Publications

Magnus A. H. Christiansen, Alejandro Peña-Torres, Elvar Ö. Jónsson, Hannes Jónsson (2024). Single-Atom Substituents in Copper Surfaces May Adsorb Multiple CO Molecules. The Journal of Physical Chemistry Letters.

Amrita Goswami, Alejandro Peña-Torres, Elvar Ö. Jónsson, Sergei A. Egorov, Hannes Jónsson (2024). 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.

Mortensen Jens Jørgen, Larsen Ask Hjorth, Kuisma Mikael, Ivanov Aleksei V., Taghizadeh Alireza, Peterson Andrew, Haldar Anubhab, Dohn Asmus Ougaard, Schäfer Christian, Jónsson Elvar Örn, Hermes Eric D., Nilsson Fredrik Andreas, Kastlunger Georg, Levi Gianluca, Jónsson Hannes, Häkkinen Hannu, Fojt Jakub, Kangsabanik Jiban, Sødequist Joachim, Lehtomäki Jouko, Heske Julian, Enkovaara Jussi, Winther Kirsten Trøstrup, Dulak Marcin, Melander Marko M., Ovesen Martin, Louhivuori Martti, Walter Michael, Gjerding Morten, Lopez-Acevedo Olga, Erhart Paul, Warmbier Robert, Würdemann Rolf, Kaappa Sami, Latini Simone, Boland Tara Maria, Bligaard Thomas, Skovhus Thorbjørn, Susi Toma, Maxson Tristan, Rossi Tuomas, Chen Xi, Schmerwitz Yorick Leonard A., Schiøtz Jakob, Olsen Thomas, Jacobsen Karsten Wedel, Thygesen Kristian Sommer (2024). GPAW: An open Python package for electronic structure calculations. The Journal of Chemical Physics.

Björn Kirchhoff, Elvar Ö. Jónsson, Timo Jacob, Hannes Jónsson (2023). On the Challenge of Obtaining an Accurate Solvation Energy Estimate in Simulations of Electrocatalysis. Topics in Catalysis.

Soroush Rasti, Elvar Örn Jónsson, Hannes Jónsson, Jörg Meyer (2022). New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials. The Journal of Physical Chemistry Letters.

Elvar Örn Jónsson, Soroush Rasti, Marta Galynska, Jörg Meyer, Hannes Jónsson (2022). Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion. Journal of Chemical Theory and Computation.

Hemanadhan Myneni, Elvar Örn Jónsson, Hannes Jónsson, Asmus OugaardDohn (2022). Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion. The Journal of Physical Chemistry B.

Yorick L. A. Schmerwitz, Aleksei v. Ivanov, Elvar Ö. Jónsson, Hannes Jónsson, Gianluca Levi (2022). Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting. The Journal of Physical Chemistry Letters.

Ivanov Aleksei V., Jónsson Elvar Ö., Vegge Tejs, Jónsson Hannes (2021). Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems. Computer Physics Communications.

Björn Kirchhoff, Elvar Örn Jónsson, Asmus Ougaard Dohn, Timo Jacob, Hannes Jónsson (2021). Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.. J Chem Theory Comput.

Aleksei v. Ivanov, Gianluca Levi, Elvar Ö. Jónsson, Hannes Jónsson (2021). 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.

Aleksei v. Ivanov, Tushar K. Ghosh, Elvar Ö. Jónsson, Hannes Jónsson (2021). Mn Dimer Can Be Described Accurately with Density Functional Calculations When Self-Interaction Correction Is Applied. The Journal of Physical Chemistry Letters.

Asmus Ougaard Dohn, Elvar Örn Jónsson, Hannes Jónsson (2019). Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water. Journal of Chemical Theory and Computation.

T. Ketolainen, V. Havu, E. Ö. Jónsson, M. J. Puska (2018). Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances. Phys. Rev. Appl..

Søren Smidstrup, Daniele Stradi, Jess Wellendorff, Petr A. Khomyakov, Ulrik G. Vej-Hansen, Maeng-Eun Lee, Tushar Ghosh, Elvar Jónsson, Hannes Jońsson, Kurt Stokbro (2017). First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach. Phys. Rev. B.

A. O. Dohn, E. Ö. Jónsson, G. Levi, J. J. Mortensen, O. Lopez-Acevedo, K. S. Thygesen, K. W. Jacobsen, J. Ulstrup, N. E. Henriksen, K. B. Møller, H. Jónsson (2017). Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex. Journal of Chemical Theory and Computation.

Elvar Ö. Jónsson, Susi Lehtola, Martti Puska, Hannes Jónsson (2016). Theory and Applications of Generalized Pipek--Mezey Wannier Functions. Journal of Chemical Theory and Computation.

Marko Melander, Elvar Ö. Jónsson, Jens J. Mortensen, Tejs Vegge, Juan Maria Garcı́a Lastra (2016). Implementation of Constrained DFT for Computing Charge Transfer Rates within the Projector Augmented Wave Method. Journal of Chemical Theory and Computation.

Susi Lehtola, Elvar Ö Jónsson, Hannes Jónsson (2016). Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory.. J Chem Theory Comput.

Xinxin Cheng, Yao Zhang, Elvar Jónsson, Hannes Jónsson, Peter M. Weber (2016). Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction. Nature Communications.

Elvar Örn Jónsson, Asmus Ougaard Dohn, Hannes Jónsson (2015). Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer. Journal of Chemical Theory and Computation.

Ali Zulfikhar A., Aquino Fredy W., Wong Bryan M. (2015). The diamine cation is not a chemical example where density functional theory fails. Nature Communications.

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Hildur Gudmundsdottir, Elvar Ö Jónsson, Jonsson Hannes (2015). Calculations of Al dopant in α-quartz using a variational implementation of the Perdew--Zunger self-interaction correction. New Journal of Physics.

Kristian B. Ørnsø, Elvar Ö. Jónsson, Karsten W. Jacobsen, Kristian S. Thygesen (2015). Importance of the Reorganization Energy Barrier in Computational Design of Porphyrin-Based Solar Cells with Cobalt-Based Redox Mediators. The Journal of Physical Chemistry C.

Elvar Örn Jónsson, Susi Lehtola, Hannes Jónsson (2015). Towards an Optimal Gradient-dependent Energy Functional of the PZ-SIC Form. Procedia Computer Science.

Asmus Ougaard Dohn, Elvar Örn Jónsson, Kasper Skov Kjær, Tim Brandt Van Driel, Martin Meedom Nielsen, Karsten Wedel Jacobsen, Niels Engholm Henriksen, Klaus Braagaard Møller (2014). Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects. The Journal of Physical Chemistry Letters.

Hao Xian, Zhu Nan, Gschneidtner Tina, Elvar Ö. Jonsson, Zhang Jingdong, Moth-Poulsen Kasper, Wang Hongda, Thygesen Kristian S., Jacobsen Karsten W., Ulstrup Jens, Qijin Chi (2013). Direct measurement and modulation of single-molecule coordinative bonding forces in a transition metal complex. Nature Communications.

E. Ö. Jónsson, Thygesen K. S., Ulstrup J., K. W. Jacobsen (2011). Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions. The Journal of Physical Chemistry B.

Pavol Čekan, Elvar Örn Jónsson, Snorri Th. Sigurdsson (2009). Folding of the cocaine aptamer studied by EPR and fluorescence spectroscopies using the bifunctional spectroscopic probe Ç. Nucleic Acids Research.

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