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Department of Chemistry Jürg Hutter

Associated publications


  • Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations: Scaling up to Complex Molecular Systems​​​​​​, Rossmannek, M.; Barkoutsos, P. K.; Ollitrault, P. J.; Tavernelli, I.; J. Chem. Phys. 154, 114105 (2021). online link


  • High Performance Global Exploration of Isomers and Isomerization Channels on Quantum Chemical Potential Energy Surface of H5C2NO2, Ohno, K.; Kishimoto, N.; Iwamoto T.; Satoh, H.; Watanabe, H. J. Comput. Chem. 42, 192-204 (2021); first published online: 04 November 2020. online link
  • G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination, Fukutani, T.; Miyazawa, K.; Iwata, S.; Satoh, H. Bull. Chem. Soc. Jpn. (2020); first published online: 25 October 2020. online link
  • Chemistry and Artificial Intelligence – Going on the Darkest Road Before Dawn of AI-Chemistry, Satoh, H. Chemistry and Chemical Industry (The Chemical Society of Japan), 73(10), 790-792 (2020).
  • Chemical Reaction Pathway Exploration and Machine Learning, Satoh, H. IQCE-News, Vol.77, 1 (2020). 
  • RMapDB: chemical reaction route map data for quantum mechanical-based data chemistry, Satoh, H.; Oda, T.; Nakakoji, K.; Uno, T.; Iwata, S.; Ohno, K. Materials Cloud Archive 2020.138 (2020); doi: 10.24435/materialscloud:5f-14. online link
  • Ionization of water as an effect of quantum delocalization at aqueous electrode interfaces, Lan, J.; Rybkin, V. V.; Iannuzzi, M. J. Phys. Chem. Lett., 11(9), 3724–3730 (2020). online link
  • Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats, Kapil, V.; Wilkins, D. M.; Lan, J.; Ceriotti, M. J. Chem. Phys., 152(12), 124104 (2020). online link
  • Bifunctional Single Atom Electrocatalysts: Coordination– Performance Correlations and Reaction Pathways, Wan,W.; Triana, C. A.; Lan, J.; Li, J.; Allen, C. S.; Zhao, Y.; Iannuzzi, M.; Patzke, G. R. ACS nano, 14(10), 13279–13293 (2020).  online link
  • Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation, Rybkin, V. V.; Stein, F.; Hutter, J.  Molecules, 34(7), 533–544 (2020). online link
  • Mechanism of aqueous carbon dioxide reduction by the solvated electron, Rybkin, V. V. J. Phys. Chem. B, 124(46), 10435– 10441 (2020). online link
  • Sampling potential energy surfaces in the condensed phase with many-body electronic structure methods, Rybkin, V. V. Chem. Eur. J., 26(2), 362–368 (2020). online link
  • Structural Phase Transition of Ruthenium Cluster Hydrides, Hehn, A.; Bumüller, D.; Klopper, W.; Kappes, M. M.; Schooss, D. J. Phys. Chem. C, 124, 14306 (2020). online link
  • Fast Increase of Nanofluidic Slip in Supercooled Water: the Key Role of Dynamics, Herrero, C.; Tocci, G.; Merabia, S.; Joly, L.; arXiv preprint arXiv:2005.08841 (2020). online link
  • Host-guest interactions on electrode surfaces for immobilization of molecular catalysts, Sévery, L.; Szczerbiński, J.; Taskin, M.; Tuncay, I.; Nunes, F. B.; Cignarella, C.; Tocci, G.; Blacque, O.; Osterwalder, J.; Zenobi, R.; Iannuzzi, M.; Tilley, D. ChemRxiv (2020)
  • Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction, Tocci, G.; Bilichenko, M.; Joly, L.; Iannuzzi, M. Nanoscale 12(20), 10994-11000, (2020). online link
  • Fast increase of nanofluidic slip in supercooled water: the key role of dynamics, Herrero, C.; Tocci, G.; Merabia, S.; Joly, L. Nanoscale, 12(39), 20396-20403 (2020). online link


  • Inexpensive modelling of quantum dynamics using path integral generalized Langevin equation thermostats, Kapil, V., Wilkins, D. M., Lan, J., Ceriotti, M., On-line link
  • Nanoscale surface redox chemistry triggered by plasmon-generated hot carriers, Yin, H., Lan, J., Goubert, G., Wang, Y.-H., Li, J.-F., Zenobi, R., Small, 15, 1903674 (2019).On-line link
  • Solution phase and surface photoisomerization of a hydrazone switch with long thermal half-life, Zheng, L.-Q., Yang, S., Lan, J., Gyr, L., Goubert, G., Qian, H., Aprahamian, I., Zenobi, R., Journal of the American Chemical Society, 141, 17637-17645 (2019).On-line link
  • DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems, Sivkov, I., Lazzaro, A., Hutter, J., On-line link
  • DBCSR: A Blocked Sparse Tensor Algebra Library, Sivkov, I., Seewald, P., Lazzaro, A., Hutter, J.,On-line link 
  • Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives,
    Hemmi, A., Cun, H., Tocci, G., Epprecht, A., Stel, B., Lingenfelder, M., Lima, L. H., Muntwiler, M., Osterwalder, J., Iannuzzi, M., Greber, T., Nano Lett. 19, 5998-6004 (2019).On-line link
  • The Rise of Catalyst Informatics: Towards Catalyst Genomics, Takahashi, K., Takahashi, L., Miyazato, I., Fujima, J., Tanaka, Y., Uno, T., Satoh, H., Ohno, K., Nishida, M., Hirai, K., Ohyama, J., Nguyen, T.N., Nishimura, S., Taniike, T., ChemCatChem 11, 1-7 (2019) On-line link
  • Quantum Chemical Exploration of Dimeric Forms of Polycyclic Aromatic Hydrocarbons, Naphthalene, Perylene, and Coronene, Ohno, K., Satoh, H., Iwamoto, T., Chem. Phys. Lett. 716, 147-154 (2019)On-line link
  • Quantum Chemical Exploration of New p-electron systems: Capsule-formed Dimers of Polycyclic Aromatic Hydrocarbons, Ohno, K., Satoh, H., Iwamoto, T., Chem. Phys. Lett. 725, 59-65 (2019)On-line link
  • Chemoinformatics for Prediction and Design, Satoh, H., Chemical Industry, 874-879 (2019).


