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Number of items: 20.

Hutter, Juerg; Iannuzzi, Marcella; Schiffmann, Florian; VandeVondele, Joost (2014). CP2K: Atomistic simulations of condensed matter systems. Wiley Interdisciplinary Reviews. Computational Molecular Science, 4(1):15-25.

Joshi, Sushobhan; Bischoff, Felix; Koitz, Ralph; Ecija, David; Seufert, Knud; Seitsonen, Ari Paavo; Hutter, Juerg; Diller, Katharina; Urgel, Jose I; Sachdev, Hermann; Barth, Johannes V; Auwaerter, Willi (2014). Control of molecular organization and energy level alignment by an electronically nanopatterned boron nitride template. ACS Nano, 8(1):430-442.

Dienel, Thomas; Gomez-Diaz, Jaime; Seitsonen, Ari P; Widmer, Roland; Iannuzzi, Marcella; Radican, Kevin; Sachdev, Hermann; Muellen, Klaus; Hutter, Juerg; Groening, Oliver (2014). Dehalogenation and coupling of a polycyclic hydrocarbon on an atomically thin insulator. ACS Nano, 8(7):6571-6579.

Bil, Andrzej; Latajka, Zdzislaw; Hutter, Juerg; Morrison, Carole A (2014). Describing the chemical bonding in C-70 and C70O3 - A quantum chemical topology study. Chemical Physics, 433:22-30.

Schoenherr, Mandes; Slater, Ben; Hutter, Juerg; VandeVondele, Joost (2014). Dielectric properties of water ice, the ice Ih/XI phase transition, and an assessment of density functional theory. Journal of Physical Chemistry B, 118(2):590-596.

Bil, Andrzej; Hutter, Juerg; Morrison, Carole A (2014). Electron transfer modifies chemical properties of C-70 fullerene surface: An ab initio molecular dynamics study of C70O3 molozonides doped with light atoms. Chemical Physics Letters, 605-606:93-97.

Manabe, Shino; Satoh, Hiroko; Hutter, Juerg; Luethi, Hans Peter; Laino, Teodoro; Ito, Yukishige (2014). 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. Chemistry - A European Journal, 20(1):124-132.

Del Ben, Mauro; Schoenherr, Mandes; Hutter, Juerg; VandeVondele, Joost (2013). Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory. Journal of Physical Chemistry Letters, 4(21):3753-3759.

Hahn, Konstanze R; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg (2013). Coverage Effect of the CO2 Adsorption Mechanisms on CeO2(111) by First Principles Analysis. Journal of Physical Chemistry C, 117(4):1701-1711.

Khaliullin, Rustam Z; VandeVondele, Joost; Hutter, Juerg (2013). Efficient Linear-Scaling Density Functional Theory for Molecular Systems. Journal of Chemical Theory and Computation, 9(10):4421-4427.

Del Ben, Mauro; Hutter, Juerg; VandeVondele, Joost (2013). Electron correlation in the condensed phase from a resolution of identity approach based on the gaussian and plane waves scheme. Journal of Chemical Theory and Computation, 9(6):2654-2671.

Tran, Fabien; Hutter, Juerg (2013). Erratum: Nonlocal van der Waals functionals: The case of rare-gas dimers and solids (vol 138, 204103, 2013). Journal of Chemical Physics, 139(3):039903.

Gomez Diaz, Jaime; Ding, Yun; Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Hexagonal boron nitride on transition metal surfaces. Theoretical Chemistry Accounts, 132(4):1350.

Tran, Fabien; Hutter, Juerg (2013). Nonlocal van der Waals functionals: The case of rare-gas dimers and solids. Journal of Chemical Physics, 139(3):204103.

Golze, Dorothea; Iannuzzi, Marcella; Nguyen, Manh-Thuong; Passerone, Daniele; Hutter, Juerg (2013). Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach. Journal of Chemical Theory and Computation, 9(11):5086-5097.

Koitz, Ralph; Seitsonen, Ari P; Iannuzzi, Marcella; Hutter, Juerg (2013). Structural and electronic properties of a large-scale Moiré pattern of hexagonal boron nitride on Cu(111) studied with density functional theory. Nanoscale, 5(12):5589-5595.

Hutter, Juerg (2012). Car-Parrinello molecular dynamics. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2(4):604-612.

Joshi, Sushobhan; Ecija, David; Koitz, Ralph; Iannuzzi, Marcella; Seitsonen, Ari P; Hutter, Juerg; Sachdev, Hermann; Vijayaraghavan, Saranyan; Bischoff, Felix; Seufert, Knud; Barth, Johannes V; Auwaerter, Willi (2012). Boron nitride on Cu(111): an electronically corrugated monolayer. Nano letters, 12(11):5821-5828.

Kirchner, Barbara; di Dio, Philipp J; Hutter, Juerg (2012). Real-World Predictions from Ab Initio Molecular Dynamics Simulations. In: Kirchner, B; Vrabec, J. Multiscale molecular methods in applied chemistry. Springer: Springer, 109-153.

Del Ben, Mauro; Hutter, Juerg; VandeVondele, Joost (2012). Second-order moller-plesset perturbation theory in the condensed phase: an efficient and massively parallel gaussian and plane waves approach. Journal of Chemical Theory and Computation, 8(11):4177-4188.

This list was generated on Sun Jul 23 23:20:03 2017 CEST.