Analysis of SO2 Physisorption by Edge-Functionalized Nanoporous Carbons Using Grand Canonical Monte Carlo Methods and Density Functional Theory: Implications for SO2 Removal. [PDF]
ACS Omega, 2021 Zhao R, Liu G, Wei G, Gao J, Lu H.
europepmc +1 more source
Transposable Element–Driven PIEZO Mutation Enhances Locust Flight in Plateau Hypoxia
Advanced Science, EarlyView.Why transposable elements (TEs) persisted or expanded in genomes remains a mystery. Using integrated analysis of TE macro‐ and microevolution in locusts, our results showed that thousands of TE insertions promoted widespread adaptive variation. Subfamilies of candidate adaptive TEs amplified and reshaped species‐level genomic architecture.
Xuanzhao Li +8 more
wiley +1 more source
Probing Electrocatalyst Design for Product Selectivity in CO2 Reduction
Advanced Science, EarlyView.Selective CO2 electroreduction is controlled by catalyst structure, dynamic surface reconstruction, adsorbate interactions, and reaction microenvironment. This review summarizes Cu‐ and non‐Cu‐based catalysts, single‐atom and molecular systems, degradation pathways, and operando/computational strategies for steering CO2RR toward hydrocarbons ...
Suvodeep Sen +5 more
wiley +1 more source
Advanced Science, EarlyView.Pattern‐dependent etching is converted into a physical prior for intelligent reconstruction of high‐aspect‐ratio silicon structures. Combining YOLO‐Pose feature extraction with a topography network, the framework retrieves depth, sidewall angle, and scallop texture from minimal destructive observations, enabling accurate cross‐scale metrology and near ...
Shuyan He +4 more
wiley +1 more source
Delayed Rejection Variational Monte Carlo [PDF]
A new acceleration algorithm to address the problem of multiple time scales in variational Monte Carlo simulations is presented. Core electrons usually require smaller time steps than valence electrons. After a first attempted move has been rejected, the
Bressanini Dario +3 more
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Sampling of the conformational landscape of small proteins with Monte Carlo methods. [PDF]
Sci Rep, 2020 Heilmann N +6 more
europepmc +1 more source
Advanced Science, EarlyView.This work demonstrates a design paradigm of phonon‐driven negative‐thermal‐expansion (NTE) flexible framework that exploits the intrinsic lattice flexibility of NTE frameworks to simultaneously suppress thermal expansion and activate oxide‐ion conduction, offering a promising strategy to mitigate TEC mismatch in solid‐state ionic devices.
Xiaohui Li +10 more
wiley +1 more source
Flat Bands Induced by Non‐Collinear Antiferromagnetism in CoBi2Te4
Advanced Science, EarlyView.Flat bands emerge at the edges of intrinsically non‐collinear antiferromagnetic CoBi2Te4 two‐septuple layers through the interplay of spin–orbit coupling–driven band inversion and non‐collinear antiferromagnetism, uncovering a previously unexplored mechanism for flat‐band formation and opening new opportunities for strongly correlated quantum states ...
Ziyuan Zhao +4 more
wiley +1 more source
Advanced Science, EarlyView.An attention‐based multimodal deep learning framework is developed to predict the creep life of Ni‐based superalloys by fusing processing parameters with microstructural micrographs. The model achieves high accuracy (R2 = 0.92), aligns with metallurgical principles by capturing δ‐phase influence, and incorporates uncertainty quantification, offering a ...
Haopeng Lv +10 more
wiley +1 more source
Simulating Dilute-Solution Properties and Behavior of Flexible Macromolecules: A Review of Brownian Dynamics, Monte Carlo Methods, and Computational Tools (SIMUFLEX and MONTEHYDRO) with Applications to Biomacromolecules and Selected Synthetic Polymers. [PDF]
Int J Mol SciGarcía de la Torre J +1 more
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