  • Quantum Chemical Exploration of Dimeric Forms of Polycyclic Aromatic Hydrocarbons, Naphthalene, Perylene, and Coronene, Ohno, K. and Satoh, H. and Iwamoto, T., Chemical Physics Letters , 147-154 (2019) On-line link
  • Exploration of Carbon Allotropes with Four-Membered Ring Structures on Quantum Chemical Potential Energy Surfaces, Ohno, K. and Satoh, H. and Iwamoto, T. and Tokoyama, H. and Yamakado, H., Journal of Computational Chemistry , 14-28 (2019) On-line link
  • The Rise of Catalyst Informatics: Towards Catalyst Genomics, Takahashi, K. and Takahashi, L. and Miyazato, I. and Fujima, J. and Tanaka, Y. and Uno, T. and Satoh, H. and Ohno, K. and Nishida, M. and Hirai, K. and Ohyama, J. and Nguyen, T. and Nishimura, S. and Taniike, T., ChemCatChem , 1146-1152 (2019) On-line link
  • Engineering of Entanglement and Spin State Transfer via Quantum Chains of Atomic Spins at Large Separations, Bazhanov, D. and Sivkov, I. and Stepanyuk, V., Scientific Reports , 14118 (2018) On-line link


  • Engineering Efficient P-Type TMD/Metal Contacts Using Fluorographene as a Buffer Layer, Musso, T. and Kumar, P. and Grossman, J. and Foster, A., Adv. Electron. Mater. , (2017) On-line link
  • On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water, Sosso, G. and Caravati, S. and Rotskoff, G. and Vaikuntanathan, S. and Hassanali, A., J. Phys. Chem. A , 370-380 (2017) On-line link
  • Global Exploration of Isomers and Isomerization Channels on the Quantum Chemical Potential Energy Surface of H3CNO3, Ohno, K. and Kishimoto, N. and Iwamoto, T. and Satoh, H., J. Comput. Chem. , (2017) On-line link
  • A New Approach for Predicting Gas Separation Performances of MOF Membranes, Gurdal, Y. and Keskin, S., Journal of Membrane Science , 45-54 (2016) On-line link


  • Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics, Luber, S., The Journal of Physical Chemistry Letters 7, 5183-5187 (2016) On-line link
  • Potential Energy Surface-Based Automatic Deduction of Conformational Transition Networks and Its Application on Quantum Mechanical Landscapes of d-Glucose Conformers, Satoh, H. and Oda, T. and Nakakoji, K. and Uno, T. and Tanaka, H. and Iwata, S. and Ohno, K., Journal of Chemical Theory and Computation 12, 5293-5308 (2016) On-line link
  • Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility, Hodel, F. and Luber, S., ACS Catalysis 6, 6750-6761 (2016) On-line link
  • Symmetry Breaking in Chiral Ionic Liquids Evidenced by Vibrational Optical Activity, Oulevey, P. and Luber, S. and Varnholt, B. and Bürgi, T., Angewandte Chemie International Edition 55, 11787-11790 (2016) On-line link
  • The quantum chemical search for novel materials and the issue of data processing: The InfoMol project, Lüthi, H. and Heinen, S. and Schneider, G. and Glöss, A. and Brändle, M. and King, R. and Pyzer-Knapp, E. and Alharbi, F. and Kais, S., Journal of Computational Science 15, 65-73 (2016) On-line link
  • Influence of the exchange and correlation functional on the structure of amorphous InSb and In3SbTe2 compounds, Gabardi, S. and Caravati, S. and Los, J. and Kühne, T. and Bernasconi, M., The Journal of Chemical Physics 144, 204508 (2016) On-line link
  • A Rhodium–Pentane Sigma-Alkane Complex: Characterization in the Solid State by Experimental and Computational Techniques, Chadwick, F. and Rees, N. and Weller, A. and Krämer, T. and Iannuzzi, M. and Macgregor, S., Angewandte Chemie International Edition 55, 3677-3681 (2016) On-line link
  • Electronic communication in phosphine substituted bridged dirhenium complexes – clarifying ambiguities raised by the redox non-innocence of the C4H2- and C4-bridges, Li, Y. and Blacque, O. and Fox, T. and Luber, S. and Polit, W. and Winter, R. and Venkatesan, K. and Berke, H., Dalton Transactions 45, 5783-5799 (2016) On-line link
  • What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways, Hodel, F. and Luber, S., ACS Catalysis 6, 1505-1517 (2016) On-line link
  • Ab initio molecular dynamics study of collective excitations in liquid H2O and D2O: Effect of dispersion corrections, Bryk, T. and Seitsonen, A., Condensed Matter Physics 19, 23604 (2016) On-line link
  • S-Trifluoromethylation of Thiols by Hypervalent Iodine Reagents: A Joint Experimental and Computational Study, Sala, O. and Santschi, N. and Jungen, S. and Lüthi, H. and Iannuzzi, M. and Hauser, N. and Togni, A., Chemistry – A European Journal 22, 1704-1713 (2016) On-line link
  • Thiourea Derivatives as Potent Inhibitors of Aluminum Corrosion: Atomic-Level Insight into Adsorption and Inhibition Mechanisms, Weder, N. and Alberto, R. and Koitz, R., The Journal of Physical Chemistry C 120, 1770-1777 (2016) On-line link
  • Electronic structure of reconstructed Au(111) studied with density functional theory, Seitsonen, A., Surface Science 643, 150-155 (2016) On-line link


