Andreas Hauser

Research Output

Research Output per year

2005 2020

• 56 Article
• 37 Abstract
• 34 Conference contribution
• 8 (Old data) Lecture or Presentation
• 12 More
  • 6 Poster
  • 2 Chapter
  • 1 Paper
  • 1 Comment/debate
  • 1 Patent
  • 1 Diploma Thesis

Research Output per year

Research Output per year

Search results

• 2020

  Geometry optimization using Gaussian process regression in internal coordinate systems

  Meyer, R. & Hauser, A. W., 28 Feb 2020, In : The Journal of Chemical Physics. 152, 8, 084112.

  Research output: Contribution to journal › Article

  • regression analysis
  • machine learning
  • Molecules
  • optimization
  • Geometry

• Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

  Meyer, R., Weichselbaum, M. & Hauser, A. W., 8 Sep 2020, In : Journal of Chemical Theory and Computation. 16, 9, p. 5685-5694 10 p.

  Research output: Contribution to journal › Article

  Open Access

  • machine learning
  • Kinetic energy
  • Density functional theory
  • Learning systems
  • education

• Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

  Ernst, W. E. & Hauser, A. W., 2020, In : Physical Chemistry Chemical Physics. 22 p.

  Research output: Contribution to journal › Article

  • Helium
  • metal clusters
  • Metals
  • helium
  • computational chemistry

• Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold

  Schnedlitz, M., Knez, D., Lasserus, M., Hofer, F., Fernández-Perea, R., Hauser, A. W., Pilar De Lara-Castells, M. & Ernst, W. E., 30 Jul 2020, In : The Journal of Physical Chemistry / C. 124, 30, p. 16680-16688 9 p.

  Research output: Contribution to journal › Article

  Open Access

  • Gold
  • Iron
  • gold
  • Nanoparticles
  • iron
• 2019

  Conservation of Hot Thermal Spin-Orbit Population of ² P Atoms in a Cold Quantum Fluid Environment

  Thaler, B., Meyer, R., Heim, P., Ranftl, S., Pototschnig, J. V., Hauser, A. W., Koch, M. & Ernst, W. E., 9 May 2019, In : The Journal of Physical Chemistry / A. 123, 18, p. 3977-3984 8 p.

  Research output: Contribution to journal › Article

  • Helium
  • Ground state
  • conservation
  • Conservation
  • Orbits

• Effects of the Core Location on the Structural Stability of Ni-Au Core-Shell Nanoparticles

  Schnedlitz, M., Fernandez-Perea, R., Knez, D., Lasserus, M., Schiffmann, A., Hofer, F., Hauser, A. W., De Lara-Castells, M. P. & Ernst, W. E., 15 Aug 2019, In : The Journal of Physical Chemistry / C. 123, 32, p. 20037-20043 7 p.

  Research output: Contribution to journal › Article

  • structural stability
  • Nanoparticles
  • Superfluid helium
  • nanoparticles
  • Helium

• Exploring the Catalytic Properties of Unsupported and TiO₂-Supported Cu₅ Clusters: CO₂ Decomposition to CO and CO₂ Photoactivation

  López-Caballero, P., Hauser, A. W. & Pilar De Lara-Castells, M., 19 Sep 2019, In : The Journal of Physical Chemistry / C. 123, 37, p. 23064-23074 11 p.

  Research output: Contribution to journal › Article

  Open Access

  • Carbon Monoxide
  • Chemical activation
  • Decomposition
  • decomposition
  • Adsorption

• Increasing the optical response of TiO₂ and extending it into the visible region through surface activation with highly stable Cu₅ clusters

  Pilar de Lara-Castells, M., Hauser, A. W., Ramallo-López, J. M., Buceta, D., Giovanetti, L. J., López-Quintela, M. A. & Requejo, F. G., 1 Jan 2019, In : Journal of Materials Chemistry A. 7, 13, p. 7489-7500 12 p.

  Research output: Contribution to journal › Article

  Open Access

  • Chemical activation
  • Gene Conversion
  • X ray absorption spectroscopy
  • Electrons
  • Absorption spectroscopy

• Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations

  Meyer, R., Schmuck, K. S. & Hauser, A. W., 1 Jan 2019, In : Journal of Chemical Theory and Computation.

