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 Computation12, 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 Computation12, 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 Computation12, 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 Letters7, 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., Nanoscale8, 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 C120, 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 Materials3, 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 Physics143, 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., ChemCatChem7, 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 Physics17, 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 C119, 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 Chemistry36, 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 Communications187, 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. C119, 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 Physics143, 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. A68, 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., Chimia2, 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 Computing25, 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 Nano8, 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 Computing40, 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 Nano8, 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 B118 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 Science4, 15-25 (2014) On-line link