  • Role of Water in the Puzzling Mechanism of the Final Aromatization Step Promoted by the Human Aromatase Enzyme. Insights from QM/MM MD Simulations , Sgrignani, J. and Iannuzzi, M. and Magistrato, A., Journal of Chemical Information and Modeling 55, 2218-2226 (2015) On-line link
  • Ar Implantation at the hBN/Rh(111) Nanomesh by ab Initio Molecular Dynamics, Iannuzzi, M., Journal of Physical Chemistry C 119, 22198-22207 (2015) On-line link
  • Exploring Raman optical activity for transition metals: From coordination compounds to solids , Luber, S., Biomedical Spectroscopy and Imaging 4, 255-268 (2015) On-line link
  • Proton disorder in cubic ice: Effect on the electronic and optical properties, Garbuio, V. and Cascella, M. and Kupchak, I. and Pulci, O. and Seitsonen, A.P., Journal of Chemical Physics 143, 084507 (2015) On-line link
  • Pressure-induced emergence of unusually high-frequency transverse excitations in a liquid alkali metal: Evidence of two types of collective excitations contributing to the transverse dynamics at high pressures, Bryk, T. and Ruocco, G. and Scopigno, T. and Seitsonen, A.P.f, Journal of Chemical Physics 143, 104502, (2015) On-line link
  • Single molecule magnets grafted on gold: magnetic properties from ab initio molecular dynamics, Lunghi, A. and Iannuzzi, M. and Sessoli, R. and Totti, F., Journal of Materials Chemistry C 3, 7294-7304, (2015) On-line link
  • Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution, Praont-Schwarz, M. and Schreck, S. and Iannuzzi, M. and Nibbering, E.T.J. and Odelius, M. and Wernet, P., Journal of Physical Chemistry B 119, 8115-8124 (2015) On-line link
  • A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction, Koitz, R. and Norskov, J.K. and Studt, F., Physical Chemistry Chemical Physics 17, 12722-12727 (2015) On-line link
  • Ar implantation beneath graphene on Ru(0001): Nanotents and "can-opener" effect, Cun, H. and Iannuzzi, M. and Hemmi, A. and Osterwalder, J. and Greber, T., Surface Science 634, 95-102 (2015) On-line link
  • Many-body transitions in a single molecule visualized by scanning tunnelling microscopy, Schulz, F. and Ijas, M. and Drost, R. and Haemmeleinen, S.K. and Harju, A. and Seitsonen, A.P. and Liljeroth, P., Nature Physics 11, 229-234 (2015) On-line link
  • Ar Implantation at the hBN/Rh(111) Nanomesh by ab Initio Molecular Dynamics, Iannuzzi, M., Journal of Physical Chemistry C 119, 22198-22207 (2015) On-line link
  • Probing hydrogen bonding orbitals: resonant inelastic soft X-ray scattering of aqueous NH3, Weinhardt, L. and Ertan, E. and Iannuzzi, M. and Weigand, M. and Fuchs, O. and Baer M. and Blum, M. and Denlinger, J.D. and Yang, W. and Umbach, E. and Odelius, M. and Heske, C., Physical Chemistry Chemical Physics 17, 27145-27153, 2015 On-line link
  • 3d-4f {CoII3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts, Evangelisti, F. and Moree. and Hodel, F. and Luber, S. and Patzke, G.R., Journal of the American Chemical Society 137, 11076-11084 (2015) On-line link
  • Homogeneous Photochemical Water Oxidation with Cobalt Chloride in Acidic Media, Liu, H. and Schilling, M. and Yulikov, M. and Luber, S. and Patzke, G.R., ACS Catalysis 5, 4994-4999 (2015) On-line link
  • Carbon dioxide in silicate melts at upper mantle conditions: Insights from atomistic simulations, Vuilleumier, R. and Seitsonen, A.P. and Sator, N. and Guillot, B., Chemical Geology (2015) On-line link


