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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 journalArticleResearchpeer-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 journalArticleResearchpeer-review

A quantum chemistry study of the Na3 ground state: tunneling, fine and hyperfine structure in a classical jahn-teller system

Hauser, A., Pototschnig, J. V. & Ernst, W., 24 Aug 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

A quantum chemistry study of the Na3 ground state: tunneling, fine and hyperfine structure in a classical jahn-teller system

Hauser, A., Pototschnig, J. V. & Ernst, W., 2015, The Twenty-fourth Colloquium on High Resolution Molecular Spectroscopy. ., p. 346-346

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-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 journalArticleResearchpeer-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 journalArticleResearchpeer-review

Propane
Ethane
Dehydrogenation
Catalysts
hydrotalcite

Helium droplets as nanolabs for cluster growth and ultracold chemistry

Hauser, A. & Ernst, W., 27 Aug 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Helium droplets as nanolabs for cluster growth and ultracold chemistry

Hauser, A. & Ernst, W., 2015, "Molecules in Motion”, Molim Cost Action. ., p. 1-1

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Identification of excited states in alkali – alkaline earth molecules by combination of theory and experiment

Pototschnig, J. V., Lackner, F., Hauser, A. & Ernst, W., 1 Sep 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Identification of excited states in alkali – alkaline earth molecules by combination of theory and experiment

Pototschnig, J. V., Lackner, F., Hauser, A. & Ernst, W., 2015, Gemeinsame Jahrestagung (ÖPG und SPS) in Wien. ., p. 81-81

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Motion of dopants in He-nanodroplets: Challenges and opportunities of a spacial confinement for cluster growth and cold chemistry

Hauser, A., Pototschnig, J. V., Ratschek, M. & Ernst, W., 2015, QFC2015. ., p. online-online

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Motion of dopants in He-nanodroplets: Challenges and opportunities of a spatial confinement for cluster growth and cold chemistry

Hauser, A., Pototschnig, J. V., Ratschek, M. & Ernst, W., 7 Jun 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Sign changes in the electric dipole moment of excited states in rubidium-alkaline earth diatomic molecules

Pototschnig, J. V., Lackner, F., Hauser, A. & Ernst, W., 2015, ISMS / 70th International Symposium on Molecular Spectroscopy. ., p. 215-215

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

Sign-Changes in the Excited States in Rubidium-Alkaline Earth Diatomic Molecules

Pototschnig, J. V., Lackner, F., Hauser, A. & Ernst, W., 22 Jul 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Solvent Models - A way to connect He-DFT with standard ab initio techniques?

Hauser, A. & Ernst, W. E., 21 Mar 2015, p. 19.

Research output: Contribution to conferenceAbstractResearchpeer-review

Spectroscopic accuracy in quantum chemistry: a benchmark study on Na3

Hauser, A., Pototschnig, J. V. & Ernst, W., 22 Jul 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Spectroscopic accuracy in quantum chemistry: a benchmark study on Na3

Hauser, A., Pototschnig, J. V. & Ernst, W., 2015, ISMS / 70th International Symposium on Molecular Spectroscopy. ., p. 217-217

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

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 journalArticleResearchpeer-review

Vortex Assisted Growth of Metallic Nanowires in Superfluid Helium Droplets

Volk, A., Thaler, P., Hauser, A., Knez, D., Grogger, W., Hofer, F. & Ernst, W., 2 Sep 2015.

Research output: Contribution to conference(Old data) Lecture or PresentationResearch

Vortex Assisted Growth of Metallic Nanowires in Superfluid Helium Droplets

Volk, A., Thaler, P., Hauser, A., Knez, D., Grogger, W., Hofer, F. & Ernst, W., 2015, Gemeinsame Jahrestagung (ÖPG und SPS) in Wien. ., p. 50-50

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearchpeer-review

2016

Alkali-Alkaline Earth Diatomics: Molecules for Ultracold Physics

Lackner, F., Pototschnig, J. V., Hauser, A. & Ernst, W. E., 22 Aug 2016, p. 5.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-review

Propane
Alkanes
Catalyst selectivity
Dehydrogenation
dehydrogenation

Bimetallic nanoparticles formed in helium nanodroplets: Structural features and their dependence on temperature

Hauser, A. & Ernst, W. E., 14 Dec 2016.

Research output: Contribution to conferenceAbstractResearchpeer-review

BONDING OF ALKALI-ALKALINE EARTH MOLECULES IN THE LOWEST Σ+ STATES OF DOUBLET AND QUARTET MULTIPLICITY

Pototschnig, J. V., Hauser, A. & Ernst, W. E., 21 Jun 2016.

