Results 71 to 80 of about 631,655 (244)

Anisotropic Phonon Dynamics and Directional Transport in Actinide Van der Waals Semiconductor Uranium Triselenide

Advanced Functional Materials, EarlyView.
USe3 is introduced as an actinide van der Waals semiconductor that mirrors the quasi‐one‐dimensional physics of transition‐metal trichalcogenides. Polarization‐resolved Raman spectroscopy on exfoliated flakes maps strong in‐plane phonon anisotropy and strain‐tunable mode shifts.
Aljoscha Söll, Valentino Jadriško, Sourav Dey, Nassima Benchtaber, Kalyan Sarkar, Borna Radatović, Jan Luxa, Fedor Lipilin, Kseniia Mosina, Vojtěch Kundrát, Jakub Zalesak, Jana Vejpravová, Martin Žáček, Szymon J. Zelewski, Nikolas Antonatos, Christoph Gadermaier, José J. Baldoví, Zdeněk Sofer   +17 more
wiley   +1 more source

Computational study of the structure of indium alloys at low temperatures using ab initio methods [Presentation]

Presentation for the thesis "Computational Study of the Structure of Indium Alloys at Low Temperatures Using ab initio Methods."KEYWORDS: Density Functional Theory, Solid State Physics, Computational ...
Shin, Hongsik (Jay)
core   +6 more sources

High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry

CHIMIA, 2004
The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch, Andrea Wüest, Frédéric Merkt   +2 more
doaj   +1 more source

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods

Scientific Reports, 2017
Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large
Brian Kolb, Levi C. Lentz, Alexie M. Kolpak   +2 more
doaj   +1 more source

Designing Vanadium‐Based Oxide Electrocatalysts for Water Splitting: Experimental and Mechanistic Insights with Machine Learning

Advanced Functional Materials, EarlyView.
This review establishes structure‐property‐mechanism relationships across six modification strategies for V‐based oxide water‐splitting electrocatalysts: lattice engineering, heteroatom doping, interface engineering, carbon‐based hybridization, morphology engineering, and surface reconstruction and pre‐catalyst design, where dissolution is reframed as ...
Youness El Issmaeli, Amina Lahrichi, Hoje Chun, Rafael Gómez‐Bombarelli, Bruno G. Pollet   +4 more
wiley   +1 more source

Resolution of ab initio shapes determined from small-angle scattering

IUCrJ, 2016
Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of
Anne T. Tuukkanen, Gerard J. Kleywegt, Dmitri I. Svergun   +2 more
doaj   +1 more source

Desert Plant Inspired Hierarchical Nanofibrous Membranes for Integrated Solar Desalination and Heavy Metal Remediation

Advanced Functional Materials, EarlyView.
An Alhagi maurorum inspired hierarchical composite membrane (NFCu) was developed by integrating heavy metal remediation and solar‐driven interfacial evaporation in a single platform. Beyond the photothermal effect, a localized photocatalytic process is realized on the CuO surface, deepening the mechanistic understanding of light–matter–water ...
Yuqiong He, Ronggang Luo, Shengbo Ge, Kaixin Jiang, Kirsten Dyer, Xiaojian Zhou, Ben Bin Xu, Xuehua Zhang, Guanben Du, Kaimeng Xu   +9 more
wiley   +1 more source

Well-characterized sequence features of eukaryote genomes and implications for ab initio gene prediction

Computational and Structural Biotechnology Journal, 2016
In silico analysis of DNA sequences is an important area of computational biology in the post-genomic era. Over the past two decades, computational approaches for ab initio prediction of gene structure from genome sequence alone have largely facilitated ...
Ying Huang, Shi-Yi Chen, Feilong Deng
doaj   +1 more source

Ab initio Calculations of Lepton-Nucleus Scattering

Frontiers in Physics, 2020
The advent of high precision measurements of neutrinos and their oscillations calls for accurate predictions of their interactions with nuclear targets utilized in the detectors.
Noemi Rocco, Noemi Rocco
doaj   +1 more source