  • Local electric dipole moments for periodic systems via density functional theory embedding, Luber, S., J. Chem. Phys. 141, 234110 (2014) On-line link
  • Structure, equation of state and transport properties of molten calcium carbonate (CaCO3) by atomistic simulations, Vuilleumier, R.; Seitsonen, A. P.; Sator, N.; Guillot, B.; Geochimica et Cosmochimica Acta 141, 547-566 (2014) On-line link
  • Formation, migration, and clustering of point defects in CuInSe2 from first principles, Oikkonen, L. E.; Ganchenkova, M. G.; Seitsonen, A. P.; Nieminen, R. M.J. Phys. Condens. Matter 26, 345501 (2014) On-line link
  • Where does the Raman optical activity of [Rh(en)3]3+ come from? Insight from a combined experimental and theoretical approach, Humbert-Droz, M.; Oulevey, P.; Lawson Daku, L. M.; Luber, S.; Hagemann, H.; Bürgi, T. Phys Chem Chem Phys 16, 23260-23273 (2014) On-line link
  • Identifying Photoreaction Products in Cinnamate-Based Photoalignment Materials, Adams, D. J.; Chappellet, S.; Lincker, F.; Ibn-Elhaj, M.; Watts, B.; Iannuzzi, M.; Jung, D. S.; Pignedoli, C. A. and Passerone, D., Journal of Physical Chemistry C 118, 15422-15433 (2014) On-line link
  • Charge-density correlations in pressurized liquid lithium calculated using ab initio molecular dynamics, Bryk, T.; Klevets, I.; Ruocco, G.; Scopigno, T. and Seitsonen, A. P., Physical Review B 90 (2014)On-line link
  • Two-Nanometer Voids in Single-Layer Hexagonal Boron Nitride: Formation via the “Can-Opener” Effect and Annihilation by Self-Healing,Cun, H.; Iannuzzi, M.; Hemmi, A.; Osterwalder, J. and Greber, T., ACS Nano 8, 7423-7431 (2014) On-line link
  • Implantation Length and Thermal Stability of Interstitial Ar Atoms in Boron Nitride Nanotents, Cun, H.; Iannuzzi, M.; Hemmi, A.; Osterwalder, J. and Greber, T., ACS Nano 8, 1014-1021 (2014) On-line link
  • Self-Assembly and Chemical Modifications of Bisphenol A on Cu(111): Interplay Between Ordering and Thermally Activated Stepwise Deprotonation, Fischer, S.; Papageorgiou, A. C.; Lloyd, J. A.; Oh, S. C.; Diller, K.; Allegretti, F.; Klappenberger, F.; Seitsonen, A. P.; Reichert, J. and Barth, J. V., ACS Nano 8, 207-215 (2014) On-line link
  • Epitaxial hexagonal boron nitride on Ir(111): A work function template, Schulz, F.; Drost, R.; Hamalainen, S. K.; Demonchaux, T.; Seitsonen, A. P. and Liljeroth, P., Physical Review B 89 (2014) On-line link
  • Five-Vertex Lanthanide Coordination on Surfaces: A Route to Sophisticated Nanoarchitectures and Tessellations, Urgel, J. I.; Ecija, D.; Auwaerter, W.; Papageorgiou, A. C.; Seitsonen, A. P.; Vijayaraghavan, S.; Joshi, S.; Fischer, S.; Reichert, J. and Barth, J. V., Journal of Physical Chemistry C 118, 12908-12915 (2014) On-line link
  • Structural Information on the Au-S Interface of Thiolate-Protected Gold Clusters: A Raman Spectroscopy Study, Varnholt, B.; Oulevey, P.; Luber, S.; Kumara, C.; Dass, A. and Buergi, T., Journal of Physical Chemistry C 118, 9604-9611 (2014) On-line link


  • Closer to Photosystem II: A Co4O4 cubane catalyst with flexible ligand architecture, Fabio Evangelisti, Robin Güttinger, René Moré, Sandra Luber and Greta R Patzke, Journal of the American Chemical Society 135, 18734–18737 (2013) On-line link
  • Hybrid functionals for solids with an optimized Hartree–Fock mixing parameter, David Koller, Peter Blaha and Fabien Tran, Journal of Physics: Condensed Matter 25, 435503 (2013) On-line link
  • Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline, Michał A Kochman, Andrzej Bil and Carole A Morrison, Physical Chemistry Chemical Physics 15, 10803-10816 (2013) On-line link
  • Immobilizing individual atoms beneath a corrugated single layer of boron nitride, Huanyao Cun, Marcella Iannuzzi, Adrian Hemmi, Silvan Roth, Jürg Osterwalder and Thomas Greber, Nano Letters 13, 2098-2103 (2013) On-line link
  • Effect of sodium incorporation into CuInSe2 from first principles, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Applied Physics 114, 083503 (2013) On-line link
  • Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal, Taras Bryk, Simone De Panfilis, Federico A. Gorelli, Eugene Gregoryanz, Michael Krisch, Giancarlo Ruocco, Mario Santoro, Tullio Scopigno and Ari Paavo Seitsonen, Physical Review Letters 111, 077801 (2013) On-line link
  • Computational Studies on SAMs of {Mn6} SMMs on Au(111): Do Properties Change upon Grafting?, Federico Totti, Gopalan Rajaraman, Marcella Iannuzzi and Roberta Sessoli, The Journal of Physical Chemistry C 117, 7186-7190 (2013) On-line link
  • Assessment of DFT functionals with NMR chemical shifts, Robert Laskowski, Peter Blaha and Fabien Tran, Physical Review B 87 195130 (2013) On-line link
  • Solvent Effects in calculated vibrational raman optical activity spectra of α-helices, Sandra Luber, The Journal of Physical Chemistry A 117, 2760-2770 (2013) On-line link
  • Five-vertex Archimedean surface tessellation by lanthanide-directed molecular self-assembly, David Ecija, José I Urgel, Anthoula C Papageorgiou, Sushobhan Joshi, Willi Auwärter, Ari Paavo Seitsonen, Svetlana Klyatskaya, Mario Ruben, Sybille Fischer, Saranyan Vijayaraghavan, Joachim Reichert and Johannes V Barth, The Proceedings of the National Academy of Sciences of the USA, 110, 6678-6681 (2013) On-line link
  • Mass transport in CuInSe2 from first principles, Laura E Oikkonen, Maria G Ganchenkova, Ari Paavo Seitsonen and Risto M Nieminen, Journal of Applied Physics, 113 133510 (2013) On-line link
  • Combined ARPES and STM study of Pb/Au(111) Moiré structure: One overlayer, two symmetries, Alberto Crepaldi, Stéphane Pons, E Frantzeskakis, F Calleja, M Etzkorn, Ari Paavo Seitsonen, Klaus Kern, Harald Brune and Marco Grioni, Physical Review B, 87 115138 (2013) On-line link
  • Photoelectron diffraction in the x-ray and ultraviolet regime: Sn-phthalocyanine on Ag(111), Michael Greif, Luca Castiglioni, Ari Paavo Seitsonen, Silvan Roth, Jürg Osterwalder and Matthias Hengsberger, Physical Review B, 87 085429 (2013) On-line link
  • Extracting chemical information from plane wave calculations by a "fuzzy atoms" analysis, Imre Bako, Andras Stirling, Ari Paavo Seitsonen and I Mayer, Chemical Physics Letters, 563 97-101 (2013) On-line link
  • Silver in geological fluids from in situ X-ray absorption spectroscopy and first-principles molecular dynamics, Gleb S Pokrovski, Jacques Roux, Guillaume Ferlat, Romain Jonchiere, Ari Paavo Seitsonen, Rodolphe Vuilleumier and Jean-Louis Hazemann, Geochimica et Cosmochimica Acta, 106 501-523 (2013) On-line link


