Results 91 to 100 of about 35,127 (280)
A Comprehensive Assessment and Benchmark Study of Large Atomistic Foundation Models for Phonons
Advanced Intelligent Discovery, EarlyView.We benchmark six large atomistic foundation models on 2429 crystalline materials for phonon transport properties. The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces.
Md Zaibul Anam +5 more
wiley +1 more source
Efficient Dynamics: Reduced‐Order Modeling of the Time‐Dependent Schrödinger Equation
Advanced Physics Research, EarlyView.Reduced‐order modeling (ROM) approaches for the time‐dependent Schrödinger equation are investigated, highlighting their ability to simulate quantum dynamics efficiently. Proper Orthogonal Decomposition, Dynamic Mode Decomposition, and Reduced Basis Methods are compared across canonical systems and extended to higher dimensions.
Kolade M. Owolabi
wiley +1 more source
Highlighting a Bright Future for Chalcogenide Perovskites
ChemistryEurope, EarlyView.Chalcogenide perovskites are an emerging class of semiconductors with an earth‐abundant and nontoxic composition and excellent stability. This work highlights a recent advance in our understanding of chalcogenide perovskite defect chemistry and lattice vibrations and evidence that BaZrS3 can be made with good optoelectronic quality.
Jonathan W. Turnley
wiley +1 more source
Applied Sciences, 2019 We report on an advanced density-functional theory (DFT) approach for investigating the ground-state and thermodynamical properties of uranium mononitride (UN).
Per Söderlind +4 more
doaj +1 more source
Experimental Realization of a Relativistic Harmonic Oscillator
, 2018 We report the experimental study of a harmonic oscillator in the relativistic regime. The oscillator is composed of Bose-condensed lithium atoms in the third band of an optical lattice, which have an energy-momentum relation nearly identical to that of a
Fujiwara, Kurt M. +7 more
core +2 more sources
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.Linear infrared spectroscopy combined with isotope labeling and density functional theory unravels the origin of a Fermi triad in a multifunctional vibrational chromophore. Ultrafast 2DIR‐spectroscopy reports directly on the dynamics and the intramolecular vibrational energy flow pathways in the isotopically deperturbed system. Abstract Infrared probes
Claudia Gräve +4 more
wiley +1 more source
Strong Anharmonicity at the Origin of Anomalous Thermal Conductivity in Double Perovskite Cs2NaYbCl6
Advanced ScienceAnomalous thermal transport of Cs2NaYbCl6 double‐halide perovskite above room temperature is reported and rationalized. Calculations of phonon dispersion relations and scattering rates up to the fourth order in lattice anharmonicity have been conducted ...
Antonio Cappai +9 more
doaj +1 more source
Reply to Shvaika et al.: Presence of a boson peak in anharmonic phonon models with Akhiezer-type damping [PDF]
, 2021 Matteo Baggioli, Alessio Zaccone
openalex +1 more source
Anharmonicity and self-energy effects of the E2g phonon in MgB2
, 2007 We present a Raman scattering study of the E2g phonon anharmonicity and of superconductivity induced self-energy effects in MgB2 single crystals. We show that anharmonic two phonon decay is mainly responsible for the unusually large linewidth of the E2g ...
Blumberg, G. +4 more
core +1 more source
Anisotropy Factor Spectra for Weakly Allowed Electronic Transitions in Chiral Ketones
ChemPhysChem, Volume 26, Issue 6, March 15, 2025.Anisotropy factor spectra for the weak n→π*‐type A‐band of chiral ketones cannot be described within the Franck–Condon approximation. Thus, we present such spectra computed by accounting for Herzberg–Teller corrections and compare them to experiments for fenchone, camphor and 3MCP to describe chiroptical properties of these molecules in the mid to near
Leon A. Kerber +5 more
wiley +1 more source