A multiple time step algorithm for trajectory surface hopping simulations

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In less than a century, electronic computers have become essential to everyday life and have transformed scientific research. Their use in solving scientific problems has integrated theoretical and experimental approaches, often blurring the lines between ...

We present a new setup for resonant inelastic hard x-ray scattering at the Bernina beamline of SwissFEL with energy, momentum, and temporal resolution. The compact R = 0.5 m Johann-type spectrometer can be equipped with up to three crystal analyzers and al ...

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

A combination of the results of several searches for the electroweak production of the supersymmetric partners of standard model bosons, and of charged leptons, is presented. All searches use proton-proton collision data at root s = 13 TeV recorded with th ...

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

We show how to construct, by exploiting adiabatic time and length scale separation between atomistic and continuum mechanics, a multiscale scheme for continuum dynamics free from macroscopic constitutive modeling. To do so, we introduce a new set of degree ...

ATP-Binding Cassette (ABC) transporters are a broad family of biological machines, found in most prokaryotic and eukaryotic cells, performing the crucial import or export of substrates through both plasma and organellar membranes, and maintaining a steady ...

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

Low-density neutron matter is characterized by fascinating emergent quantum phenomena, such as the formation of Cooper pairs and the onset of superfluidity. We model this density regime by capitalizing on the expressivity of the hidden-nucleon neural-netwo ...

Numerical simulations have become an indispensable tool in astrophysics and cosmology. The constant need for higher accuracy, higher resolutions, and models of ever-increasing sophistication and complexity drives the development of modern tools which targe ...

We study the plasmon modes of gold nanorods (as short as similar to 100 nm) on a nonmetallic conductive substrate using scanning tunneling microscope-induced light emission (STM-LE) with a nonplasmonic tungsten tip at room temperature in high vacuum (10-7 ...

Janus membranes, thin permeable structures with chemical and geometrical asymmetric properties, show great potential in industrial separation processes. Yet the link between the micro- and macro-scale behaviours of these membranes needs to be established r ...

Understanding the mechanical behavior of silicon nanowiresis essentialfor the implementation of advanced nanoscale devices. Although bendingtests are predominantly used for this purpose, their findings shouldbe properly interpreted through modeling. Variou ...

Despite the ever-growing interest in micro-supercapacitors (MSCs) as a promising power source for microelectronics, their low areal energy density has plagued practical applications. Herein, accordion foldable MSCs (af-MSCs) are presented as a cell archite ...

A γ spectroscopy standard system is normally based on inorganic scintillators or on HPGe detectors. The electronic chain consists of a set of NIM modules necessary for the acquisition and processing of the analog signal. The structural characteristics and ...

The log law of the wall, joining the inner, near-wall mean velocity profile (MVP) in wall-bounded turbulent flows to the outer region, has been a permanent fixture of turbulence research for over hundred years, but there is still no general agreement on th ...

A multiple time step algorithm for trajectory surface hopping simulations

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Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate

Simulating Interacting Quantum Systems with Near-Term Quantum Computers

A setup for hard x-ray time-resolved resonant inelastic x-ray scattering at SwissFEL

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Combined search for electroweak production of winos, binos, higgsinos, and sleptons in proton-proton collisions at √s=13 TeV

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Continuum mechanics from molecular dynamics via adiabatic time and length scale separation

ABC transporters are billion-year-old Maxwell Demons

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

The magnetoelectric effect in LiFePO4 - Revisited (vol 648, 414380, 2022)

Dilute neutron star matter from neural-network quantum states

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Selectively Exciting and Probing Radiative Plasmon Modes on Short Gold Nanorods by Scanning Tunneling Microscope-Induced Light Emission

Homogenization theory captures macroscopic flow discontinuities across Janus membranes

Nanomechanical Modeling of the Bending Response of Silicon Nanowires

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A portable γ spectroscopy detector for didactic applications

The hunt for the Karman 'constant' revisited