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

2.4k citations

Showing 2022Show all

41 papers · 1 filter

physics.chem-ph2022★ 10 cited

Ab initio study of water dissociation on a charged Pd(111) surface

Karen Fidanyan, Guoyuan Liu, Mariana Rossi

Interactions between molecules and electrode surfaces play a key role in electrochemical processes and are a subject of extensive research, both experimental and theoretical. In th…

physics.atom-ph2022★ 13 cited

Ion-atom-atom three-body recombination: from the cold to the thermal regime

Marjan Mirahmadi, Jesús Pérez-Ríos

We present a study on ion-atom-atom reaction A+A+B in a wide range of systems and collision energies ranging from 100K to 10K, analyzing the two possible products: mol…

physics.chem-ph2022★ 16 cited

First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images

Y. Litman, F. P. Bonafé, A. Akkoush +2

Tip-enhanced Raman scattering (TERS) has emerged as a powerful tool to obtain subnanometer spatial resolution fingerprints of atomic motion. Theoretical calculations that can simul…

cond-mat.soft2022★ 2 cited

Reaction-induced molecular dancing and boosted diffusion of enzymes

Hiroyuki Kitahata, Alexander S. Mikhailov

A novel mechanism of reaction-induced active molecular motion, not involving any kind of self-propulsion, is proposed and analyzed. Because of the momentum exchange with the surrou…

physics.atom-ph2022★ 16 cited

High-resolution isotope-shift spectroscopy of Cd I

Simon Hofsäss, J. Eduardo Padilla-Castillo, Sid C. Wright +6

We present absolute frequency measurements of the (nm) and (nm) transitions…

cond-mat.mtrl-sci2022★ 3 cited

reduction at a DMSO/Cu(111) model battery interface

Angelika Demling, Sarah B. King, Philip Shushkov +1

In order to develop a better understanding of electrochemical reduction in non-aqueous solvents, we apply two-photon photoelectron spectroscopy to probe the dynamics…

cond-mat.quant-gas2022

Mapping atomic trapping in an optical superlattice onto the libration of a planar rotor in electric fields

Marjan Mirahmadi, Bretislav Friedrich, Burkhard Schmidt +1

We show that two seemingly unrelated problems - the trapping of an atom in an optical superlattice (OSL) and the libration of a planar rigid rotor in combined electric and optical…

physics.optics2022★ 14 cited

Layer-Resolved Resonance Intensity of Evanescent Polariton Modes in Anisotropic Multilayers

Nikolai Christian Passler, Giulia Carini, Dmitry N. Chigrin +1

Phonon polariton modes in layered anisotropic heterostructures are a key building block for modern nanophotonic technologies. The light-matter interaction for evanescent excitation…

physics.chem-ph2022★ 11 cited

Ångstrom depth resolution with chemical specificity at the liquid-vapor interface

R. Dupuy, J. Filser, C. Richter +13

The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited fo…

physics.atom-ph2022★ 30 cited

Cryogenic Buffer Gas beams of AlF, CaF, MgF, YbF, Al, Ca, Yb and NO -- a comparison

Sidney C. Wright, Maximilian Doppelbauer, Simon Hofsäss +4

Cryogenic buffer gas beams are central to many cold molecule experiments. Here, we use absorption and fluorescence spectroscopy to directly compare molecular beams of AlF, CaF, MgF…

physics.optics2022★ 4 cited

Second Harmonic Generation from Grating-Coupled Hybrid Plasmon-Phonon Polaritons

Marcel Kohlmann, Christian Denker, Nikolai C. Passler +4

Polaritons can provide strong optical field enhancement allowing to boost light-matter interaction. Here, we experimentally observe enhancement of mid-infrared second-harmonic gene…

cond-mat.str-el2022★ 15 cited

Ultrafast charge carrier and exciton dynamics in an excitonic insulator probed by time-resolved photoemission spectroscopy

Selene Mor, Marc Herzog, Claude Monney +1

An excitonic insulator phase is expected to arise from the spontaneous formation of electron-hole pairs (excitons) in semiconductors where the exciton binding energy exceeds the si…

physics.atom-ph2022★ 21 cited

Isotope Shifts in Cadmium as a Sensitive Probe for Physics Beyond the Standard Model

