Results 41 to 50 of about 175 (149)

Generating Dynamic Structures Through Physics‐Based Sampling of Predicted Inter‐Residue Geometries

Advanced Science, EarlyView.
While static structure prediction has been revolutionized, modeling protein dynamics remains elusive. trRosettaX2‐Dynamics is presented to address this challenge. This framework leverages a Transformer‐based network to predict inter‐residue geometric constraints, guiding conformation generation via physics‐based iterative sampling. The resulting method
Chenxiao Xiang, Wenkai Wang, Zhenling Peng, Jianyi Yang   +3 more
wiley   +1 more source

Photochromism‐Driven Full Solar Spectrum Absorption for Efficient Photo‐Thermo‐Electric Conversion

Advanced Science, EarlyView.
After electron‐transfer photochromism, a black viologen‐based organic compound shows full solar spectrum absorption (250–2500 nm) and near‐infrared photothermal conversion efficiency (NIR‐PCE) >60%. Integrated with a thermoelectric generator, it outputs 1.17 V under 4 Suns irradiation, enough to drive a small fan via photo‐thermo‐electric conversion ...
Ning‐Ning Zhang, Lin‐Xu Liu, Zhen‐Yu Li, Yong‐Fang Han, Wen‐Wen Zi, Kong‐Gang Qu, Ming‐Sheng Wang, Yong Yan   +7 more
wiley   +1 more source

Large Anomalous Hall Effect, Non‐Vanishing Berry Curvature in (110) FeRh Antiferromagnet Films via Interface Strain

Advanced Science, EarlyView.
This study demonstrates a strain‐tunable anomalous Hall response in the (110)‐oriented FeRh thin film. First‐principles calculations reveal that strain‐induced symmetry lowering redistributes Berry curvature near the Fermi level via band shifts and avoided crossings.
Yun‐Ho Kim, Gil‐Sung Kim, Jae Won Choi, Jung‐Min Cho, Won‐Yong Lee, Hongkee Yoon, Yeonho Choi, Shelby Fields, Steven Bennett, Mona Zebarjadi, Young‐Gui Yoon, Sang‐Kwon Lee   +11 more
wiley   +1 more source

Achieving Chemical Accuracy in Cyclodextrin Host–Guest Binding via Integrative Atomistic Modelling

Advanced Science, EarlyView.
A generalizable computational framework is presented that overcomes long‐standing challenges in modelling cyclodextrin host‐guest binding by integrating host‐specific force‐field refinement, equilibrium enhanced sampling, nonequilibrium alchemical switching, convolution sampling of independent works, rigorous finite‐size corrections, and QM‐based ...
Xiaohui Wang, Linqiong Qiu, Hongyu Wang, Wenting Tang, Jiayang Leng, John Z. H. Zhang, Piero Procacci, Zhaoxi Sun   +7 more
wiley   +1 more source

High‐Performance Ambipolar Organic Electrochemical Transistors Based on Diketopyrrolopyrrole‐Dialkoxybithiazole Conjugated Polymers for Single‐component Inverters

Advanced Science, EarlyView.
Two donor‐acceptor conjugated polymers, incorporating diketopyrrolopyrrole (DPP) and dialkoxybithiazole (2Tz) units with ethylene glycol (EG) side chains, exhibit relatively balanced ambipolar organic electrochemical transistor (OECT) performance. This ambipolarity enables the realization of single‐component complementary inverters capable of ternary ...
Jiazheng Li, Zhi Li, Jiayu Huang, Jingjing Su, Peijie Xu, Siwen Wang, Ping Zhang, Yuchuan Tian, Tao Pan, Junyang Liu, Junyu Li, Gang Ye, Ryan C. Chiechi, Yanxi Zhang, Wenjing Hong   +14 more
wiley   +1 more source

Scrambling‐Enhanced Quantum Battery Charging in Black Hole Analogues

Advanced Science, EarlyView.
By employing a black‐hole‐analog quantum battery constructed from a position‐dependent XY model, its dynamical behavior is investigated through a quench of the scrambling parameter. It is systematically quantified that how the simulated scrambling improves key performance metrics‐namely, stored energy, peak power, and charging time‐thereby offering a ...
Zhilong Liu, Ying Li, Zehua Tian, Jieci Wang   +3 more
wiley   +1 more source

Reconstructing Coherent Functional Landscape From Multi‐Modal Multi‐Slice Spatial Transcriptomics by a Variational Spatial Gaussian Process

Advanced Science, EarlyView.
This study introduces stVGP, a variational spatial Gaussian process framework for multi‐modal, multi‐slice spatial transcriptomics. By integrating histological and genomic data through hybrid alignment and attention‐based fusion, stVGP reconstructs coherent 3D functional landscapes.
Zedong Wang, Bowen Fu, Chuanchao Zhang, Xiaoping Liu   +3 more
wiley   +1 more source

Accelerated Discovery of Topological Conductors for Nanoscale Interconnects

Advanced Science, EarlyView.
Copper interconnects exhibit a sharp increase in resistivity at ultra‐scaled dimensions, threatening continued miniaturization of integrated circuits. The gapless surface states of topological semimetals provide conduction channels resistant to localization.
Alexander C. Tyner, William Rogers, Po‐Hsin Shih, Yi‐Hsin Tu, Gengchiau Liang, Hsin Lin, Ching‐Tzu Chen, James M. Rondinelli   +7 more
wiley   +1 more source

Phase‐Engineered Non‐Degenerate Sliding Ferroelectricity Enables Tunable Photovoltaics in Monolayer Janus In2S2Se

Advanced Science, EarlyView.
The meticulously phase‐engineered non‐degenerate sliding ferroelectricities in monolayer In2S2Se, along with their tunable impacts on photovoltaic performances, introduce innovative perspectives for the future design and optimization of 2D advanced photovoltaic devices.
Yixuan Li, Qiang Wang, Keying Han, Yitong Liang, Kai Kong, Yan Liang, Thomas Frauenheim, Xingshuai Lv, Defeng Guo, Bin Wang   +9 more
wiley   +1 more source

High‐Conductivity Electrolytes Screened Using Fragment‐ and Composition‐Aware Deep Learning

Advanced Science, EarlyView.
We present a new deep learning framework that hierarchically links molecular and functional unit attributions to predict electrolyte conductivity. By integrating molecular composition, ratios, and physicochemical descriptors, it achieves accurate, interpretable predictions and large‐scale virtual screening, offering chemically meaningful insights for ...
Xiangwen Wang, Muyang Chen, Gengyi Bao, Yan Lai, Jinghe Cao, Xinhua Liu, Rui Tan   +6 more
wiley   +1 more source