Research output: Contribution to conferenceAbstractResearch

alkalies
dipole moments
molecular physics
molecules
molecular properties

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 journalArticleResearchpeer-review

Superfluid helium
Helium
Carbon Nanotubes
Quantum confinement
wetting

Chiral separation via two-dimensional, porous nanostructures

Frühwirth, S. M. & Hauser, A., 29 Sep 2016, p. 206-207.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-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 journalArticleResearchpeer-review

Open Access
Electric dipole moments
electric moments
electric dipoles
dipole moments
Earth (planet)
Helium
Silver
Gold
Nanowires
nanowires

Interpolation of Potential Energy Surfaces Using Force Field Methods

Meyer, R. & Hauser, A., Sep 2016, p. 150. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Model calculations for coherent optical transfer in alkali-strontium molecules

Pototschnig, J. V., Meyer, R., Hauser, A. & Ernst, W. E., Sep 2016, p. 94. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Molecular dynamics simulations of experimentally observed diffusion processes on the surface of metallic nanowires

Schnedlitz, M., Hauser, A., Lasserus, M. I., Knez, D., VOLK, A., Hofer, F. & Ernst, W. E., Sep 2016, p. 201. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Nanoporous Graphene Sheets for Gas Separation

Hauser, A. & Schwerdtfeger, P., 2016, Graphene Science Handbook: Mechanical and Chemical Properties. CRC Press Taylor & Francis Group, Vol. 4. p. 477-490 14 p.

Research output: Chapter in Book/Report/Conference proceedingChapterResearchpeer-review

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 journalArticleResearchpeer-review

Tunneling, fine and hyperfine structure in a classical Jahn-Teller system: the Na3 ground state studied by experiment and theory

Ernst, W. E., Hauser, A. & Pototschnig, J. V., 27 Aug 2016, p. 19.

Research output: Contribution to conferenceAbstractResearchpeer-review

Vibronic Transitions in the X-Sr Series (X=Li, Na, K, Rb): On the Accuracy of Nuclear Wavefunctions Derived from Quantum Chemistry

Meyer, R., Pototschnig, J. V., Hauser, A. & Ernst, W. E., 20 Jun 2016, p. 144.

Research output: Contribution to conferenceAbstractResearchpeer-review

Vortex Assisted Growth of Metallic Nanowires in Superfluid Helium Droplets

VOLK, A., Thaler, P., Hauser, A., Knez, D., Grogger, W., Hofer, F. & Ernst, W. E., 6 Mar 2016.

Research output: Contribution to conferenceAbstractResearchpeer-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 journalArticleResearchpeer-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 journalArticleResearchpeer-review

surface diffusion
nanoparticles
cellular automata
imaging techniques
wetting

Electronic excitation and nuclear motion of atomic dopants in He nanodroplets

Hauser, A., Schnedlitz, M., Pototschnig, J. V., Meyer, R. & Ernst, W. E., Oct 2017, p. 18.

Research output: Contribution to conferenceAbstractResearchpeer-review

Influence of spin-orbit quenching on the solvation of indium in helium droplets

Meyer, R., Pototschnig, J. V., Ernst, W. E. & Hauser, A., Jun 2017.

Research output: Contribution to conferenceAbstractResearchpeer-review

In situ studies of high-purity mono- and bimetallic nanostructures in experiment and simulation

Knez, D., Schnedlitz, M., Lasserus, M. I., Kothleitner, G., Hauser, A., Ernst, W. E. & Hofer, F., Aug 2017, p. 582.

Research output: Contribution to conferenceAbstractResearchpeer-review

In situ studies of high-purity mono- and bimetallic nanostructures in experiment and simulation

Knez, D., Schnedlitz, M., Lasserus, M. I., Kothleitner, G., Hauser, A., Ernst, W. E. & Hofer, F., 2017, ASEM. p. 47

Research output: Chapter in Book/Report/Conference proceedingConference contributionResearch

Lowest electronic states of alkali (Li, Na, K, Rb) – alkaline-earth (Ca, Sr) diatomic molecules

Pototschnig, J. V., Meyer, R., Hauser, A. & Ernst, W. E., Aug 2017, p. 599.

Research output: Contribution to conferenceAbstractResearchpeer-review

Metallic nanoparticles prepared in superfluid helium droplets: structure, phase transitions, alloy formation

Schnedlitz, M., Lasserus, M. I., Knez, D., Hauser, A., Hofer, F. & Ernst, W. E., Apr 2017.

Research output: Contribution to conferenceAbstractResearchpeer-review

On the submersion of alkali metals in prestine and doped helium-nano droplets

Kranabetter, L., Kaiser, A., Renzler, M., Daxner, M., Hauser, A., Ernst, W. E., Lindinger, A., Zillich, R., Ellis, A. M. & Scheier, P., Jun 2017.

Research output: Contribution to conferencePosterResearchpeer-review

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 journalArticleResearchpeer-review

Carbon Nanotubes
Quantum confinement
Deuterium
deuterium
carbon nanotubes