, Sergei A. Egorov and Hannes Jónsson. Evidence of Sharp Transitions between Octahedral and Capped Trigonal Prism States of the Solvation Shell of the Aqueous Fe3+ Ion. The Journal of Physical Chemistry Letters 15 (17), 4523-4530.
    DOI: 10.1021/acs.jpclett.4c00756

  • Sreejith Sudhakaran Jayabhavan, Hemanadhan Myneni, Morris Riedel, and Krishna K. Damodaran. Analysing the Self-Assembly Modes in Chiral Multi-Component Gels Based on Donor and Acceptor Moieties. Supramolecular Chemistry 34 (9–10), 414–26.
    DOI: 10.1080/10610278.2024.2394465

  • Elli Selenius, Alec Elías Sigurdarsson, Yorick L. A. Schmerwitz and Gianluca Levi. Orbital-Optimized Versus Time-Dependent Density Functional Calculations of Intramolecular Charge Transfer Excited States. Journal of Chemical Theory and Computation 20 (9), 3809-3822.
    DOI: 10.1021/acs.jctc.3c01319

  • Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan, Jeng-Da Chai, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu and Andrei Manolescu. Tuning of paramagnetic and diamagnetic cavity photon excitations in a square array of quantum dots in a magnetic field. Physical Review B 110, 205301.
    DOI: 10.1103/PhysRevB.110.205301

  • Vidar Gudmundsson, Vram Mughnetsyan, Hsi-Sheng Goan, Jeng-Da Chai, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu and Andrei Manolescu. Magneto-optical properties of a quantum dot array interacting with a far-infrared photon mode of a cylindrical cavity. Physical Review B 109, 235306.
    DOI: 10.1103/PhysRevB.109.235306

  • Yorick L. A. Schmerwitz, Núria Urgell Ollé, Gianluca Levi and Hannes Jónsson. Saddle Point Search Algorithms for Variational Density Functional Calculations of Excited Electronic States with Self-Interaction Correction. Proceedings of the Platform for Advanced Scientific Computing Conference (PASC '24) 19, 1–11.
    DOI: 10.1145/3659914.3659933

  • Anoop Ajaya Kumar Nair, Julian Bessner, Timo Jacob and Elvar Örn Jónsson. Advanced perturbation scheme for efficient polarizability computations. arXiv Preprint arXiv:2409.10184.
    DOI: 10.48550/arXiv.2409.10184

2023

  • Alec E. Sigurdarsson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten, Gianluca Levi and Hannes Jónsson. Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction. The Journal of Chemical Physics 159, 214109.
    DOI: 10.1063/5.0179271

  • Yorick L. A. Schmerwitz, Vilhjálmur Ásgeirsson and Hannes Jónsson. Improved Initialization of Optimal Path Calculations Using Sequential Traversal over the Image-Dependent Pair Potential Surface. Journal of Chemical Theory and Computation 20 (1), 155-163.
    DOI: 10.1021/acs.jctc.3c01111

  • Yorick L. A. Schmerwitz, Gianluca Levi and Hannes Jónsson. Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode Following. Journal of Chemical Theory and Computation 19 (12), 3634-3651.
    DOI: 10.1021/acs.jctc.3c00178

  • Vidar Gudmundsson, Vram Mughnetsyan, Nzar Rauf Abdullah, Chi-Shung Tang, Valeriu Moldoveanu and Andrei Manolescu. Controlling the excitation spectrum of a quantum dot array with a photon cavity. Physical Review B 108, 115306.
    DOI: 10.1103/PhysRevB.108.115306

  • Gro B. M. Pedersen, Melissa A. Pfeffer, Sara Barsotti, Simone Tarquini, Mattia de'Michieli Vitturi, Bergrún A. Óladóttir and Ragnar Heiðar Þrastarson. Lava flow hazard modeling during the 2021 Fagradalsfjall eruption, Iceland: applications of MrLavaLoba. Natural Hazards and Earth System Sciences 23, 3147-3168.
    DOI: 10.5194/nhess-23-3147-2023

2022

  • Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson, Hannes Jónsson and Gianluca Levi. Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. The Journal of Physical Chemistry Letters 13 (18), 3990-3999.
    DOI: 10.1021/acs.jpclett.2c00741

  • Alejandro Peña-Torres, Abid Ali, Michail Stamatakis and Hannes Jónsson. Indirect mechanism of Au adatom diffusion on the Si(100) surface. Physical Review B 105, 205411.
    DOI: 10.1103/PhysRevB.105.205411

  • Younes Abghoui. Superiority of the (100) Over the (111) Facets of the Nitrides for Hydrogen Evolution Reaction. Topics in Catalysis 65, 262-269.
    DOI: 10.1007/s11244-021-01474-5

