Publications associées à Path-integral dynamics of water using curvilinear centroids

Publications associées (52)

Quantum Spin Dynamics Due to Strong Kitaev Interactions in the Triangular-Lattice Antiferromagnet CsCeSe2

The extraordinary properties of the Kitaev model have motivated an intense search for new physics in materials that combine geometrical and bond frustration. In this Letter, we employ inelastic neutron scattering, spin wave theory, and exact diagonalizatio ...

American Physical Society (APS)2024

Magnetism of Single Surface Adsorbed Atoms Studied with Radio-Frequency STM

Clément Marie Soulard

This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

EPFL2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Thermal transport of glasses via machine learning driven simulations

Federico Grasselli, Paolo Pegolo

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational standpoint, the che ...

Frontiers Media Sa2024

Cavitation bubble dynamics and microjet atomization near tissue-mimicking materials

Mohamed Farhat, Davide Bernardo Preso, Armand Baptiste Sieber

In recent years, considerable interest has been devoted to the interactions between cavitation bubbles and tissue-mimicking materials due to their promising applications in medicine and biomedical sciences. The strong fluid-structure interaction between a ...

AIP Publishing2023

The Impact of Lattice Distortions on the Magnetic Stability of Single Atoms: Dy and Ho on BaO(100)

Harald Brune, Stefano Rusponi, Marina Pivetta, Darius Constantin Merk, Boris Sorokin, Sébastien Reynaud

X-ray magnetic circular dichroism, atomic multiplet simulations, and density functional theory calculations are employed to identify criteria for the optimum combination of supporting alkaline earth oxide and adsorption site maximizing the spin lifetimes o ...

WILEY-V C H VERLAG GMBH2023

Indication of 310-Helix Structure in Gas-Phase Neutral Pentaalanine

Vasyl Yatsyna

We investigate the gas-phase structure of the neutral pentaalanine peptide. The IR spectrum in the 340-1820 cm-1 frequency range is obtained by employing supersonic jet cooling, infrared multiphoton dissociation, and vacuum-ultraviolet action spectroscopy. ...

AMER CHEMICAL SOC2023

Highly Efficient and Stable FAPbI(3) Perovskite Solar Cells and Modules Based on Exposure of the (011) Facet

Mohammad Khaja Nazeeruddin, Paul Joseph Dyson, Bin Ding, Yong Ding, Keith Gregory Brooks, Xianfu Zhang, Kai Zhang

Perovskite crystal facets greatly impact the performance and stability of their corresponding photovoltaic devices. Compared to the (001) facet, the (011) facet yields better photoelectric properties, including higher conductivity and enhanced charge carri ...

SHANGHAI JIAO TONG UNIV PRESS2023

Primordial black hole isocurvature modes from non-Gaussianity

Raphaël van Laak

Primordial black holes (PBHs) are black holes that might have formed in high density regions in the early universe. The presence of local-type non-Gaussianity can lead to large-scale fluctuations in the PBH formation rate. If PBHs make up a non-negligible ...

IOP Publishing Ltd2023

Frontiers in the Application of RF Vacuum Electronics

Timothy Goodman

The application of radio frequency (RF) vacuum electronics for the betterment of the human condition began soon after the invention of the first vacuum tubes in the 1920s and has not stopped since. Today, microwave vacuum devices are powering important app ...

2023

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas, Veronika Juraskova, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Emergent non-Hermitian localization phenomena in the synthetic space of zero-dimensional bosonic systems

Fabrizio Minganti

Phase transitions in non-Hermitian systems are at the focus of cutting edge theoretical and experimental research. On the one hand, parity-time- (PT-) and anti-PT-symmetric physics have gained ever-growing interest, due to the existence of non-Hermitian sp ...

AMER PHYSICAL SOC2023

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

Valeriu Scutelnic

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

SPRINGER/PLENUM PUBLISHERS2023

Shafranov shift correction to the Furth-Yoshikawa scaling of tokamak adiabatic compression

Olivier Sauter

In 1970, Furth and Yoshikawa (1970 Phys. Fluids 13 2593-6) introduced the scalings of adiabatic plasma compression. Basically, if the shape of the external plasma boundary and the aspect ratio are preserved during the compression, then the density, kinetic ...

2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Influence of static correlation on the magnon dynamics of an itinerant ferromagnet with competing exchange interactions: First-principles study of MnBi

Henrik Moodysson Rønnow

We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

AMER PHYSICAL SOC2022

Tensor network investigation of the hard-square model

Frédéric Mila, Samuel Louis Nyckees

Using the corner-transfer matrix renormalization group to contract the tensor network that describes its partition function, we investigate the nature of the phase transitions of the hard-square model, one of the exactly solved models of statistical physic ...

AMER PHYSICAL SOC2022

How roughness emerges on natural and engineered surfaces

Jean-François Molinari, Ramin Aghababaei

Roughness, defined as unevenness of material surfaces, plays an important role in determining how engineering components or natural objects interact with other bodies and their environment. The emergence of fractal roughness on natural and engineered surfa ...

SPRINGER HEIDELBERG2023