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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2020Show all

55 papers · 1 filter

physics.atom-ph2020★ 13 cited

Rydberg atom-ion collisions in cold environments

Henrik Hirzler, Jesús Pérez-Ríos

Low-energy collisions of Rydberg atom-ion systems are investigated theoretically. We present the parameter space associated with suitable approaches for the dynamics of Rydberg ato…

cond-mat.mtrl-sci2020★ 97 cited

Direct measurement of key exciton properties: energy, dynamics and spatial distribution of the wave function

Shuo Dong, Michele Puppin, Tommaso Pincelli +15

Excitons, Coulomb-bound electron-hole pairs, are the fundamental excitations governing the optoelectronic properties of semiconductors. While optical signatures of excitons have be…

cond-mat.mtrl-sci2020

Ultrafast lattice dynamics and electron-phonon coupling in platinum extracted with a global fitting approach for time-resolved polycrystalline diffraction data

Daniela Zahn, Hélène Seiler, Yoav William Windsor +1

Quantitative knowledge of electron-phonon coupling is important for many applications as well as for the fundamental understanding of nonequilibrium relaxation processes. Time-reso…

physics.chem-ph2020★ 18 cited

Data-driven equation for drug-membrane permeability across drugs and membranes

Arghya Dutta, Jilles Vreeken, Luca M. Ghiringhelli +1

Drug efficacy depends on its capacity to permeate across the cell membrane. We consider the prediction of passive drug-membrane permeability coefficients. Beyond the widely recogni…

cond-mat.mtrl-sci2020★ 13 cited

Low Temperature Growth of Graphene on Semiconductor

Håkon I. Røst, Rajesh K. Chellappan, Frode S. Strand +13

The industrial realization of graphene has so far been limited by challenges related to the quality, reproducibility, and high process temperatures required to manufacture graphene…

physics.chem-ph2020★ 61 cited

Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals

Hélène Seiler, Marcin Krynski, Daniela Zahn +7

Singlet exciton fission (SEF) is a key process in the development of efficient opto-electronic devices. An aspect that is rarely probed directly, and yet has a tremendous impact on…

physics.app-ph2020★ 1 cited

Enhanced THz emission from spintronic Fe/Pt emitters through crystal growth optimization

Agne Ciuciulkaite, Oliver Gueckstock, Anna Ravensburg +6

We investigate the THz emission characteristics of ferromagnetic/non-magnetic metallic heterostructures, focusing on thin Fe/Pt bilayers. In particular, we report on the impact of…

cond-mat.str-el2020★ 22 cited

Exchange-striction driven ultrafast nonthermal lattice dynamics in NiO

Y. W. Windsor, D. Zahn, R. Kamrla +7

We use femtosecond electron diffraction to study ultrafast lattice dynamics in the highly correlated antiferromagnetic (AF) semiconductor NiO. Using the scattering vector (Q) depen…

cond-mat.quant-gas2020★ 36 cited

Cold chemistry: a few-body perspective on impurity physics of a single ion in an ultracold bath

Jesús Pérez-Ríos

Impurity physics is a traditional topic in condensed matter physics that nowadays is being explored in the field of ultracold gases. Among the different classes of impurities, we f…

cond-mat.mtrl-sci2020★ 59 cited

Nonequilibrium Charge-Density-Wave Order Beyond the Thermal Limit

J. Maklar, Y. W. Windsor, C. W. Nicholson +17

The interaction of many-body systems with intense light pulses may lead to novel emergent phenomena far from equilibrium. Recent discoveries, such as the optical enhancement of the…

cond-mat.mtrl-sci2020★ 36 cited

Frequency-independent terahertz anomalous Hall effect in DyCo, CoFe and GdFe thin films from DC to 40 THz

Tom S. Seifert, Ulrike Martens, Florin Radu +11

The anomalous Hall effect (AHE) is a fundamental spintronic charge-to-charge-current conversion phenomenon and closely related to spin-to-charge-current conversion by the spin Hall…

cond-mat.mtrl-sci2020★ 57 cited

All-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks

Xinguo Ren, Florian Merz, Hong Jiang +5

We present an all-electron, periodic {\GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) ap…

physics.chem-ph2020★ 8 cited

Predicting second virial coefficients of organic and inorganic compounds using Gaussian Process Regression