  Research output: Contribution to journal › Article

  • Computational chemistry
  • computational chemistry
  • Potential energy surfaces
  • machine learning
  • Ethane

• On the passivation of iron particles at the nanoscale

  Lasserus, M., Knez, D., Schnedlitz, M., Hauser, A. W., Hofer, F. & Ernst, W. E., 1 Jan 2019, In : Nanoscale Advances. 1, 6, p. 2276-2283 8 p.

  Research output: Contribution to journal › Article

  Open Access

  • Passivation
  • passivity
  • Iron
  • Superfluid helium
  • iron

• On the Stability of Cu₅ Catalysts in Air Using Multireference Perturbation Theory

  Zanchet, A., López-Caballero, P., Mitrushchenkov, A. O., Buceta, D., López-Quintela, M. A., Hauser, A. W. & Pilar De Lara-Castells, M., 7 Nov 2019, In : The Journal of Physical Chemistry / C. 123, 44, p. 27064-27072 9 p.

  Research output: Contribution to journal › Article

  • Physisorption
  • Chemisorption
  • chemisorption
  • perturbation theory
  • Chemical activation

• Synthesis of nanosized vanadium(v) oxide clusters below 10 nm

  Lasserus, M., Knez, D., Lackner, F., Schnedlitz, M., Messner, R., Schennach, D., Kothleitner, G., Hofer, F., Hauser, A. W. & Ernst, W. E., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 37, p. 21104-21108 5 p.

  Research output: Contribution to journal › Article

  Open Access

  • Vanadium
  • vanadium oxides
  • Oxides
  • synthesis
  • Transmission electron microscopy

• The impact of swift electrons on the segregation of Ni-Au nanoalloys

  Knez, D., Schnedlitz, M., Lasserus, M., Hauser, A., Ernst, W. E., Hofer, F. & Kothleitner, G., 16 Sep 2019, In : Applied Physics Letters. 115, 12, 123103.

  Research output: Contribution to journal › Article

  • Janus
  • miscibility gap
  • electrons
  • electron scattering
  • helium

• Vanadium(V) oxide clusters synthesized by sublimation from bulk under fully inert conditions

  Lasserus, M., Schnedlitz, M., Messner, R., Lackner, F., Ernst, W. E. & Hauser, A. W., 28 Mar 2019, In : Chemical Science. 10, 12, p. 3473-3480 8 p.

  Research output: Contribution to journal › Article

  • Vanadium
  • Sublimation
  • Oxides
  • Nanoparticles
  • Metals
• 2018

  Chiral Separation via Molecular Sieving: A Computational Screening of Suitable Functionalizations for Nanoporous Graphene

  Fruehwirth, S. M., Meyer, R. & Hauser, A. W., 18 Sep 2018, In : ChemPhysChem. 19, 18, p. 2331-2339 9 p.

  Research output: Contribution to journal › Article

  • Graphite
  • Density functional theory
  • Screening
  • graphene
  • screening

• Femtosecond photoexcitation dynamics inside a quantum solvent

  Thaler, B., Ranftl, S., Heim, P., Cesnik, S., Treiber, L., Meyer, R., Hauser, A. W., Ernst, W. E. & Koch, M., 1 Dec 2018, In : Nature Communications . 9, 1, 4006.

  Research output: Contribution to journal › Article

  Open Access

  • Helium
  • Photoexcitation
  • photoexcitation
  • Solvation
  • solvation

• Stability of Core-Shell Nanoparticles for Catalysis at Elevated Temperatures: Structural Inversion in the Ni-Au System Observed at Atomic Resolution

  Schnedlitz, M., Lasserus, M., Meyer, R., Knez, D., Hofer, F., Ernst, W. E. & Hauser, A. W., 13 Feb 2018, In : Chemistry of Materials. 30, 3, p. 1113-1120 8 p.

  Research output: Contribution to journal › Article

  • Catalysis
  • Nanoparticles
  • Shells (structures)
  • Transmission electron microscopy
  • Cooling

• Thermally induced alloying processes in a bimetallic system at the nanoscale: AgAu sub-5 nm core-shell particles studied at atomic resolution

  Lasserus, M., Schnedlitz, M., Knez, D., Messner, R., Schiffmann, A., Lackner, F., Hauser, A. W., Hofer, F. & Ernst, W. E., 2018, In : Nanoscale. 10, 4, p. 2017-2024 8 p.