  • Aqueuous redox chemistry and the electronic band struture of liquid water, Christopher Adriaanse, Jun Cheng, Vincent Chau, Marialore Sulpizi, Joost VandeVondele and Michiel Sprik, Journal of Physical Chemistry Letters 3, 3411-3415 (2013) On-line link
  • Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110), Jun Cheng, Marialore Sulpizi, Joost VandeVondele and Michiel Sprik, ChemCatChem 4 636–640 (2012) On-line link
  • Vibrational spectra of phosphate ions in aqueous solution probed by first-principles molecular dynamics, Joost VandeVondele, Philipp Tröster, Paul Tavan and Gerald Mathias, Journal of Physical Chemistry A 116 2466–2474 (2012) On-line link
  • Speed limits for acid base chemistry in aqueous solutions, Mateusz L Donten, Joost VandeVondele and Peter Hamm, Chimia 66 182–186 (2012) On-line link
  • Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics, Ondrej Marsalek, Frank Uhlig, Joost Vandevondele and Pavel Jungwirth, Accounts of Chemical Research 45 23–32 (2012) On-line link
  • Nature of the attractive interaction between proton acceptors and organic ring systems, Emmanuel Arras, Ari Paavo Seitsonen, Florian Klappenberger and Johannes V Barth, Physical Chemistry Chemical Physics 14, 15995-16001 (2012); On-line link
  • Hidden polymorphs drive vitrification in B2O3, Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri and Francesco Mauri, Nature Materials 11, 925-929 (2012); On-line link
  • Electronic structure of an organic/metal interface: Pentacene/Cu(110), Kathrin Müller, Ari Paavo Seitsonen, Thomas Brugger, James Westover, Thomas Greber, Thomas A Jung and Abdelkader Kara, Journal of Physical Chemistry C 116, 23465-23471 (2012); On-line link
  • Microscopic origins of the anomalous melting behavior of sodium under high pressure, Hagai Eshet, Rustam Z Khaliullin, Thomas D Kühne, Jörg Behler and Michele Parrinello, Physical Review Letters 108 115701 (2012) On-line link
  • Frenkel pair recombinations in UO2: Importance of explicit description of polarisability in core-shell molecular dynamics simulations, Fabien Devynck, Marcella Iannuzzi and Matthias Krack, Physical Review B 85 183103 (2012) On-line link
  • Adsorption of silicon on Au(110): An ordered two dimensional surface alloy, Hanna Enriquez, Andrew Mayne, Abdelkader Kara, Sébastien Vizzini, Silvan Roth, Boubekeur Lalmi, Ari P Seitsonen, Bernard Aufray, Thomas Greber, Rachid Belkhou, Gérald Dujardin and Hamid Oughaddou, Applied Physics Letters 101 021605 (2012) On-line link
  • Ab initio molecular dynamics study of water oxidation reaction pathways in mono-Ru catalysts, José Luis Vallés-Pardo, Marieke C Guijt, Marcella Iannuzzi, Khurram S Joya, Huub J M de Groot and Francesco Buda, ChemPhysChem 13 140-146 (2012) On-line link
  • First-principles analysis of H2O adsorption on the (110) surfaces of SnO2, TiO2 and their solid solutions, Konstanze R Hahn, Antonio Tricoli, Gianluca Santarossa, Angelo Vargas and Alfons Baiker, Langmuir 28 1646–1656 (2012) On-line link
  • Selective supramolecular fullerene-porphyrin interactions and switching in surface-confined C60-Ce(TPP)2 dyads, Saranayan Vijayaraghavan, David Ecija, Willi Auwärter, Sushobhan Joshi, Knud Seufert, Ari Paavo Seitsonen, Kentaro Tashiro and Johannes V Barth, NanoLetters, 12 4077 (2012) On-line link
  • Effect of dispersion on the structure and dynamics of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate, Alfonso S Pensado, Martin Brehm, Jens Thar, Ari P Seitsonen and Barbara Kirchner, ChemPhysChem 13 1845-1853 (2012) On-line link
  • Chemical transformations drive complex self-assembly of uracil on close-packed coinage metal surfaces, Anthoula C Papageorgiou, Sybille Fischer, Joachim Reichert, Katharina Diller, Florian Blobner, Florian Klappenberger, Francesco Allegretti, Ari P Seitsonen and Johannes V Barth, ACS Nano 6 2477-2486 (2012) On-line link
  • "First-Principles" kinetic Monte Carlo simulations revisited: CO oxidation over RuO2(110), Franziska Hess, Attila Farkas, Ari P Seitsonen and Herbert Over, Journal of Computational Chemistry 33 757-766 (2012) On-line link
  • A hierarchically organised bimolecular ladder-network exhibiting guided one-dimensional diffusion, Younes Makoudi, Emmanuel Arras, Nenad Kepcija, Wolfgang Krenner, Svetlana Klyatskaya, Florian Klappenberger, Mario Ruben, Ari Paavo Seitsonen and Johannes V Barth, ACS Nano 6 549-556 (2012) On-line link
  • Adsorption of chlorine on Ru(0001): A combined density functional theory and quantitative low energy electron diffraction study, Jan Philipp Hofmann, Stefan F Rohrlack, Franziska Heß, Jan C Goritzka, Philipp P T Krause, Ari P Seitsonen, Wolfgang Moritz and Herbert Over, Surface Science 606 297-304 (2012) On-line link
  • From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems, Mathieu Salanne, Leonardo J A Siqueira, Ari P Seitsonen, Paul A Madden and Barbara Kirchner, Faraday Discussions 154 171-188 (2012) On-line link
  • A review on silicene - New candidate for electronics, Abdelkader Kara, Hanna Enriquez, Ari P Seitsonen, LC Lew Yan Voon, Sébastien Vizzini, Bernard Aufray and Hamid Oughaddou, Surface Science Reports 67 1-18 (2012) On-line link


