| Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3017 | 2015 |
| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 636 | 2021 |
| Nanoporous Graphene Membranes for Efficient 3He/4He Separation AW Hauser, P Schwerdtfeger The journal of physical chemistry letters 3 (2), 209-213, 2012 | 191 | 2012 |
| Methane-selective nanoporous graphene membranes for gas purification AW Hauser, P Schwerdtfeger Physical Chemistry Chemical Physics 14 (38), 13292-13298, 2012 | 147 | 2012 |
| Helium tunneling through nitrogen-functionalized graphene pores: pressure-and temperature-driven approaches to isotope separation AW Hauser, J Schrier, P Schwerdtfeger The Journal of Physical Chemistry C 116 (19), 10819-10827, 2012 | 128 | 2012 |
| Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes AW Hauser, J Gomes, M Bajdich, M Head-Gordon, AT Bell Physical Chemistry Chemical Physics 15 (47), 20727-20734, 2013 | 84 | 2013 |
| Ethane and propane dehydrogenation over PtIr/Mg (Al) O J Wu, SM Sharada, C Ho, AW Hauser, M Head-Gordon, AT Bell Applied Catalysis A: General 506, 25-32, 2015 | 73 | 2015 |
| Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets A Volk, D Knez, P Thaler, AW Hauser, W Grogger, F Hofer, WE Ernst Physical Chemistry Chemical Physics 17 (38), 24570-24575, 2015 | 72 | 2015 |
| Machine learning approaches toward orbital-free density functional theory: Simultaneous training on the kinetic energy density functional and its functional derivative R Meyer, M Weichselbaum, AW Hauser Journal of chemical theory and computation 16 (9), 5685-5694, 2020 | 68 | 2020 |
| Heteronuclear and homonuclear high-spin alkali trimers on helium nanodroplets J Nagl, G Auböck, AW Hauser, O Allard, C Callegari, WE Ernst Physical review letters 100 (6), 063001, 2008 | 57 | 2008 |
| Geometry optimization using Gaussian process regression in internal coordinate systems R Meyer, AW Hauser The Journal of chemical physics 152 (8), 2020 | 50 | 2020 |
| The impact of doping rates on the morphologies of silver and gold nanowires grown in helium nanodroplets A Volk, P Thaler, D Knez, AW Hauser, J Steurer, W Grogger, F Hofer, ... Physical Chemistry Chemical Physics 18 (3), 1451-1459, 2016 | 47 | 2016 |
| Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation P Lopez-Caballero, AW Hauser, M Pilar de Lara-Castells The Journal of Physical Chemistry C 123 (37), 23064-23074, 2019 | 45 | 2019 |
| Functionalized graphene as a gatekeeper for chiral molecules: an alternative concept for chiral separation AW Hauser, N Mardirossian, JA Panetier, M Head‐Gordon, AT Bell, ... Angewandte Chemie International Edition 53 (37), 9957-9960, 2014 | 45 | 2014 |
| Stability of core–shell nanoparticles for catalysis at elevated temperatures: Structural inversion in the Ni–Au system observed at atomic resolution M Schnedlitz, M Lasserus, R Meyer, D Knez, F Hofer, WE Ernst, ... Chemistry of Materials 30 (3), 1113-1120, 2018 | 44 | 2018 |
| High-spin alkali trimers on helium nanodroplets: Spectral separation and analysis J Nagl, G Auböck, AW Hauser, O Allard, C Callegari, WE Ernst The Journal of chemical physics 128 (15), 2008 | 44 | 2008 |
| Atomic collisions in suprafluid helium-nanodroplets: timescales for metal-cluster formation derived from He-density functional theory AW Hauser, A Volk, P Thaler, WE Ernst Physical Chemistry Chemical Physics 17 (16), 10805-10812, 2015 | 43 | 2015 |
| Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules JV Pototschnig, AW Hauser, WE Ernst Physical Chemistry Chemical Physics 18 (8), 5964-5973, 2016 | 42 | 2016 |
| Quantum nuclear motion of helium and molecular nitrogen clusters in carbon nanotubes AW Hauser, AO Mitrushchenkov, MP de Lara-Castells The Journal of Physical Chemistry C 121 (7), 3807-3821, 2017 | 41 | 2017 |
| Increasing the optical response of TiO 2 and extending it into the visible region through surface activation with highly stable Cu 5 clusters MP de Lara-Castells, AW Hauser, JM Ramallo-López, D Buceta, ... Journal of materials chemistry A 7 (13), 7489-7500, 2019 | 40 | 2019 |
Wolfgang E. ErnstProfessor of Physics, Graz University of TechnologyVerified email at tugraz.at
