Andreas Hauser &ndash; Research Outputs

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 : Journal of Physical Chemistry A. 123, 18, p. 3977-3984 8 p.

Research output: Contribution to journal › Article › Research › peer-review

Helium

Ground state

conservation

Conservation

Orbits

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 : Journal of Physical Chemistry C. 121, 7, p. 3807-3821 15 p.

Research output: Contribution to journal › Article › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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., Steurer, J., Grogger, W., Hofer, F. & Ernst, W., 2016, In : Physical chemistry, chemical physics. 18, p. 1451-1459

Research output: Contribution to journal › Article › Research › peer-review

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 › Research › peer-review

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 othersRhee, 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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

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 › Research › peer-review

Alkanes

Alkenes

Dehydrogenation

dehydrogenation

alkanes

2012