Search Results - "Hauser, Andreas"

Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative by Meyer, Ralf, Weichselbaum, Manuel, Hauser, Andreas W

“…Orbital-free approaches might offer a way to boost the applicability of density functional theory by orders of magnitude in system size. An important…”
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Nanoporous Graphene Membranes for Efficient 3He/4He Separation by Hauser, Andreas W, Schwerdtfeger, Peter

“…Nanoporous functionalized graphene membranes containing nitrogen atoms in a nanosized ring pore have the capability to separate 3He from 4He efficiently by…”
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Optical nuclear electric resonance in LiNa: selective addressing of nuclear spins through pulsed lasers by Krondorfer, Johannes K, Diez, Matthias, Hauser, Andreas W

“…Abstract Optical nuclear electric resonance (ONER), a recently proposed protocol for nuclear spin manipulation in atomic systems via short laser pulses with…”
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Molecular Pseudorotation in Phthalocyanines as a Tool for Magnetic Field Control at the Nanoscale by Wilhelmer, Raphael, Diez, Matthias, Krondorfer, Johannes K., Hauser, Andreas W.

“…Metal phthalocyanines, a highly versatile class of aromatic, planar, macrocyclic molecules with a chelated central metal ion, are topical objects of ongoing…”
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Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation by Hauser, Andreas W, Schrier, Joshua, Schwerdtfeger, Peter

“…Recently, we showed that nitrogen-functionalized nanopores obtained by removing two rings from a perfect graphene sheet provide suitable barriers for a…”
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Pushing the limits of OFDFT with neural networks by Hauser, Andreas W

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Vibronic Coupling in Spherically Encapsulated, Diatomic Molecules: Prediction of a Renner–Teller-like Effect for Endofullerenes by Hauser, Andreas W, Pototschnig, Johann V

“…In the year 1933, Herzberg and Teller realized that the potential energy surface of a triatomic, linear molecule splits into two as soon as the molecule is…”
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Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation by López-Caballero, Patricia, Hauser, Andreas W, Pilar de Lara-Castells, María

“…In this work, we explore the decomposition of CO2 on unsupported and TiO2-supported Cu5 clusters via computational modeling, using both finite cluster and…”
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Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations by Meyer, Ralf, Schmuck, Klemens S, Hauser, Andreas W

“…The localization of transition states and the calculation of reaction pathways are routine tasks of computational chemists but often very CPU-intense problems,…”
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The impact of swift electrons on the segregation of Ni-Au nanoalloys by Knez, Daniel, Schnedlitz, Martin, Lasserus, Maximilian, Hauser, Andreas W., Ernst, Wolfgang E., Hofer, Ferdinand, Kothleitner, Gerald

“…We report on the electron beam-induced segregation of alloyed Ni-Au clusters into a Ni and Au rich phase at temperatures above the miscibility gap of a binary…”
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Model for elastic relaxation phenomena in finite 2D hexagonal molecular lattices by Enachescu, Cristian, Stoleriu, Laurentiu, Stancu, Alexandru, Hauser, Andreas

“…The relaxation in a spin transition compound is modeled on the basis of molecules interacting by the way of connecting springs and situated in a bidimensional…”
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Stability of Core–Shell Nanoparticles for Catalysis at Elevated Temperatures: Structural Inversion in the Ni–Au System Observed at Atomic Resolution by Schnedlitz, Martin, Lasserus, Maximilian, Meyer, Ralf, Knez, Daniel, Hofer, Ferdinand, Ernst, Wolfgang E, Hauser, Andreas W

“…We present in situ transmission electron microscopy (TEM) studies of nanoscale Ni–Au core–shell particles on heatable TEM grids. The bimetallic clusters, grown…”
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Ethane and propane dehydrogenation over PtIr/Mg(Al)O by Wu, Jason, Mallikarjun Sharada, Shaama, Ho, Chris, Hauser, Andreas W., Head-Gordon, Martin, Bell, Alexis T.

“…[Display omitted] •Preparation of supported Pt–Ir catalysts with characterization to confirm composition and alloy formation.•Pt–Ir, and Pt–Sn catalysts both…”
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A Path Integral Molecular Dynamics Simulation of a Harpoon-Type Redox Reaction in a Helium Nanodroplet by Castillo-García, Alvaro, Hauser, Andreas W., de Lara-Castells, María Pilar, Villarreal, Pablo

“…We present path integral molecular dynamics (PIMD) calculations of an electron transfer from a heliophobic Cs2 dimer in its (3Σu) state, located on the surface…”
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Retrotransposons as pathogenicity factors of the plant pathogenic fungus Botrytis cinerea by Porquier, Antoine, Tisserant, Constance, Salinas, Francisco, Glassl, Carla, Wange, Lucas, Enard, Wolfgang, Hauser, Andreas, Hahn, Matthias, Weiberg, Arne

“…Retrotransposons are genetic elements inducing mutations in all domains of life. Despite their detrimental effect, retrotransposons can become temporarily…”
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Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles by Stoleriu, Laurentiu, Chakraborty, Pradip, Hauser, Andreas, Stancu, Alexandru, Enachescu, Cristian

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Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu 5 Clusters by Mitrushchenkov, Alexander O., Zanchet, Alexandre, Hauser, Andreas W., de Lara-Castells, María Pilar

“…The electronic structure of subnanometric clusters, far off the bulk regime, is still dominated by molecular characteristics. The spatial arrangement of the…”
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Femtosecond photoexcitation dynamics inside a quantum solvent by Thaler, Bernhard, Ranftl, Sascha, Heim, Pascal, Cesnik, Stefan, Treiber, Leonhard, Meyer, Ralf, Hauser, Andreas W., Ernst, Wolfgang E., Koch, Markus

“…The observation of chemical reactions on the time scale of the motion of electrons and nuclei has been made possible by lasers with ever shortened pulse…”
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Single-nanoparticle phase transitions visualized by four-dimensional electron microscopy by van der Veen, Renske M., Kwon, Oh-Hoon, Tissot, Antoine, Hauser, Andreas, Zewail, Ahmed H.

“…The advancement of techniques that can probe the behaviour of individual nanoscopic objects is of paramount importance in various disciplines, including…”
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On the Stability of Cu 5 Catalysts in Air Using Multireference Perturbation Theory by Zanchet, Alexandre, López-Caballero, Patricia, Mitrushchenkov, Alexander O, Buceta, David, López-Quintela, Manuel Arturo, Hauser, Andreas W, Pilar de Lara-Castells, María

“…An ab initio study of the interaction of O , the most abundant radical and oxidant species in the atmosphere, with a Cu cluster, a new generation atomic metal…”
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