  • Chasing charge localization and chemical reactivity following phoionization in liquid water, Ondrej Marsalek, Christopher G Elles, Piotr A Pieniazek, Eva Pluhařová, Joost VandeVondele, Stephen E Bradforth and Pavel Jungwirth, Journal of Chemical Physics 135 224510 (2011) On-line link
  • Large variation of vacancy formation energies in the surface of crystalline ice,M Watkins, D Pan, E G Wang, A Michaelides Joost VandeVondele and B Slater, Nature Materials 10 794-798 (2011) On-line link
  • A comparison of accelerators for direct energy minimization in electronic structure calculations, Kurt Baarman and Joost VandeVondele, Journal of Chemical Physics 134 244104 (2011) On-line link
  • The influence of density functional approximations on the description of LiH + NH3 -> LiNH2 + H2 reaction, Marie-Laure Bonnet and Vincent Tognetti, Chemical Physics Letters 511 427-433 (2011) On-line link
  • Theoretical study of the (110) surface of Sn1-xTixO2 solid solutions with different distribution and content of Ti, Konstanze R Hahn, A Tricoli, Gianluca Santarossa, Attilio Vargas and A Baiker, Surface Science 605, 1476-1482 (2011) On-line link
  • Van der Waals effects in ab initio water at ambient and supercritical conditions, Romain Jonchiere, Ari P Seitsonen, Guillaume Ferlat, A Marco Saitta and Rodolphe Vuilleumier, Journal of Chemical Physics 135, 154503 (2011) On-line link
  • Vacancies in CuInSe2: New insights from hybrid-functional calculations, Laura E Oikkonen, Maria G Ganchenkova, Ari P Seitsonen and Risto M Nieminen, Journal of Physics: Condensed Matter 23, 422202 (2011) On-line link
  • Density Functional Study on Morphology and Photoabsorption of CdSe Nanoclusters, Mauro Del Ben, Remco W A Havenith, Ria Broer and Mauro Stener, Journal of Physical Chemistry C 115, 16782-16796 (2011) On-line link
  • A consistent picture of the proton release mechanism of oNBA in water by ultrafast spectroscopy and ab initio molecular dynamics, Mateusz L Donten, Peter Hamm and Joost VandeVondele, Journal of Physical Chemistry B 115 1075-1083 (2011) On-line link
  • Growth and characterization of fullerene nanocrystals on NaCl/Au(111), Frédéric Rossel, Marina Pivetta, François Patthey, Elizabeta Cavar, Ari P Seitsonen and Wolf-Dieter Schneider, Physical Review B 84 075426 (2011) On-line link


