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Andreas W. Hauser
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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
32402015
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
9092021
Nanoporous Graphene Membranes for Efficient 3He/4He Separation
AW Hauser, P Schwerdtfeger
The journal of physical chemistry letters 3 (2), 209-213, 2012
1972012
Methane-selective nanoporous graphene membranes for gas purification
AW Hauser, P Schwerdtfeger
Physical Chemistry Chemical Physics 14 (38), 13292-13298, 2012
1502012
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
1322012
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
892013
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
862020
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
832015
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
772015
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
632008
Geometry optimization using Gaussian process regression in internal coordinate systems
R Meyer, AW Hauser
The Journal of chemical physics 152 (8), 2020
612020
Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation
P López-Caballero, AW Hauser, M Pilar de Lara-Castells
The Journal of Physical Chemistry C 123 (37), 23064-23074, 2019
592019
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
552019
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
502016
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
502014
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
482008
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
452018
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
452017
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
432016
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction
AW Hauser, PR Horn, M Head-Gordon, AT Bell
Physical Chemistry Chemical Physics 18 (16), 10906-10917, 2016
422016
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