Publications

Group of Prof. Hutter

2017

  • Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems, Bethune, I. and Gloess, A. and Hutter, J. and Lazzaro, A. and Pabst, H. and Reid, F., Advances in Parallel Computing , (2017) On-line link
  • The Impact of Metalation on Adsorption Geometry, Electronic Level Alignment and UV-Stability of Organic Macrocycles on TiO2(110), Graf, M. and Mette, G. and Leuenberger, D. and Gurdal, Y. and Iannuzzi, M. and Zabka, W. and Schnidrig, S. and Probst, B. and Hutter, J. and Alberto, R. and Osterwalder, J., Nanoscale , 8756-8763 (2017) On-line link
  • Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation, Gurdal, Y. and Hutter, J. and Iannuzzi, M., J. Phys. Chem. C , 11416-11427 (2017) On-line link
  • Fast Evaluation of Solid Harmonic Gaussian Integrals for Local Resolution-of-the-Identity Methods and Range-Separated Hybrid Functionals, Golze, D. and Benedikter, N. and Iannuzzi, M. and Wilhelm, J. and Hutter, J., The Journal of Chemical Physics , 034105 (2017) On-line link
  • Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI, Lazzaro, A. and VandeVondele, J. and Hutter, J. and Schütt, O., PASC '17 , (2017) On-line link

2016

  • Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis, Wilhelm, J. and Seewald, P. and Del, M. and Hutter, J., Journal of Chemical Theory and Computation 12, 5851-5859 (2016) On-line link
  • Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets, Miceli, G. and Hutter, J. and Pasquarello, A., Journal of Chemical Theory and Computation 12, 3456-3462 (2016) On-line link
  • GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes, Wilhelm, J. and Del, M. and Hutter, J., Journal of Chemical Theory and Computation 12, 3623-3635 (2016) On-line link
  • Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water, Zhang, C. and Hutter, J. and Sprik, M., The Journal of Physical Chemistry Letters 7, 2696-2701 (2016) On-line link
  • From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111), Mette, G. and Sutter, D. and Gurdal, Y. and Schnidrig, S. and Probst, B. and Iannuzzi, M. and Hutter, J. and Alberto, R. and Osterwalder, J., Nanoscale 8, 7958-7968 (2016) On-line link
  • Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation, Schilling, M. and Patzke, G. and Hutter, J. and Luber, S., The Journal of Physical Chemistry C 120, 7966-7975 (2016) On-line link
  • Formation and properties of a terpyridine-based 2D MOF on the surface of water, Koitz, R. and Hutter, J. and Iannuzzi, M., 2D Materials 3, 025026 (2016) On-line link
  • GPU-Accelerated Sparse Matrix–Matrix Multiplication for Linear Scaling Density Functional Theory, Schütt, O. and Messmer, P. and Hutter, J. and VandeVondele, J., Electronic Structure Calculations on Graphics Processing Units , 173-190 (2016) On-line link

2015

  • Forces and stress in second order Moller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach, Del Ben, M and Hutter, J. and VandeVondele, J., Journal of Chemical Physics 143, 102803 (2015) On-line link
  • Non-innocent Adsorption of Co-Pyrphyrin on Rutile(110) , Gurdal, Y.; Luber, S.; Hutter, J.; Iannuzzi, M., Phys. Chem. Chem. Phys. 17, 22846-22854 (2015) On-line link
  • Functionalization of CeO2(111) by Deposition of Small Ni Clusters: Effects on CO2 Adsorption and O Vacancy Formation, Hahn, K.R. and Seitsonen, A.P. and Iannuzzi, M. and Hutter, J., ChemCatChem 7, 625-634 (2015) On-line link
  • Wetting of water on hexagonal boron nitride@Rh(111): A QM/MM model based on atomic charges derived for nano-structured substrates, Golze, D. and Hutter, J. and Iannuzzi, M., Physical Chemistry Chemical Physics 17, 14307-14316 (2015) On-line link
  • Thermal effects on CH3NH3PbI3 perovskite from Ab initio molecular dynamics simulations, Carignano, M.A. and Kachmar, A. and Hutter, J., Journal of Physical Chemistry C 119, 8991-8997 (2015) On-line link
  • Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamics, Sala, O. and Luethi, H.P. and Togni, A. and Iannuzzi, M. and Hutter, J., Journal of Computational Chemistry 36, 785-794 (2015) On-line link
  • Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution, Del Ben, M. and Schuett, O. and Wentz, T. and Messmer, P. and Hutter, J. and VandeVondele, J., Computer Physics Communications 187, 120-129 (2015) On-line link
  • Building Blocks for Two-Dimensional Metal–Organic Frameworks Confined at the Air–Water Interface: An Ab Initio Molecular Dynamics Study, Koitz, R.; Iannuzzi, M.; Hutter, J., J. Phys. Chem. C 119, 4023-4030 (2015) On-line link
  • Probing the structural and dynamical properties of liquid water with models including non-local electron correlation, Del Ben, M. and Hutter, J. and VandeVondele, J., Journal of Chemical Physics 143, 054506 (2015) On-line link