  • Matthías Gudmunsson, Viktor Ellingsson, Egill Skúlason and Younes Abghoui. Optimizing Nitrogen Reduction Reaction on Nitrides: A Computational Study on Crystallographic Orientation. Topics in Catalysis 65, 252-261.
    DOI: 10.1007/s11244-021-01485-2

  • Jan D. Burger, Jesús Zavala, Laura V. Sales, Mark Vogelsberger, Federico Marinacci and Paul Torrey. Degeneracies between self-interacting dark matter and supernova feedback as cusp-core transformation mechanisms. Monthly Notices of the Royal Astronomical Society 513 (3), 3458-3481.
    DOI: 10.1093/mnras/stac994

  • Clara Jégousse, Pauline Vannier, René Groben, Kristinn Guðmunsson and Viggó Thor Marteinsson. Marine Microbial Communities of North and South Shelves of Iceland. Frontiers in Marine Science 9, 795835.
    DOI: 10.3389/fmars.2022.795835

  • Barði Benediktsson and Ragnar Bjornsson. Analysis of the Geometric and Electronic Structure of Spin-Coupled Iron–Sulfur Dimers with Broken-Symmetry DFT: Implications for FeMoco. Journal of Chemical Theory and Computation 18 (3), 1437-1457.
    DOI: 10.1021/acs.jctc.1c00753

  • Halo Anwar Abdulkhalaq, Nzar Rauf Abdullah and Vidar Gudmundsson. Effects of coupling strength of the electron–photon and the photon–environment interactions on the electron transport through multiple-resonances of a double quantum dot system in a photon cavity. Physica B: Condensed Matter 641. 414097.
    DOI: 10.1016/j.physb.2022.414097

2021

  • Anders Claesson, Bjarki Águst Guðmunsson and Jay Pantone. Counting Pop-Stacked Permutations in Polynomial Time. Experimental Mathematics 32 (1), 97-104.
    DOI: 10.1080/10586458.2021.1926001

  • Marta Gałyńska, Vilhjálmur Ásgeirsson, Hannes Jónsson and Ragnar Bjornsson. Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy. The Journal of Physical Chemistry Letters 12 (4), 1250-1255.
    DOI: 10.1021/acs.jpclett.0c03651

  • Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn, Timo Jacob and Hannes Jónsson. Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations. Journal of Chemical Theory and Computation 17 (9), 5863-5875.
    DOI: 10.1021/acs.jctc.1c00522

  • Vilhjálmur Ásgeirsson, Benedikt O. Birgisson, Ragnar Bjornsson, Ute Becker, Frank Neese, Christoph Riplinger and Hannes Jónsson. Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation 17 (8), 4929-4945.
    DOI: 10.1021/acs.jctc.1c00462

  • Aleksei V. Ivanov, Gianluca Levi, Elvar Ö. Jónsson and Hannes Jónsson. Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set. Journal of Chemical Theory and Computation 17 (8), 5034-5049.
    DOI: 10.1021/acs.jctc.1c00157

  • Clara Jégousse, Pauline Vannier, René Groben, Frank Oliver Glöckner and Viggó Marteinsson. A total of 219 metagenome-assembled genomes of microorganisms from Icelandic marine waters. PeerJ 9:e11112.
    DOI: 10.7717/peerj.11112

2020

  • Barði Benediktsson and Ragnar Bjornsson. Quantum Mechanics/Molecular Mechanics Study of Resting-State Vanadium Nitrogenase: Molecular and Electronic Structure of the Iron–Vanadium Cofactor. Inorganic Chemistry 59 (16), 11514-11527.
    DOI: 10.1021/acs.inorgchem.0c01320

  • Louise Steffensen Schmidt, Guðfinna Aðalgeirsdóttir, Finnur Pálsson, Peter L. Langen, Sverrir Guðmunsson and Helgi Björnsson. Dynamics simulations of Vatnajökull ice cap from 1980 to 2300. Journal of Glaciology 66 (255), 97-112.
    DOI: 10.1017/jog.2019.90

  • Jon Elvar Wallevik, Olafur Haralds Wallevik. Concrete mixing truck as a rheometer. Cement and Concrete Research 127, 105930.
    DOI: 10.1016/j.cemconres.2019.105930

  • Jon Elvar Wallevik, Wassim Mansour, Olafur Haralds Wallevik. Computational Segregation Analysis During Casting of SCC. Rheology and Processing of Construction Materials. RheoCon SCC 2019. RILEM Bookseries vol 23. Springer, Cham.
    DOI: https://doi.org/10.1007/978-3-030-22566-7_76