Miruna T. Cretu, Jesús Pérez-Ríos

We show that by using intuitive and accessible molecular features it is possible to predict the temperature-dependent second virial coefficient of organic and inorganic compounds u…

physics.atom-ph2020★ 108 cited

Zeptosecond Birth Time Delay in Molecular Photoionization

Sven Grundmann, Daniel Trabert, Kilian Fehre +11

Photoionization is one of the fundamental light-matter interaction processes in which the absorption of a photon launches the escape of an electron. The time scale of the process p…

cond-mat.mes-hall2020★ 40 cited

Broadband terahertz probes of anisotropic magnetoresistance disentangle extrinsic and intrinsic contributions

Lukáš Nadvorník, Martin Borchert, Liane Brandt +10

Anisotropic magnetoresistance (AMR) is a ubiquitous and versatile probe of magnetic order in contemporary spintronics research. Its origins are usually ascribed to extrinsic effect…

physics.chem-ph2020

Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)

Karen Fidanyan, Ikutaro Hamada, Mariana Rossi

The electronic properties of interfaces can depend on their isotopic constitution. One known case is that of cyclohexane physisorbed on Rh(111), in which isotope effects have been…

cond-mat.mtrl-sci2020★ 68 cited

IrO2 Surface Complexions Identified Through Machine Learning and Surface Investigations

Jakob Timmermann, Florian Kraushofer, Nikolaus Resch +11

A Gaussian Approximation Potential (GAP) was trained using density-functional theory data to enable a global geometry optimization of low-index rutile IrO2 facets through simulated…

physics.atom-ph2020★ 14 cited

Characterisation of the State and Its Interaction with the State in Aluminium Monofluoride

Maximilian Doppelbauer, Nicole Walter, Simon Hofsäss +7

Recently, we determined the detailed energy level structure of the , and states of AlF that are relevant to laser cooling and trapping experiments. Here, we i…

cond-mat.mtrl-sci2020★ 18 cited

Investigating the ranges of (meta)stable phase formation in (InxGa1-x)2O3: Impact of the cation coordination

C. Wouters, C. Sutton, L. M. Ghiringhelli +7

We investigate the phase diagram of the heterostructural solid solution (InxGa1-x)2O3 both computationally, by combining cluster expansion and density functional theory, and experi…

cond-mat.str-el2020★ 10 cited

Multiple magnetic ordering phenomena in multiferroic o-HoMnO3

Y. W. Windsor, M. Ramakrishnan, L. Rettig +4

Orthorhombic HoMnO3 is a multiferroic in which Mn antiferromagnetic order induces ferroelectricity. A second transition occurs within the multiferroic phase, in which a strong enha…

cond-mat.mes-hall2020★ 25 cited

Ultrafast photocurrents in MoSe probed by terahertz spectroscopy

Denis Yagodkin, Lukas Nadvornik, Oliver Gueckstock +3

We use the terahertz (THz) emission spectroscopy to study femtosecond photocurrent dynamics in the prototypical 2D semiconductor, transition metal dichalcogenide MoSe. We ident…

physics.ins-det2020★ 60 cited

A quantitative comparison of time-of-flight momentum microscopes and hemispherical analyzers for time- and angle-resolved photoemission spectroscopy experiments

J. Maklar, S. Dong, S. Beaulieu +7

Time-of-flight-based momentum microscopy has a growing presence in photoemission studies, as it enables parallel energy- and momentum-resolved acquisition of the full photoelectron…

cond-mat.mtrl-sci2020★ 41 cited

Lattice dynamics and ultrafast energy flow between electrons, spins, and phonons in a 3d ferromagnet

Daniela Zahn, Florian Jakobs, Yoav William Windsor +8

The ultrafast dynamics of magnetic order in a ferromagnet are governed by the interplay between electronic, magnetic and lattice degrees of freedom. In order to obtain a microscopi…

physics.chem-ph2020★ 21 cited

A data-driven approach to determine dipole moments of diatomic molecules

Xiangyue Liu, Gerard Meijer, Jesús Pérez-Ríos

We present a data-driven approach for the prediction of the electric dipole moment of diatomic molecules, which is one of the most relevant molecular properties. In particular, we…