2014

  • Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh, Iannuzzi, M.; Tran, F; Widmer, R.; Dienel, T.; Radican, K; Ding, Y.; Hutter, J.; Groenig, O., Phys. Chem. Chem. Phys. 16, 12374-12384 (2014) On-line link
  • Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal-organic frameworks, Barman, S.; Khutia, A; Koitz, R.; Blacque, O.; Furukawa, H.; Iannuzzi, M.; Yaghi, O. M.; Janiak, C.; Hutter, J.; Berke, H., J. Mater. Chem. A 68, 596-601 (2014) On-line link
  • Chemical reactions on metal-supported hexagonal boron nitride investigated with density functional theory, Bacle, P.; Seitsonen, A.P.; Iannuzzi, M.; Hutter, J., Chimia 2, 18823-18830 (2014) On-line link
  • Improving communication performance of sparse linear algebra for an atomistic simulation application, Pousa, C.; Hutter, J.; Vandevondele, J., Advances in Parallel Computing 25, 405-414 (2014) On-line link
  • Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane, Luber, S.; Iannuzzi, M. and Hutter, J., J. Chem. Phys. 141, 094503 (2014) On-line link
  • Dehalogenation and Coupling of a Polycyclic Hydrocarbon on an Atomically Thin Insulator, Dienel, T.; Gomez-Diaz, J.; Seitsonen, A. P.; Widmer, R.; Iannuzzi, M.; Radican, K.; Sachdev, H.; Muellen, K.; Hutter, J. and Groening, O., ACS Nano 8, 6571-6579 (2014) On-line link
  • Electron transfer modifies chemical properties of C-70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms, Bil, A.; Hutter, J. and Morrison, C. A., Chem. Phys. Lett. 605, 93-97 (2014) On-line link
  • Describing the chemical bonding in C70 and C70O3 - A quantum chemical topology study, Bil, A.; Latajka, Z.; Hutter, J. and Morrison, C. A., Chem. Phys. 433, 22-30 (2014) On-line link
  • Sparse matrix multiplication: The distributed block-compressed sparse row library, Borštnik, U.; VandeVondele, J.; Weber, V.; Hutter, J. Parallel Computing 40, 47-58 (2014) On-line link
  • Control of molecular organization and energy level alignment by an electronically nanopatterned boron nitride template, Sushobhan Joshi, Felix Bischoff, Ralph Koitz, David Ecija, Knud Seufert, Ari Paavo Seitsonen, Jürg Hutter, Katharina Diller, José I Urgel, Hermann Sachdev, Johannes V Barth and Willi Auwärter, ACS Nano 8, 430-442 (2014) On-line link
  • Significant substituent effect on the anomerization of pyranosides: Mechanism of anomerization and synthesis of a 1,2-cis glucosamine oligomer from the 1,2-trans anomer, Shino Manabe, Hiroko Satoh, Jürg Hutter, Hans Peter Lüthi, Teodoro Laino and Yukishige Ito, Chem. Eur. J. 20 124-132 (2014) On-line link
  • Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory, Mandes Schönherr, Ben Slater, Jürg Hutter and Joost VandeVondele, Journal of Physical Chemistry B 118 590-596 (2014) On-line link
  • cp2k: Atomistic simulations of condensed matter systems, Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann and Joost VandeVondele, Wiley Interdisciplinary Reviews: Computational Molecular Science 4, 15-25 (2014) On-line link