Publications 2009-2013

2013

• Impact of donor-acceptor functionalization on the properties of linearly π-conjugated oligomers: Establishing quantitative relationships for the substituent and substituent cooperative effect based on quantum chemical calculations, Elizabeth Chirackal Varkey, Jürg Hutter, Peter A Limacher and Hans Peter Lüthi, Journal of Organic Chemistry 78, 12681-12689 (2014) On-line link
• Moiré beatings in graphene on Ru(0001), Marcella Iannuzzi, Irakli Kalichava, Haifeng Ma, Steven J Leake, Haitao Zhou, Geng Li, Yi Zhang, Oliver Bunk, Hongjun Gao, Jürg Hutter, Philip R Willmott and Thomas Greber, Physical Review B 88, 125433 (2013) On-line link
• Simulation of adsorption processes at metallic interfaces: An image charge-augmented QM/MM approach, Dorothea Golze, Marcella Iannuzzi, Manh-Thuong Nguyen, Daniele Passerone and Jürg Hutter, Journal of Chemical Theory and Computation 9, 5086-5097 (2013) On-line link
• Bulk liquid water at ambient temperature and pressure from MP2 theory, Mauro Del Ben, Mandes Schönherr, Jürg Hutter and Joost VandeVondele, Journal of Physical Chemistry Letters 4, 3753-3759 (2013) On-line link
• Efficient linear-scaling density functional theory for molecular systems, Rustam Z Khaliullin, Joost VandeVondele and Jürg Hutter, Journal of Chemical Theory and Computation 9, 4421-4427 (2013) On-line link
• Nonlocal van der Waals functionals: The case of rare-gas dimers and solids, Fabien Tran and Jürg Hutter, Journal of Chemical Physics 138, 204103 (2013) On-line link; Erraum ibid 139, 039903 (2013)On-line link
• Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory, Ralph Koitz, Ari Paavo Seitsonen, Marcella Iannuzzi and Jürg Hutter, Nanoscale 5, 5589-5595 (2013) On-line link
• Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme, Mauro Del Ben, Jürg Hutter, Joost VandeVondele, Journal of Chemical Theory and Computation 9, 2654-2671 (2013) On-line link
• Hexagonal boron nitride on transition metal surfaces, Jaime Gomez Diaz, Yun Ding, Ralph Koitz, Ari P Seitsonen, Marcella Iannuzzi and Jürg Hutter, Theoretical Chemistry Accounts,132 1350 (2013) On-line link
• Coverage Effect of the CO₂ Adsorption Mechanisms on CeO₂(111) by First Principles Analysis, Konstanze R Hahn, Marcella Iannuzzi, Ari P Seitsonen and Jürg Hutter, The Journal of Physical Chemistry C 117, 1701-1711 (2013); On-line link

2012

• Chiral distortion of confined ice oligomers (n=5,6), Haifeng Ma, Yun Ding, Marcella Iannuzzi, Thomas Brugger, Simon Berner, Jürg Hutter, Jürg Osterwalder and Thomas Greber, Langmuir 28, 15246-15250 (2012); On-line link
• Boron nitride on Cu(111): An electronically corrugated monolayer, Sushobhan Joshi, David Ecija, Ralph Koitz, Marcella Iannuzzi, Ari P Seitsonen, Jürg Hutter, Hermann Sachdev, Saranyan Vijayaraghavan, Felix Bischoff, Knud Seufert, Johannes V Barth and Willi Auwaerter, Nano Letters 12, 5821-5828 (2012); On-line link
• Second-order Møller–Plesset perturbation theory in the condensed phase: An efficient and massively parallel Gaussian and plane waves approach, Mauro Del Ben, Jürg Hutter and Joost VandeVondele, Journal of Chemical Theory and Computation 8, 4177-4188 (2012); On-line link
• Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh, Yun Ding, Marcella Iannuzzi and Jürg Hutter, Journal of Physics Condensed Matter 24, 445002 (2012); On-line link
• Linear scaling self-consistent field calculations with millions of atoms in the condensed phase, Joost VandeVondele, Urban Borstnik and Jürg Hutter, Journal of Chemical Theory and Computation 8, 3565-3573 (2012) On-line link
• Local disorder in lithium imide from density functional simulation and NMR spectroscopy, Marie-Laure Bonnet, M.-L.a and Iannuzzi, Daniel Sebastiani and Jürg Hutter, Journal of Physical Chemistry C 116, 18577-18583 (2012) On-line link
• Car-Parrinello molecular dynamics, Jürg Hutter, Wiley Interdisciplinary Reviews: Computational Molecular Science 2, 604-612 (2012) On-line line
• Real-world predictions from ab initio molecular dynamics simulations, Barbara Kirchner, Philipp J di Dio, Jürg Hutter, Topics in Current Chemistry 307, 109 (2012)