  Research output: Contribution to journal › Article
• 2017

  Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet

  De Lara-Castells, M. P., Hauser, A. W. & Mitrushchenkov, A. O., 7 Sep 2017, In : Journal of Physical Chemistry Letters. 8, 17, p. 4284-4288 5 p.

  Research output: Contribution to journal › Article

  • Helium
  • Superfluid helium
  • Electrons
  • Molecules
  • Ionization

• A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

  Hauser, A. W., Schnedlitz, M. & Ernst, W. E., 1 Jun 2017, In : The European physical journal / D. 71, 6, 150.

  Research output: Contribution to journal › Article

  • surface diffusion
  • nanoparticles
  • cellular automata
  • imaging techniques
  • wetting

• Quantum confinement of molecular deuterium clusters in carbon nanotubes:: Ab initio evidence for hexagonal close packing

  De Lara-Castells, M. P., Hauser, A. W., Mitrushchenkov, A. O. & Fernández-Perea, R., 2017, In : Physical Chemistry Chemical Physics. 19, 42, p. 28621-28629 9 p.

  Research output: Contribution to journal › Article

  • Carbon Nanotubes
  • Quantum confinement
  • Deuterium
  • deuterium
  • carbon nanotubes

• Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes

  Hauser, A. W., Mitrushchenkov, A. O. & De Lara-Castells, M. P., 23 Feb 2017, In : The Journal of Physical Chemistry / C. 121, 7, p. 3807-3821 15 p.

  Research output: Contribution to journal › Article

  • Helium
  • Carbon Nanotubes
  • Density functional theory
  • Carbon nanotubes
  • Nitrogen

• Rydberg states of alkali atoms on superfluid helium nanodroplets: Inside or outside?

  Pototschnig, J. V., Lackner, F., Hauser, A. W. & Ernst, W. E., 16 May 2017, In : Physical chemistry, chemical physics. 19, 22, p. 14718-14728 11 p.

  Research output: Contribution to journal › Article

  • Rydberg states
  • Superfluid helium
  • Alkalies
  • alkalies
  • helium

• Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx-C60 reaction in superfluid helium nanodroplets

  Hauser, A. & de Lara-Castells, M. P., 2017, In : Physical chemistry, chemical physics. 19, p. 1342-1351 10 p.

  Research output: Contribution to journal › Article

• Thermally induced breakup of metallic nanowires: Experiment and theory

  Schnedlitz, M., Lasserus, M., Knez, D., Hauser, A. W., Hofer, F. & Ernst, W. E., 2017, In : Physical chemistry, chemical physics. 19, 14, p. 9402-9408 7 p.

  Research output: Contribution to journal › Article

  • Nanowires
  • nanowires
  • wire
  • Wire
  • Superfluid helium

• Vibronic transitions in the alkali-metal (Li, Na, K, Rb) - Alkaline-earth-metal (Ca, Sr) series: A systematic analysis of de-excitation mechanisms based on the graphical mapping of Frank-Condon integrals

  Pototschnig, J. V., Meyer, R., Hauser, A. W. & Ernst, W. E., 2 Feb 2017, In : Physical review / A. 95, 2, p. 022501-1 - 022501-18 022501.

  Research output: Contribution to journal › Article

  • alkaline earth metals
  • alkali metals
  • excitation
  • molecules
  • ground state
• 2016

  A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: Effects of intermetallic interaction

  Hauser, A., Horn, P. R., Head-Gordon, M. & Bell, A. T., 28 Apr 2016, In : Physical chemistry, chemical physics. 18, 16, p. 10906-10917 12 p.

  Research output: Contribution to journal › Article

  • Propane
  • Alkanes
  • Catalyst selectivity
  • Dehydrogenation
  • dehydrogenation

• Carbon Nanotubes Immersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action

  Hauser, A. & De Lara-Castells, M. P., 1 Dec 2016, In : The Journal of Physical Chemistry Letters. 7, 23, p. 4929-4935 7 p.

  Research output: Contribution to journal › Article

  • Superfluid helium
  • Helium
  • Carbon Nanotubes
  • Quantum confinement
  • wetting

• Communication: Dopant-induced solvation of alkalis in liquid helium nanodroplets

  Renzler, M., Daxner, M., Kranabetter, L., Kaiser, A., Hauser, A., Ernst, W. E., Lindinger, A., Zillich, R., Scheier, P. & Ellis, A. M., 2016, In : The Journal of Chemical Physics. 145, 18, p. 181101-1 - 181101-4 5 p.

