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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 journalArticleResearchpeer-review

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 : Journal of Physical Chemistry C. 123, 32, p. 20037-20043 7 p.

Research output: Contribution to journalArticleResearchpeer-review

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 : Journal of Physical Chemistry C. 123, 37, p. 23064-23074 11 p.

Research output: Contribution to journalArticleResearchpeer-review

Open Access
Carbon Monoxide
Chemical activation
Decomposition
decomposition
Adsorption

Hot spin-orbit population of In 2P3/2 in a cold quantum fluid environment

Thaler, B., Meyer, R., Heim, P., Pototschnig, J. V., Hauser, A., Koch, M. & Ernst, W. E., Aug 2019, p. 180.

Research output: Contribution to conferencePosterResearchpeer-review

Hot thermal spin-orbit population of 2P atoms conserved in a cold quantum fluid environment

Thaler, B., Meyer, R., Heim, P., Ranftl, S., Pototschnig, J. V., Hauser, A., Koch, M. & Ernst, W. E., Feb 2019, p. 1.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-review

Open Access
Chemical activation
Gene Conversion
X ray absorption spectroscopy
Electrons
Absorption spectroscopy
Computational chemistry
computational chemistry
Potential energy surfaces
machine learning
Ethane

Nanomaterials Synthesized in Helium Droplets

Ernst, W. E., Hauser, A., Lackner, F., Knez, D. & Hofer, F., May 2019, p. 226.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-review

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 : Journal of Physical Chemistry C. 123, 44, p. 27064-27072 9 p.

Research output: Contribution to journalArticleResearchpeer-review

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 journalArticleResearchpeer-review

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 journalArticleResearchpeer-review

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 journalArticleResearchpeer-review

Vanadium
Sublimation
Oxides
Nanoparticles
Metals
2018

A comparison of machine learning algorithms for transition state searches in computational chemistry

Schmuck, K., Meyer, R. & Hauser, A., Sep 2018, 68th Annual Meeting of the Austrian Physical Society. Graz: Verlag der Technischen Universität Graz, p. 101

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

A neural network based approach to SCF initial guesses

Cartus, J. J., Meyer, R. & Hauser, A., Jun 2018, p. 50. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Applicability of Neural Network-based Approaches to SCF Initial Guess Generation

Cartus, J. J., Meyer, R. & Hauser, A., Sep 2018, 68th Annual Meeting of the Austrian Physical Society. Graz: Verlag der Technischen Universität Graz, p. 101

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

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 journalArticleResearchpeer-review

Graphite
Density functional theory
Screening
graphene
screening

Core-Shell Nanoparticles for Plasmonics and Catalysis

Schiffmann, A., Schnedlitz, M., Lasserus, M. I., Messner, R., Lackner, F., Hauser, A., Knez, D., Hofer, F. & Ernst, W. E., Oct 2018. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Embedded atom model potentials for metallic nanoparticles based on neural networks

Meyer, R., Fuchs, A. & Hauser, A., Jun 2018, p. 27. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-review

Helium
Photoexcitation
photoexcitation
Solvation
solvation

Molecular Collisions in Helium Droplets: From Spatial Hindrance to Controlled Molecular Synthesis

Hauser, A., De Lara-Castells, M. P. & Ernst, W. E., 25 Mar 2018.

Research output: Contribution to conferenceAbstractResearchpeer-review

Neural network based embedded atom model potentials for metallic nanoparticles

Meyer, R., Ernst, W. E. & Hauser, A., Sep 2018, 68th Annual Meeting of the Austrian Physical Society. Graz: Verlag der Technischen Universität Graz, p. 27

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

On the Unexpected Alloying Behaviour of Ni-Au and Co-Au Core-Shell Nanoparticles,

Hauser, A., Schnedlitz, M., Lasserus, M. I., Meyer, R., Ernst, W. E., Knez, D., Hofer, F., Fernandez-Perea, R. & De Lara-Castells, M. P., Dec 2018, p. 1.

Research output: Contribution to conferenceAbstractResearchpeer-review

Catalysis
Nanoparticles
Shells (structures)
Transmission electron microscopy
Cooling

Temperature studies of Ni@Au and Co@Au core@shell systems on the nanoscale

Schiffmann, A., Schnedlitz, M., Meyer, R., Lasserus, M. I., Messner, R., Lackner, F., Hauser, A., Ernst, W. E., Knez, D. & Hofer, F., Feb 2018. 1 p.

Research output: Contribution to conferenceAbstractResearchpeer-review

Temperature Studies of Ni@Au and Co@Au Core@Shell Systems on the Nanoscale

Schiffmann, A., Schnedlitz, M., Meyer, R., Lasserus, M. I., Messner, R., Lackner, F., Knez, D., Hofer, F., Hauser, A. & Ernst, W. E., 6 Feb 2018.

Research output: Contribution to conferencePosterResearch

Theoretical insights into the oxidation of subnanometer-sized Cu5 clusters

Zachnet, A., Mitrushchenkov, O., Hauser, A. & De Lara-Castells, M. P., Dec 2018.

Research output: Contribution to conferenceAbstractResearch

To be or not to be alloyed: The unexpected behaviour of Ni-Au and Co-Au core-shell nanoparticles upon heating

Schnedlitz, M., Knez, D., Meyer, R., Lasserus, M. I., Messner, R., Schiffmann, A., Lackner, F., Hauser, A., Hofer, F. & Ernst, W. E., Sep 2018, 68th Annual Meeting of the Austrian Physical Society. Graz: Verlag der Technischen Universität Graz, p. 82

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

Transition state search accelerated with machine learning algorithms

Schmuck, K. & Hauser, A., Jun 2018, p. 76. 1 p.

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., 2017, ASEM. p. 47

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

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

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

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 journalArticleResearchpeer-review

Helium
Carbon Nanotubes
Density functional theory
Carbon nanotubes
Nitrogen

Rydberg states of alkali atoms on helium droplets: electrons in a Coulomb potential shielded by a superfluid dielectric

Hauser, A., Pototschnig, J. V., Lackner, F. & Ernst, W. E., Aug 2017, p. 39.

Research output: Contribution to conferenceAbstractResearchpeer-review

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 journalArticleResearchpeer-review

Rydberg states
Superfluid helium
Alkalies
alkalies
helium

Rydberg states of alkali metal atoms on superfluid helium droplets - theoretical considerations

Pototschnig, J. V., Lackner, F., Hauser, A. & Ernst, W. E., Jun 2017.

Research output: Contribution to conferenceAbstractResearchpeer-review