Results 71 to 80 of about 634 (124)

Topology‐Aware Machine Learning for High‐Throughput Screening of MOFs in C8 Aromatic Separation

Advanced Intelligent Discovery, EarlyView.
We screened 15,335 Computation‐Ready, Experimental Metal–Organic Frameworks (CoRE‐MOFs) using a topology‐aware machine learning (ML) model that integrates structural, chemical, pore‐size, and topological descriptors. Top‐performing MOFs exhibit aromatic‐enriched cavities and open metal sites that enable π–π and C–H···π interactions, serving as ...
Yu Li, Honglin Li, Jialu Li, Wan‐Lu Li
wiley   +1 more source

Interpretability and Representability of Commutative Algebra, Algebraic Topology, and Topological Spectral Theory for Real‐World Data

Advanced Intelligent Discovery, EarlyView.
This article investigates how persistent homology, persistent Laplacians, and persistent commutative algebra reveal complementary geometric, topological, and algebraic invariants or signatures of real‐world data. By analyzing shapes, synthetic complexes, fullerenes, and biomolecules, the article shows how these mathematical frameworks enhance ...
Yiming Ren, Guo‐Wei Wei
wiley   +1 more source

Revealing Protein–Protein Interactions Using a Graph Theory‐Augmented Deep Learning Approach

Advanced Intelligent Discovery, EarlyView.
This study presents a fast, cost‐efficient approach for classifying protein–protein interactions by integrating graph‐theory parametrization with deep learning (DL). Multiscale features extracted from graph‐encoded polarized‐light microscopy (PLM) images enable accurate prediction of binding strengths.
Bahar Dadfar, Gözde Kabay, Matthias Franzreb, Kody Whisnant, Nicholas A. Kotov, Joerg Lahann   +5 more
wiley   +1 more source

Degree theory for 4‐dimensional asymptotically conical gradient expanding solitons

Communications on Pure and Applied Mathematics, EarlyView.
Abstract We develop a new degree theory for 4‐dimensional, asymptotically conical gradient expanding solitons. Our theory implies the existence of gradient expanding solitons that are asymptotic to any given cone over S3$S^3$ with non‐negative scalar curvature. We also obtain a similar existence result for cones whose link is diffeomorphic to S3/Γ$S^3/\
Richard H. Bamler, Eric Chen
wiley   +1 more source

Linear and Two‐Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3‐(4‐Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution

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, Jörg Lindner, Stefan Flesch, Luis I. Domenianni, Peter Vöhringer   +4 more
wiley   +1 more source

Scalp‐negative medial temporal interictal epileptic discharges alter large‐scale brain networks: A simultaneous high‐density electroencephalographic and intracranial electroencephalographic study

Epilepsia, EarlyView.
Abstract Objective Interictal epileptiform discharges (IEDs) observed on scalp electroencephalography (EEG) serve as a diagnostic hallmark of epilepsy. However, only a small fraction of IEDs recorded by intracranial EEG (iEEG) are detectable on the scalp; the vast majority remain invisible on scalp recordings.
Nicolas Roehri, Pia De Stefano, Laurent Spinelli, Renaud Marquis, Stanislas Lagarde, Shahan Momjian, Margitta Seeck, Serge Vulliemoz   +7 more
wiley   +1 more source

Noninvasive Disease Diagnostics: The Swiss Contribution Highlights to Breath Analysis Research

Helvetica Chimica Acta, EarlyView.
Breath analysis networks across Switzerland linking health monitoring, clinical applications, population studies, and data‐driven public health decisions. ABSTRACT To celebrate the 125th anniversary of the Swiss Chemical Society, we present a review and perspective to highlight the recent research in breath analysis that has been conducted in ...
Stefan James Swift, Kseniya Dryahina, Patrik Španěl, Flora Kontopidou, Christos Kokkotis, Renato Zenobi, Stamatios Giannoukos   +6 more
wiley   +1 more source

Hydrogen Halide Gas Sensors: Active Materials, Operation Principles, and Emerging Technologies

Interdisciplinary Materials, EarlyView.
This review considers hydrogen halide (HX) gas sensors across functional materials and principles: acoustic, chemical, optical and nanophotonic. The strong acidity and reactivity of HX gases are discussed as constraints for stability and selectivity of these devices.
Xiuzhen Liu, Nikita Tukachev, Kehang Wang, Dmirty Zhirihin, Yaopeng Cheng, Pavel Krasnov, Mingzhao Song, Soslan Khubezhov, Wenping Yin, Emmanuel Stratakis, Sailing He, Andrey L. Rogach, Sergey Makarov   +12 more
wiley   +1 more source

From Quantum Curves to Topological String Partition Functions II. [PDF]

Ann Henri Poincare
Coman I, Longhi P, Teschner J.
europepmc   +1 more source

Diversity, transfer potential, and transcriptional activity of virus‐carried antibiotic resistance genes in global estuaries

iMetaOmics, EarlyView.
Estuaries are vital hotspots for antibiotic resistance genes (ARGs) due to substantial antibiotic pollution. Although viruses have been proposed as key reservoirs and important disseminators of ARGs in environments, their contribution to the estuarine antibiotic resistome remains largely unknown.
Xiao‑Qing Luo, Xiyang Dong, Jia‑Ling Li, Ji‐Cheng Yao, Ziqi Peng, Qi Li, Zi‐Wen Yang, Yang Yuan, Wen‑Jun Li, Pandeng Wang   +9 more
wiley   +1 more source