  Research output: Contribution to journal › Article

• Electric dipole moments and chemical bonding of diatomic alkali–alkaline earth molecules

  Pototschnig, J. V., Hauser, A. & Ernst, W. E., 27 Jan 2016, In : Physical chemistry, chemical physics. 18, p. 5964-5973

  Research output: Contribution to journal › Article

  Open Access

  • Electric dipole moments
  • electric moments
  • electric dipoles
  • dipole moments
  • Earth (planet)

• The impact of doping rates on the morphologies of silver and gold nanowires grown in helium nanodroplets

  Volk, A., Thaler, P., Knez, D., Hauser, A. W., Steurer, J., Grogger, W., Hofer, F. & Ernst, W. E., 1 Jan 2016, In : Physical Chemistry Chemical Physics. 18, 3, p. 1451-1459 9 p.

  Research output: Contribution to journal › Article

  Open Access

  • Helium
  • Silver
  • Gold
  • Nanowires
  • nanowires

• The impact of doping rates on the morphologies of silver and gold nanowires grown in helium nanodroplets

  Volk, A., Thaler, P., Knez, D., Hauser, A., Steurer, J., Grogger, W., Hofer, F. & Ernst, W., 2016, In : Physical chemistry, chemical physics. 18, p. 1451-1459

  Research output: Contribution to journal › Article
• 2015

  A classic case of Jahn- Teller Effect Theory revisited: Ab initio simulation of hyperfine coupling and pseudorotational tunneling in the 12E′ state of Na3

  Hauser, A., Pototschnig, J. V. & Ernst, W., 2015, In : Chemical Physics. 460, p. 2-13

  Research output: Contribution to journal › Article

• Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

  Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kuś, T., Landau, A., Liu, J., Proynov, E. I. & 137 others, Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., III, H. L. W., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chang, C-M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A., Hohenstein, E. G., Holden, Z. C., Jagau, T-C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A. D., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S-P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Neuscamman, E., Oana, C. M., Olivares-Amaya, R., O’Neill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Russ, N. J., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y-C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Wang, T., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yang, J., Yeganeh, S., Yost, S. R., You, Z-Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., III, W. A. G., Gordon, M. S., Hehre, W. J., Klamt, A., III, H. F. S., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J-D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C-P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Voorhis, T. V., Herbert, J. M., Krylov, A. I., Gill, P. M. W., Head-Gordon, M. & DiStasio Jr., R. A., 2015, In : Molecular Physics. 113, 2, p. 184-215 32 p.

  Research output: Contribution to journal › Article

• Atomic collisions in suprafluid helium-nanodroplets: Timescales for metal-cluster formation derived from He-density functional theory

  Hauser, A., Volk, A., Thaler, P. & Ernst, W., 2015, In : Physical chemistry, chemical physics. 17, p. 10805-10812

  Research output: Contribution to journal › Article

• Ethane and propane dehydrogenation over PtIr/Mg(Al)O

  Wu, J., Mallikarjun Sharada, S., Ho, C., Hauser, A., Head-Gordon, M. & Bell, A. T., 5 Oct 2015, In : Applied Catalysis / A. 506, p. 25-32 8 p.

  Research output: Contribution to journal › Article

  • Propane
  • Ethane
  • Dehydrogenation
  • Catalysts
  • hydrotalcite

• Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets

  Volk, A., Knez, D., Thaler, P., Hauser, A., Grogger, W., Hofer, F. & Ernst, W., 2015, In : Physical chemistry, chemical physics. 17, p. 24570-24575

  Research output: Contribution to journal › Article
• 2014

  An ab initio study of the CrHe diatomic molecule: The effect of van der Waals distortion on a highly magnetic multi-electron system

  Pototschnig, J. V., Ratschek, M., Hauser, A. & Ernst, W., 2014, In : Physical chemistry, chemical physics. 16, p. 9469-9478

  Research output: Contribution to journal › Article

• Functionalized graphene as a gatekeeper for chiral molecules: An alternative concept for chiral separation

  Hauser, A., Mardirossian, N., Panetier, J. A., Head-Gordon, M., Bell, A. T. & Schwerdtfeger, P., 8 Sep 2014, In : Angewandte Chemie / International Edition . 53, 37, p. 9957-9960 4 p.

