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Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials
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Symmetry- and gradient-enhanced Gaussian process regression for the active learning of potential energy surfaces in porous materials

Krondorfer, Johannes K. ; Binder, Christian W. ; Hauser, Andreas W.

The Journal of chemical physics, 2023-07, Vol.159 (1) [Periódico revisado por pares]

United States: American Institute of Physics

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2
Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation
Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation
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Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation

Hauser, Andreas W ; Schrier, Joshua ; Schwerdtfeger, Peter

Journal of physical chemistry. C, 2012-05, Vol.116 (19), p.10819-10827 [Periódico revisado por pares]

Columbus, OH: American Chemical Society

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3
Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation
Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation
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Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation

López-Caballero, Patricia ; Hauser, Andreas W ; Pilar de Lara-Castells, María

Journal of physical chemistry. C, 2019-09, Vol.123 (37), p.23064-23074 [Periódico revisado por pares]

American Chemical Society

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4
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative
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Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative

Meyer, Ralf ; Weichselbaum, Manuel ; Hauser, Andreas W

Journal of chemical theory and computation, 2020-09, Vol.16 (9), p.5685-5694 [Periódico revisado por pares]

United States: American Chemical Society

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5
Geometry optimization using Gaussian process regression in internal coordinate systems
Geometry optimization using Gaussian process regression in internal coordinate systems
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Geometry optimization using Gaussian process regression in internal coordinate systems

Meyer, Ralf ; Hauser, Andreas W.

The Journal of chemical physics, 2020-02, Vol.152 (8), p.084112-084112 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Femtosecond photoexcitation dynamics inside a quantum solvent
Femtosecond photoexcitation dynamics inside a quantum solvent
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Femtosecond photoexcitation dynamics inside a quantum solvent

Thaler, Bernhard ; Ranftl, Sascha ; Heim, Pascal ; Cesnik, Stefan ; Treiber, Leonhard ; Meyer, Ralf ; Hauser, Andreas W ; Ernst, Wolfgang E ; Koch, Markus

Nature communications, 2018-10, Vol.9 (1), p.4006-6, Article 4006 [Periódico revisado por pares]

England: Nature Publishing Group

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7
Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets
Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets
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Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets

Volk, Alexander ; Knez, Daniel ; Thaler, Philipp ; Hauser, Andreas W ; Grogger, Werner ; Hofer, Ferdinand ; Ernst, Wolfgang E

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (38), p.2457-24575 [Periódico revisado por pares]

England

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8
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction
A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction
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A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

Hauser, Andreas W ; Horn, Paul R ; Head-Gordon, Martin ; Bell, Alexis T

Physical chemistry chemical physics : PCCP, 2016-04, Vol.18 (16), p.10906-10917 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling
Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling
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Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling

Buceta, David ; Huseyinova, Shahana ; Cuerva, Miguel ; Lozano, Héctor ; Giovanetti, Lisandro J. ; Ramallo‐López, José M. ; López‐Caballero, Patricia ; Zanchet, Alexandre ; Mitrushchenkov, Alexander O. ; Hauser, Andreas W. ; Barone, Giampaolo ; Huck‐Iriart, Cristián ; Escudero, Carlos ; Hernández‐Garrido, Juan Carlos ; Calvino, José Juan ; López‐Haro, Miguel ; Lara‐Castells, María Pilar ; Requejo, Félix G. ; López‐Quintela, M. Arturo

Chemistry : a European journal, 2023-09, Vol.29 (49), p.e202301517-n/a [Periódico revisado por pares]

Weinheim: Wiley Subscription Services, Inc

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10
Methane-selective nanoporous graphene membranes for gas purification
Methane-selective nanoporous graphene membranes for gas purification
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Methane-selective nanoporous graphene membranes for gas purification

Hauser, Andreas W ; Schwerdtfeger, Peter

Physical chemistry chemical physics : PCCP, 2012-10, Vol.14 (38), p.13292-13298 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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