Thiourea Derivatives as Potent Inhibitors of Aluminum Corrosion: Atomic-Level Insight into Adsorption and Inhibition Mechanisms, Weder N. and Alberto R. and Koitz R., Journal of Physical Chemistry CASAP, (2016) On-line link
2015
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 Modeling55, 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 C119, 22198-22207 (2015) On-line link
Exploring Raman optical activity for transition metals: From coordination compounds to solids , Luber, S., Biomedical Spectroscopy and Imaging4, 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 Physics143, 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 Physics143, 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 C3, 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 B119, 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 Physics17, 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 Science634, 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 Physics11, 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 C119, 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 Physics17, 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 Society137, 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 Catalysis5, 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
2014
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 Acta141, 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. Matter26, 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 Phys16, 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 C118, 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 Nano8, 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 Nano8, 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 B89 (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 C118, 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 C118, 9604-9611 (2014) On-line link
2013
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 Society135, 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 Matter25, 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 Physics15, 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 Letters13, 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 Physics114, 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 Letters111, 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 C117, 7186-7190 (2013) On-line link
Assessment of DFT functionals with NMR chemical shifts, Robert Laskowski, Peter Blaha and Fabien Tran, Physical Review B87 195130 (2013) On-line link
Solvent Effects in calculated vibrational raman optical activity spectra of α-helices, Sandra Luber, The Journal of Physical Chemistry A117, 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
2012
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 Letters3, 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, ChemCatChem4 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 A116 2466–2474 (2012) On-line link
Speed limits for acid base chemistry in aqueous solutions, Mateusz L Donten, Joost VandeVondele and Peter Hamm, Chimia66 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 Research45 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 Physics14, 15995-16001 (2012); On-line link
Hidden polymorphs drive vitrification in B2O3, Guillaume Ferlat, Ari Paavo Seitsonen, Michele Lazzeri and Francesco Mauri, Nature Materials11, 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 C116, 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 Letters108 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 B85 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 Letters101 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, ChemPhysChem13 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, Langmuir28 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 Nano6 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 Science606 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 Discussions154 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 Reports67 1-18 (2012) On-line link
2011
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 Physics135 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 Materials10 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 Physics134 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 Letters511 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 Science605, 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 Physics135, 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 Matter23, 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 C115, 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 B115 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 B84 075426 (2011) On-line link
2010
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 C114,
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 Computation6
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 C114,
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 A82,
051201
(2010) On-line
link
Thermodynamics of water modeled using ab initio
simulations, Valéry Weber and D. Asthagiri, Journal of
Chemical Physics133, 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 B82, 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 B81, 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 Physical132,
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 B114, 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 America107, 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 B82 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 Physics12, 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, Nature466, 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 B81, 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 C114, 10901-10909
(2010) On-line
link
2009
Fluxionality of gold nanoparticles investigated by
Born-Oppenheimer molecular dynamics, Angelo Vargas, Gianluca
Santarossa, Marcella Iannuzzi and Alfons Baiker, Physical Review
B80, 195421
(2009) On-line
link
Aromatic Borozene, N. G. Szwacki, V. Weber, C. J.
Tymczak, Nanoscale Research Letters4, 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, ChemPhysChem10, 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 Physics130, 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 Society131,
6046 (2009)
On-line link
2008
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
A112, 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 A112, 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 Society130, 14144-14147
(2008) On-line
link
2007
Solvation of p-coumaric acid in water, E.J.M. Leenders,
J. VandeVondele, P.G. Bolhuis and E.J. Meijer, Journal of Physical
Chemistry B111 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 B76, 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 Chemistry607, 113-120
(2007) On-line
link
Electron Transfer Properties from Atomistic Simulations and
Density Functional Theory, Joost VandeVondele, Marialore Sulpizi
and Michiel Sprik, Chimia61, 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 B111, 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 Physics105, 17-23
(2007) On-line
link
2006
Large dispersion of incoherent spectral features in highly
ordered C60 chains, Anna Tamai, Ari P Seitsonen,
Thomas Greber and Jürg Osterwalder, Physical Review B74,
085407
(2006) On-line
link
Proton transfer in imidazole-based molecular crystals,
Marcella Iannuzzi, Journal of Chemical Physics124, 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 B73, 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 Physics124, 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, ChemPhysChem7, 141-147
(2006) On-line
link
2005
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 B72,
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 B71,
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 B72, 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, Organometallics24, 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 Sociecty127,
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 Chemie117, 939-942
(2005) On-line
link
2004
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 Science572, 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 B108,
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 B108, 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, ChemPhysChem5, 167-174
(2004) On-line
link
2003
Catalytic activity of RuO2(110) in the oxidation of
CO, Stefan Wendt, Ari P Seitsonen and Herbert Over, Catalysis
Today85, 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 Chemistry550, 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
A107, 4141-4146
(2003) On-line
link
2002
A C2v-symmetric barbaralane, Markus Reiher
and Barbara Kirchner, Angewandte Chemie114, 3579-3583
(2002) On-line
link, Angewandte Chemie-International Edition41,
3429-3433
(2002) On-line
link
Oxidation of metal surfaces, Herbert Over and Ari P
Seitsonen, Science297, 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 Society124,
6206-6215 (2002) On-line
link