  Research output: Contribution to journal › Article

  • Graphite
  • Enantiomers
  • Graphene
  • Density functional theory
  • Mirrors
• 2013

  Shifts in the ESR spectra of alkali-metal atoms (Li, Na, K, Rb) on helium nanodroplets

  Hauser, A., Gruber, T., Filatov, M. & Ernst, W., 2013, In : ChemPhysChem. 14, p. 716-722

  Research output: Contribution to journal › Article

• Subnanometer-sized Pt/Sn alloy cluster catalysts for the dehydrogenation of linear alkanes

  Hauser, A., Gomes, J., Bajdich, M., Head-Gordon, M. & Bell, A. T., 21 Dec 2013, In : Physical chemistry, chemical physics. 15, 47, p. 20727-20734 8 p.

  Research output: Contribution to journal › Article

  • Alkanes
  • Alkenes
  • Dehydrogenation
  • dehydrogenation
  • alkanes
• 2012

  Helium nanodroplets doped with xenon and rubidium atoms: a case study of van der Waals interactions between heliophilic and heliophobic dopants

  Poms, J., Hauser, A. & Ernst, W., 2012, In : Physical chemistry, chemical physics. 14, p. 15158-15165

  Research output: Contribution to journal › Article

• Helium tunneling through nitrogen-functionalized graphene pores: Pressure- and temperature-driven approaches to isotope separation

  Hauser, A., Schrier, J. & Schwerdtfeger, P., 17 May 2012, In : The Journal of Physical Chemistry / C. 116, 19, p. 10819-10827 9 p.

  Research output: Contribution to journal › Article

  • isotope separation
  • Helium
  • Graphite
  • Pore pressure
  • Isotopes

• Methane-selective nanoporous graphene membranes for gas purification

  Hauser, A. & Schwerdtfeger, P., 14 Oct 2012, In : Physical chemistry, chemical physics. 14, 38, p. 13292-13298 7 p.

  Research output: Contribution to journal › Article

  • Gas fuel purification
  • Graphite
  • Methane
  • purification
  • graphene

• Nanoporous graphene membranes for efficient ³He/ ⁴He separation

  Hauser, A. & Schwerdtfeger, P., 19 Jan 2012, In : The Journal of Physical Chemistry Letters. 3, 2, p. 209-213 5 p.

  Research output: Contribution to journal › Article

  • Graphite
  • Graphene
  • Gases
  • Membranes
  • Helium
• 2011

  Effect of α variation on the vibrational spectrum of Sr 2

  Beloy, K., Hauser, A., Borschevsky, A., Flambaum, V. V. & Schwerdtfeger, P., 21 Dec 2011, In : Physical review / A. 84, 6, 062114.

  Research output: Contribution to journal › Article

  • vibrational spectra
  • molecules

• Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets: I. Vibronic spectra simulations based on ab initio calculations

  Hauser, A. & Ernst, W., 2011, In : Physical chemistry, chemical physics. 13, 42, p. 18762-18768

  Research output: Contribution to journal › Article

• Homo- and heteronuclear alkali metal trimers formed on helium nanodroplets: II. Femtosecond spectroscopy and spectra assignments

  Giese, C., Stienkemeier, F., Mudrich, M., Hauser, A. & Ernst, W., 2011, In : Physical chemistry, chemical physics. 42, 13, p. 18769-18780

  Research output: Contribution to journal › Article

• Rotational spectrum of the molecular ion NH+ as a probe for α and me/mp variation

  Beloy, K., Kozlov, M. G., Borschevsky, A., Hauser, A., Flambaum, V. V. & Schwerdtfeger, P., 30 Jun 2011, In : Physical review / A. 83, 6, 062514.

  Research output: Contribution to journal › Article

  • rotational spectra
  • molecular ions
  • proximity
  • probes
  • interstellar space
• 2010

  A Jahn-Teller analysis of K3 and Rb3 in the electronic states 12E´ and 12E´´

  Hauser, A., Callegari, C., Soldán, P. & Ernst, W., 2010, In : Chemical Physics. 375, p. 73-84

  Research output: Contribution to journal › Article