  • Insight into Fundamental, Overtone, and Combination IR Bands of Surface and Bulk Ba(NO3)2 by Ab Initio Molecular Dynamics, Holger Hesske, Atsushi Urakawa, Joost VandeVondele and Alfons Baiker, Journal of Physical Chemistry C 114, 15042-15048 (2010) On-line link
  • Metadynamics Simulations of Enantioselective Acylation Give Insights into the Catalytic Mechanism of Burkholderia cepacia Lipase, Luca Bellucci, Teodoro Laino, Andrea Tafi and Maurizio Botta, Journal of Chemical Theory and Computation 6 1145-1156 (2010) On-line link
  • Oxidation of HCl over TiO2-Supported RuO2: A Density Functional Theory Study, Ari Paavo Seitsonen and Herbert Over, Journal of Physical Chemistry C 114, 22624–22629 (2010) On-line link
  • Strong 3p-T1u hybridization in Ar@C60, Martin Morscher, Ari Paavo Seitsonen, S Ito, H Takagi, N Dragoe and Thomas Greber, Physical Review A 82, 051201 (2010) On-line link
  • Thermodynamics of water modeled using ab initio simulations, Valéry Weber and D. Asthagiri, Journal of Chemical Physics 133, 141101 (2010) On-line link
  • Wave function extended Lagrangian Born-Oppenheimer molecular dynamics, Peter Steneteg, Igor A. Abrikosov, Valéry Weber and Anders M. N. Niklasson, Physical Review B 82, 075110 (2010) On-line link
  • Free energy surface of two- and three-dimensional transitions of Au12 nanoclusters obtained by ab initio metadynamics, Gianluca Santarossa, Angelo Vargas, Marcella Iannuzzi and Alfons Baiker, Physical Review B 81, 174205 (2010) On-line link
  • Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals, Valéry Weber, S. Merchant, P. D. Dixit and D. Asthagiri, Journal of Chemical Physical 132, 204509 (2010) On-line link
  • Hydrogen Forms in Water by Proton Transfer to a Distorted Electron, O. Marsalek, T. Frigato, Joost VandeVondele, S. E. Bradforth, B. Schmidt, C. Schutte and Pavel Jungwirth, Journal of Physical Chemistry B 114, 915-920 (2010) On-line link
  • Point defects at the ice (0001) surface, M. Watkins, Joost VandeVondele and B. Slater, Proceedings of the National Academy of Sciences of the United States America 107, 12429-12434 (2010) On-line link
  • Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water and ammonia, Ari P Seitsonen, A Marco Saitta, Tobias Wassmann, Michele Lazzeri and Francesco Mauri, Physical Review B 82 115425 (2010) On-line link
  • Dynamic response of chlorine atoms on a RuO2(110) model catalyst surface, Jan Philipp Hofmann, Stefan Zweidinger, Ari Paavo Seitsonen, Attila Farkas, Marcus Knapp, Olivier Balmes, Edvin Lundgren, Jesper N Andersen and Herbert Over, Physical Chemistry Chemical Physics 12, 15358-15366 On-line link
  • Atomically precise bottom-up fabrication of graphene nanoribbons, Jinming Cai, Pascal Ruffieux, Rached Jaafar, Marco Bieri, Thomas Braun, Stephan Blankenburg, Matthias Muoth, Ari P. Seitsonen, Moussa Saleh, Xinliang Feng, Klaus Müllen and Roman Fasel, Nature 466, 470-473 (2010) On-line link
  • Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111), Willi Auwärter, Knud Seufert, Florian Klappenberger, Joachim Reichert, Alexander Weber-Bargioni, Alberto Verdini, Dean Cvetko, Martina Dell'Angela, Luca Floreano, Albano Cossaro, Gregor Bavdek, Alberto Morgante, Ari P Seitsonen and Johannes V. Barth, Physical Review B 81, 245403 (2010) On-line link
  • Hydrogen-Promoted Chlorination of RuO2(110), Jan Philipp Hofmann, Stefan Zweidinger, Marcus Knapp, Ari Paavo Seitsonen, Karina Schulte, Jesper N. Andersen, Edvin Lundgren and Herbert Over, Journal of Physical Chemistry C 114, 10901-10909 (2010) On-line link


  • Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics, Angelo Vargas, Gianluca Santarossa, Marcella Iannuzzi and Alfons Baiker, Physical Review B 80, 195421 (2009) On-line link
  • Aromatic Borozene, N. G. Szwacki, V. Weber, C. J. Tymczak, Nanoscale Research Letters 4, 1085-1089 (2009) On-line link
  • Effect of Counter Ions on the Silica Oligomerization Reaction, T. T. Trinh, A. P. J. Jansen, R. A. van Santen, Joost VandeVondele and E. J. Meijer, ChemPhysChem 10, 1775-1782 (2009) On-line link
  • Extended Lagrangian Born-Oppenheimer molecular dynamics with dissipation, A. M. N. Niklasson, P. Steneteg, A. Odell, N. Bock, M. Challacombe, C. J. Tymczak, E. Holmstroem, G. Zheng and Valéry Weber, Journal of Chemical Physics 130, 214109 (2009) On-line link
  • The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion, C. Adriaanse, Marialore Sulpizi, Joost VandeVondele and Michiel Sprik, Journal of the American Chemical Society 131, 6046 (2009) On-line link


  • Ab initio molecular dynamics simulation of a medium-sized water cluster anion: From an interior to a surface-located excess electron via a delocalized state, T. Frigato, J. VandeVondele, B. Schmidt, C. Schutte and P. Jungwirth, Journal of Physical Chemistry A 112, 6125-6133 (2008) On-line link
  • Electronic structure of the water dimer cation, P.A. Pieniazek, J. VandeVondele, P. Jungwirth, A.I. Krylov and S.E. Bradforth, Journal of Physical Chemistry A 112, 6159-6170 (2008) On-line link
  • Importance of the Number of Acid Molecules and the Strength of the Base for Double-Ion Formation in (H2SO4)m Base (H2O)6 Clusters, K.E. Anderson, J.I. Siepmann, P.H. McMurry and Joost VandeVondele, Journal of the American Chemical Society 130, 14144-14147 (2008) On-line link


  • Solvation of p-coumaric acid in water, E.J.M. Leenders, J. VandeVondele, P.G. Bolhuis and E.J. Meijer, Journal of Physical Chemistry B 111 13591-13599 (2007) On-line link
  • Migration of positively charged defects in alpha-quartz, Teodoro Laino, Davide Donadio and I-Feng W. Kuo, Physical Review B 76, 195210 (2007) On-line link
  • Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics, Joost VandeVondele, Regla Ayala, Marialore Sulpizi and Michiel Sprik, Journal of Electroanalytical Chemistry 607, 113-120 (2007) On-line link
  • Electron Transfer Properties from Atomistic Simulations and Density Functional Theory, Joost VandeVondele, Marialore Sulpizi and Michiel Sprik, Chimia 61, 155-158 (2007) On-line link
  • Calculation of redox properties: Understanding short- and long-range effects in rubredoxin, Marialore Sulpizi, Simone Raugei, Joost VandeVondele, Paolo Carloni and Michiel Sprik, Journal of Physical Chemistry B 111, 3969-3976 (2007) On-line link
  • Ab initio molecular dynamics study of ascorbic acid in aqueous solution, F. Costanzo, Marialore Sulpizi, Joost Vandevondele and R.G. Della Valle, Molecular Physics 105, 17-23 (2007) On-line link