B. Ohayon, S. Hofsäss, J. E. Padilla-Castillo +5

Isotope shifts (ISs) in atomic energy levels are sensitive probes of nuclear structure and new physics beyond the Standard Model. We present an analysis of the ISs of the cadmium a…

physics.chem-ph2022★ 5 cited

Hyperradial distribution function of few-body problems: a new arena for extreme value theory

Yu Wang, Marjan Mirahmadi, Ahmed A. Elkamshishy +1

This work explores classical capture models for few-body systems via a Monte Carlo method in hyperspherical coordinates. In particular, we focus on van der Waals and charged-induce…

cond-mat.mtrl-sci2022★ 16 cited

Vacancy-related color centers in twodimensional silicon carbide monolayers

M. Mohseni, I. Abdolhosseini Sarsari, S. Karbasizadeh +4

Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well…

physics.atom-ph2022★ 3 cited

Multiple Photodetachment of Oxygen Anions via K-Shell Excitation and Ionization: Direct Double-Detachment Processes and Subsequent Deexcitation Cascades

S. Schippers, A. Hamann, A. Perry-Sassmannshausen +6

Experimental cross sections for m-fold photodetachment (m=2-5) of oxygen anions via K-shell excitation and ionization were measured in the photon-energy range of 525-1500 eV using…

cond-mat.mtrl-sci2022★ 128 cited

Angle-resolved photoemission spectroscopy

Hongyun Zhang, Tommaso Pincelli, Chris Jozwiak +4

For solid-state materials, the electronic structure, E(k), is critical in determining a crystal's physical properties. By experimentally detecting the electronic structure, the fun…

physics.atom-ph2022★ 9 cited

Ion-atom-atom three-body recombination in cold hydrogen and deuterium plasmas

Miruna T. Cretu, Marjan Mirahmadi, Jesús Pérez-Ríos

We present a detailed study about ion-atom-atom three-body recombination in hydrogen and deuterium plasmas based on classical trajectory calculations in hyperspherical coordinates.…

cond-mat.mtrl-sci2022★ 8 cited

Advancing descriptor search in materials science: feature engineering and selection strategies

Benedikt Hoock, Santiago Rigamonti, Claudia Draxl

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understan…

cond-mat.mtrl-sci2022★ 1 cited

Coherent Light Control of a Metastable Hidden Phase

J. Maklar, S. Dong, J. Sarkar +13

Metastable phases present a promising route to expand the functionality of complex materials. Of particular interest are light-induced metastable phases that are inaccessible under…

cond-mat.mes-hall2022★ 23 cited

Femtosecond Thermal and Nonthermal Hot Electron Tunneling inside a Photoexcited Tunnel Junction

Natalia Martín Sabanés, Faruk Krecinic, Takashi Kumagai +3

Efficient operation of electronic nanodevices at ultrafast speeds requires understanding and control of the currents generated by femtosecond bursts of light. Ultrafast laser-induc…

physics.comp-ph2022★ 8 cited

The chemistry of AlF and CaF production in buffer gas sources

X. Liu, W. Wang, S. C. Wright +4

In this work, we explore the role of chemical reactions on the properties of buffer gas-cooled molecular beams. In particular, we focus on scenarios relevant to the formation of Al…

physics.chem-ph2022★ 14 cited

Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water

Lanhai He, Lukáš Tomaník, Sebastian Malerz +6

Solvent interactions, particularly hydration, are vital in chemical and biochemical systems. Model systems unveil microscopic details of such interactions. We uncover a specific hy…

cond-mat.mtrl-sci2022

Relaxation of photo-excited hot carriers beyond multi-temperature models: General theory description verified by experiments on Pb/Si(111)

Peter Kratzer, Laurenz Rettig, Irina Yu. Sklyadneva +2

The equilibration of electronic carriers in metals after excitation by an ultra-short laser pulse provides an important class of non-equilibrium phenomena in metals and allows meas…