Results 101 to 110 of about 255,719 (262)

An exciting Approach to Theoretical Spectroscopy

Advanced Science, EarlyView.
ABSTRACT Theoretical spectroscopy, and more generally, electronic‐structure theory, are powerful concepts for describing the complex many‐body interactions in materials. They cover methods from ground‐state properties to lattice excitations and light‐matter interaction, including time‐resolved variants.
Martí Raya‐Moreno, Alexander Buccheri, Noah Alexy Dasch, Nasrin Farahani, Ignacio Gonzalez Oliva, Andris Gulans, Seokhyun Hong, Manoar Hossain, Hannah Kleine, Martin Kuban, Sven Lubeck, Benedikt Maurer, Pasquale Pavone, Fabian Peschel, Daria Popova‐Gorelova, Lu Qiao, Elias Richter, Santiago Rigamonti, Ronaldo Rodrigues Pela, Maximilian Schebek, Kshitij Sinha, Daniel T. Speckhard, Jan Stutz, Sebastian Tillack, Dmitry Tumakov, Jānis Užulis, Mara Voiculescu, Cecilia Vona, Mao Yang, Claudia Draxl   +29 more
wiley   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Exact Discrete Stochastic Simulation With Deep‐Learning‐Scale Gradient Optimization

Advanced Science, EarlyView.
A 203,796‐parameter gene regulatory network classifies handwritten digits with 98.4% accuracy using exact stochastic dynamics. The framework decouples forward simulation from backward differentiation, making continuous‐time Markov chain models compatible with deep‐learning optimization.
Jose M. G. Vilar, Leonor Saiz
wiley   +1 more source

Whole‐Genome Sequencing Pilot of the Central Asian Genomic Diversity Project Reveals Distinct Histories, Adaptation, and Introgression

Advanced Science, EarlyView.
As a pilot phase of the Central Asian Genomic Diversity Project, whole‐genome sequencing of 166 individuals from 20 Central Asian and Afghan Hazara populations reveals fine‐scale substructure shaped by repeated trans‐Eurasian migration and admixture. Integrated analyses uncover post‐admixture adaptation, archaic introgression, and medically relevant ...
Mengge Wang, Shuhan Duan, Qiuxia Sun, Renkuan Tang, Lintao Luo, Jie Zhong, Zhaxylyk Sabitov, CAGDP Consortium†, Lan‐Hai Wei, Chao Liu, Maxat Zhabagin, Guanglin He   +11 more
wiley   +1 more source

Arterial Blood‐Mediated Deep‐Tissue Photoacoustic Oximetry

Advanced Science, EarlyView.
The arterial prior method (APM+) for photoacoustic oximetry is introduced, which leverages the high arterial blood oxygenation to calibrate the fluence at the artery and estimate the oxygenation of the surrounding tissue, thus circumventing the spectral coloring problem. APM+’s accuracy and consistency are shown in a series of phantom and in vivo human
Karteekeya Sastry, Junhao Zhu, Joshua Olick‐Gibson, Li Lin, Lei Li, Jigmi Basumatary, Yang Zhang, Lihong V. Wang   +7 more
wiley   +1 more source

Nanoscale Optical Inhomogeneities From Compositional Segregation Within Individual GaN‐on‐Si Quantum Wells

Advanced Science, EarlyView.
This work visualizes local variations in luminescence and relates them to nanoscale chemical inhomogeneities in single InxGa1−xN quantum wells. We demonstrate that the elemental segregation is only inherent to quantum wells with high indium content. Density functional theory shows this to be the result of strain‐induced phase stabilization, explaining ...
Jing‐Yang Chung, Tara P. Mishra, Zackaria Mahfoud, Thomas E. Gage, Jianguo Wen, Katherine P. Rice, Isabelle Martin, Li Zhang, Govindo J. Syaranamual, Stephen J. Pennycook, Silvija Gradečak, Pieremanuele Canepa, Michel Bosman   +12 more
wiley   +1 more source

Multiscale Modelling of the Electrocatalysis of Microenzymes: Insights Into the Performance of Microperoxidase at an Aqueous/Graphene Interface and Their Exploitation to Improve Performance

Advanced Science, EarlyView.
A novel multiscale MD/DFT framework to elucidate microenzyme adsorption and electron transfer is reported. This method reveals distinct configurations for microperoxidase‐11 on graphene and those best suited for electron transfer. Rate constants align with the limited experimental data, establishing this framework as a tool for optimizing microenzyme ...
Milan Mijajlovic, Cheng Hu, Yuhui Sun, Matthew J. Penna, Meisam V. Kiamahalleh, Wenrong Yang, Mark J. Biggs   +6 more
wiley   +1 more source

Enhanced Antibacterial Properties of Lyotropic Liquid Crystalline Nanoparticles via Curvature Modulation

Advanced Science, EarlyView.
Lipid nanostructured particles with increasing negative Gaussian curvature progress from vesicles to P‐cubosomes and D‐cubosomes. This curvature hierarchy enhances interaction with bacterial membranes, promotes membrane remodeling and leakage, and potentiates daptomycin activity against MRSA.
Xiangfeng Lai, Shuhong Wang, Chenguang Ding, Xenia Kostoulias, Anton P. Le Brun, Hsien‐Yi Hsu, Jhih‐Hang Jiang, Yajun Wang, Richard A. Strugnell, Anton Y. Peleg, Hsin‐Hui Shen   +10 more
wiley   +1 more source

Automation and Active Learning for the Multi‐Objective Optimization of Antibody Formulations

Advanced Science, EarlyView.
Successful antibody formulation necessitates balancing factors such as thermal stability, colloidal stability, and viscosity across a vast excipient design space. This work integrates robotic liquid handling, high‐throughput biophysical characterization, and multi‐objective Bayesian optimization in an iterative closed‐loop Design‐Build‐Test‐Learn cycle.
D. Christopher Radford, Matthew Tamasi, Elena Di Mare, Adam J. Gormley   +3 more
wiley   +1 more source

Cation Diffusion‐Mediated Displaced Reaction‐Transformation in Green Steelmaking

Advanced Science, EarlyView.
The removal of O lattice atoms by environmental H2 at the surface of Fe3O4 results in Fe enrichment, driving the inward diffusion of Fe cations into the bulk. Through hopping between unoccupied and initially occupied sites, cation diffusion triggers a spatially displaced reaction‐transformation and drives subsequent dynamic phase transformations and ...
Guangyi Guo, Paul Paciok, Baptiste Bienvenu, Longqi Bai, Barak Ratzker, Marc Heggen, Xuyang Zhou, Dierk Raabe   +7 more
wiley   +1 more source