  • Large dispersion of incoherent spectral features in highly ordered C60 chains, Anna Tamai, Ari P Seitsonen, Thomas Greber and Jürg Osterwalder, Physical Review B 74, 085407 (2006) On-line link
  • Proton transfer in imidazole-based molecular crystals, Marcella Iannuzzi, Journal of Chemical Physics 124, 204710 (2006) On-line link
  • Electronic structure of an ordered Pb/Ag(111) surface alloy: Theory and experiment, D. Pacile, C.R. Ast, M. Papagno, C. Da Silva, L. Moreschini, M. Falub, Ari P Seitsonen and Marco Grioni, Physical Review B 73, 245429 (2006) On-line link
  • Ultrathin Rh films on Ru(0001): Oxidation in confinement, Y. B. He, Ari P. Seitsonen and Herbert Over, Journal of Chemical Physics 124, 034706 (2006) On-line link
  • Lithium hydroxide phase transition under high pressure: An ab initio molecular dynamics study, M. Pagliai, Marcella Iannuzzi, G. Cardini, Michele Parrinello and V. Schettino, ChemPhysChem 7, 141-147 (2006) On-line link


  • Doping-induced reorientation of C60 molecules on Ag(111), Anna Tamai, Ari P Seitsonen, Roman Fasel, Z.-X. Shen, Jürg Osterwalder and Thomas Greber, Physical Review B 72, 085421 (2005) On-line link
  • Rocking-motion-induced charging of C60 on h-BN/Ni(111), Matthias Muntwiler, W. Auwarter, Ari P Seitsonen, Jürg Osterwalder and Thomas Greber Physical Review B 71, 121402 (2005) On-line link
  • Irregular stacking sequence in the initial growth of ultrathin Rh films on Ru(0001), Y.B. He, Ari P Seitsonen, Herbert Over, Physical Review B 72, 075432 (2005) On-line link
  • beta-Lactone synthesis from epoxide and CO: Reaction mechanism revisited, Andras Stirling, Marcella Iannuzzi, Michele Parrinello, F. Molnar, V. Bernhart and G.A. Luinstra, Organometallics 24, 2533-2537 (2005) On-line link
  • Hydrogen transfer reaction on the surface of an oxide catalyst, Markus Knapp, Daniela Crihan, Ari P Seitsonen and Herbert Over, Journal of the American Chemical Sociecty 127, 3236-3237 (2005) On-line link
  • Understanding the Structural Deactivation of Ruthenium Catalysts on an Atomic Scale under both Oxidizing and Reducing Conditions, J. Aßmann, D. Crihan, Markus Knapp, Edvin Lundgren, E. Löffler, Martin Muhler, V. Narkhede, Herbert Over, M. Schmid, Ari P Seitsonen and Peter Varga, Angewandte Chemie 117, 939-942 (2005) On-line link


  • The (sqrt7xsqrt7)R19.1-C6H6 Adsorption Structure on Co{0001}: a Combined Tensor LEED and DFT Study, Katariina Pussi, M. Lindroos, K. Habermehl-Cwirzen, J. Katainen, Jouko Lahtinen and Ari P Seitsonen, Surface Science 572, 1-10 (2004) On-line link
  • Catalytic activity of RuO2(100) Surface in the Oxidation of CO, Markus Knapp, Ari P Seitsonen, Young Doek Kim and Herbert Over, Journal of Physical Chemistry B 108, 14392-14397 (2004) On-line link
  • STM Study of Terephthalic Acid Self-Assembly on Au(111): Hydrogen-Bonded Sheets on an Inhomogeneous Substrate, Sylvain Clair, Stéphane Pons, Ari P Seitsonen, Harald Brune and Johannes V Barth, Journal of Physical Chemistry B 108, 14585-14590 (2004) On-line link
  • Visualization of Atomic Processes on Ruthenium Dioxide using Scanning Tunneling Microscopy, Herbert Over, Markus Knapp, Edvin Lundgren, Ari P Seitsonen, M Schmid and Peter Varga, ChemPhysChem 5, 167-174 (2004) On-line link


  • Catalytic activity of RuO2(110) in the oxidation of CO, Stefan Wendt, Ari P Seitsonen and Herbert Over, Catalysis Today 85, 167-175 (2003) On-line link
  • Conformations of an amino-amido-thiolate self-assembled layer on gold in air and in electrolytes, A.M. Bittner, M. Epple, K. Kuhnke, R. Houriet, A. Heusler, H. Vogel, Ari P Seitsonen and Klaus Kern, Journal of Electroanalytical Chemistry 550, 113-124 (2003) On-line link
  • A wavefunction-based criterion for the detection of intermolecular interactions in molecular dynamics simulations, Markus Reiher and Barbara Kirchner, Journal of Physical Chemistry A 107, 4141-4146 (2003) On-line link


  • A C2v-symmetric barbaralane, Markus Reiher and Barbara Kirchner, Angewandte Chemie 114, 3579-3583 (2002) On-line link, Angewandte Chemie-International Edition 41, 3429-3433 (2002) On-line link
  • Oxidation of metal surfaces, Herbert Over and Ari P Seitsonen, Science 297, 2003-2005 (2002) On-line link
  • The Secret of Dimethyl Sulfoxide-Water Mixtures. A Quantum Chemical Study of 1DMSO-nWater Clusters, Barbara Kirchner and Markus Reiher, Journal of the American Chemical Society 124, 6206-6215 (2002) On-line link

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