2011

• Extracting elements of molecular structure from the all-particle wave function, Edit Matyus, Jürg Hutter, Ulrich Müller-Herold and Markus Reiher, Journal of Chemical Physics 135, 204302 (2011) On-line link
• Investigation of Boron Nitride Nanomesh Interacting with Water, Yun Ding, Iannuzzi Marcella and Jürg Hutter, Journal of Physical Chemistry C 115, 13685-13692 (2011) On-line link
• Comparative study of the nature of chemical bonding of corrugated graphene on Ru(0001) and Rh(111) by electronic structure calculations, Marcella Iannuzzi and Jürg Hutter, Surface Science 605, 1360-1368 (2011) On-line link
• Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid-Vapor Interface, and Cubic Ice, Garold Murdachaew, Christopher J Mundy, Gregory K Schenter, Teodoro Laino and Jürg Hutter, Journal of Physical Chemistry A 115, 6046-6053 (2011) On-line link
• On the emergence of molecular structure, Edit Matyus, Jürg Hutter, Ulrich Muller-Herold and Markus Reiher, Physical Review A 83, 052512 (2011) On-line link
• Investigation of h-BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen, Yun Ding, Marcella Iannuzzi and Jürg Hutter, Chimia 65, 256-259 (2011) On-line link
• Endocyclic Cleavage in Glycosides with 2,3-trans Cyclic Protecting Groups, Hiroko Satoh, Shino Manabe, Yukishige Ito, Hans P Lüthi, Teodoro Laino and Jürg Hutter, Journal of the American Chemical Society 133, 5610-5619 (2011) On-line link

2010

• Toward an Understanding of Complex Chemical Systems, Christopher J. Mundy, Shawn M. Kathmann, Roger Rousseau, Gregory K. Schenter, Joost VondeVondele and Juerg Hutter, SciDac Review 17 (2010) On-line link
• Nanotexture Switching of Single-Layer Hexagonal Boron Nitride on Rhodium by Intercalation of Hydrogen Atoms, Thomas Brugger, Haifeng Ma, Marcella Iannuzzi, Simon Berner, Adolf Winkler, Jürg Hutter, Jürg Osterwalder and Thomas Greber, Angewandte Chemie - International Edition 49, 6120-6124 (2010) On-line link
• Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations, Manuel Guidon, Jürg Hutter and Joost VandeVondele, Journal of Chemical Theory and Computation 6, 2348-2364 (2010) On-line link
• Protonation-Dependent Binding of Ruthenium Bipyridyl Complexes to the Anatase(101) Surface, Florian Schiffmann, Joost VandeVondele, Jürg Hutter, Ronny Wirz, Atsushi Urakawa and Alfons Baiker, Journal of Physical Chemistry C 114, 8398-8404 (2010) On-line link
• An atomistic picture of the regeneration process in dye sensitized solar cells, Florian Schiffmann, Joost VandeVondele, Jürg Hutter, Atsushi Urakawa, Ronny Wirz and Alfons Baiker, Proceedings of the National Academy of Sciences of the United States of America 107, 4830-4833 (2010) On-line link
• Nano-ice on Boron Nitride Nanomesh: Accessing Proton Disorder, Haifeng Ma, Thomas Brugger, Simon Berner, Yun Ding, Marcella Iannuzzi, Jürg Hutter, Jürg Osterwalder and Thomas Greber, ChemPhysChem 11, 399-403 (2010) On-line link

2009

• Ab initio Molecular Dynamics, Dominik Marx and Jürg Hutter, Cambridge University Press, 2009
• Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets
  J. Paier, C. V. Diaconu, G. E. Scuseria, M. Guidon, J. VandeVondele and J. Hutter, Physical Review B 80, 174114 (2009) On-line link
• Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets, M. Guidon, J. Hutter and J. VandeVondele, Journal of Chemical Theory and Computation 5, 3010-3021 (2009) On-line link
• Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions, J. Schmidt, J. VandeVondele, I.-F. W. Kuo, D. Sebastiani, J. I. Siepmann, J. Hutter and C. J. Mundy, Journal of Physical Chemistry B 113, 11959-11964 (2009) On-line link
• Magnetic linear response properties calculations with the Gaussian and augmented-plane-wave method, V. Weber, M. Iannuzzi, S. Giani, J. Hutter, R. Declerck and M. Waroquier, Journal of Chemical Physics 131, 014106 (2009) On-line link
• Low-Barrier Pathway for endo-Cleavage Induced Anomerization of Pyranosides with N-Benzyl-2,3-trans-oxazolidinone Groups, H. Satoh, J. Hutter, H.-P. Luethi, S. Manabe, K. Ishii and Y. Ito, European Journal of Organic Chemistry 8, 1127-1131 (2009) On-line link
• A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly pi-Conjugated Systems, M. Bruschi, P. A. Limacher, J. Hutter and H.-P. Lüthi, Journal of Chemical Theory and Computation 5, 506-514 (2009) On-line link
• A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase, Fanny Masson, Teodoro Laino, Ursula Rothlisberger and Jürg Hutter, ChemPhysChem 10, 400-410 (2009) On-line link