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Peak2Patch: High-Fidelity Functional Group Identification Through Attention-based Fusion of Infrared and Mass Spectra
Today by
Philip Jacobson
and
others
Theoretical and Computational Chemistry
,
Analytical Chemistry
Are Hemilabile Metal−Organic Frameworks Overlooked as Promising Water-Stable Adsorbents? Elucidating Their Physical and Hydrolytic Properties Using Machine-Learned Potentials
Today by
Yifei Yue
and
others
at
National University of Singapore
Materials Chemistry
Borylation of Simple Arenes Enabled by π-Coordination
Today by
Yuichiro Mutoh
and
others
at
RIKEN
Organic Chemistry
,
Organometallic Chemistry
Including physics-informed atomization constraints in neural networks for reactive chemistry
Today by
Shuhao Zhang
and
others
at
LANL
Theoretical and Computational Chemistry
,
Physical Chemistry
Bayesian Illumination: Inference and Quality-Diversity Accelerate Generative Molecular Models
Today by
Jonas Verhellen
at
University of Oslo
Theoretical and Computational Chemistry
,
Biological and Medicinal Chemistry
Improving ADME Prediction with Multitask Graph Neural Networks and Assessing Explainability in Lead Optimization
Today by
Shoma Ito
and
others
at
Kyoto University
Biological and Medicinal Chemistry
,
Bioinformatics and Computational Biology
Molecular Modifications of Crystalline Poly(triazine imide) for Advancing its Structure-Property Relationships in Light-Driven Catalysis
Today by
Scott Mcguigan
and
others
at
Baylor University
Inorganic Chemistry
,
Catalysis
Versatile Cell Design for Molten Fluoride Salt Spectroscopy: Investigating Metal-Ion Speciation in High-Temperature eutectic LiF-NaF-KF
Today by
Garrett Lecroy
and
others
Inorganic Chemistry
,
Coordination Chemistry
Bipyridine-Functionalized Cd(II) Coordination Frameworks Based on Robust Cyclophosphazenes: Structural Engineering toward Enhanced Photocatalytic Activity
Today by
Elif Özcan
and
Yunus Zorlu
Inorganic Chemistry
,
Coordination Chemistry
Cooperative Enhancement of Redox Catalysis by a Binucleated Divanadium Complex for Sustainable Oxidation
Today by
Simran Simran
and
others
at
University of Houston
Inorganic Chemistry
,
Catalysis
Homolytic fracture of inorganic crystalline materials enhances the mechanochemical degradation of polypropylene
Today by
Adrian Hergesell
and
others
at
Utrecht University
Inorganic Chemistry
,
Polymer Science
Explaining Blood-Brain Barrier Permeability by Synergistic Effect on Molecular Substructures
Today by
Hyeok Jae Lee
and
others
Theoretical and Computational Chemistry
,
Machine Learning
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy
Today by
Sudarshan Behera
and
others
Theoretical and Computational Chemistry
,
Computational Chemistry and Modeling
Fractionation of Lignin with Aqueous Organic Solvents: A Step Closer to Sustainable Wood Biorefinery
Today by
Henry Vider
and
others
Theoretical and Computational Chemistry
,
Organic Chemistry
Capturing Excited State Proton Transfer Dynamics with Reactive Machine Learning Potentials
Today by
Umberto Raucci
Theoretical and Computational Chemistry
,
Physical Chemistry
Competition Between Photoswitching and Fluorescence in Hemiindigos and Hemithioindigos
Today by
Arturo Llamosí Fornés
and
others
Physical Chemistry
,
Organic Chemistry
Metallaaromaticity Reimagined: Metallaaromatic Cobalt Macrocycles Through Metal-Ligand Coordination Chemistry
Today by
Sakthi Raje
and
others
Theoretical and Computational Chemistry
,
Organic Chemistry
Recoverable Aggregate-Rich Liquefied Gas Electrolytes for Enabling High-Voltage Lithium Metal Batteries
Today by
Ganesh Raghavendran
and
others
at
UC San Diego
Energy
,
Energy Storage
Evaluating the impact of simulated microgravity of a Random Positioning Machine on the stability of emulsions applying scaling analysis via dimensionless numbers
Yesterday by
Svenja Schmidt
and
others
at
University of Nottingham
Physical Chemistry
,
Materials Science
Methyl Radical Addition Reactions to C=X Double Bonds
Yesterday by
Yuman Hordijk
and
others
at
Vrije Universiteit Amsterdam
Organic Chemistry
,
Organic Synthesis and Reactions
Energetic origins of the hydrogen-bond redshift: IQA partitioning of normal modes force constants
Yesterday by
Leonardo José Duarte
and
others
at
University of São Paulo
Theoretical and Computational Chemistry
Upgradation of PET-derived 1,4-benzenedimethanol to make high-value alcohols
Yesterday by
Chandrika Ghosh
and
others
at
University of St Andrews
Catalysis
,
Organometallic Chemistry
Generative machine learning approaches to optimization
Yesterday by
Victor Alves
and
John Kitchin
at
Carnegie Mellon University
Chemical Engineering and Industrial Chemistry
,
Process Control
qNMR fluorine pollution analysis: perspectives on PFAS exposure characterisation using 19F NMR
Yesterday by
Anne Briot-Dietsch
and
others
Analytical Chemistry
,
Earth, Space, and Environmental Chemistry
From short-sighted to far-sighted: A comparative study of recursive machine learning approaches for open quantum systems
Yesterday by
Arif Ullah
at
Anhui University
Theoretical and Computational Chemistry
,
Physical Chemistry
Theoretical Insights into the Racemization Kinetics of Helical Foldamers: Extended Chain Inhibits Propagation of Helical Reversal from One End to Another
Yesterday by
Nozomu Suzuki
and
others
at
Kobe University
Physical Chemistry
,
Organic Chemistry
Nutritional value of Chlorella vulgaris : Implication of color
Yesterday by
Binelli Baptiste
and
others
Agriculture and Food Chemistry
,
Food
KGG: Knowledge-Guided Graph Self-Supervised Learning to Enhance Molecular Property Predictions
Yesterday by
Van-Thinh To
and
others
Theoretical and Computational Chemistry
Tuning the Adsorption Properties for Selective Capture of Perfluorinated Compounds Using Multivariate Metal-Organic Frameworks
Yesterday by
Per Reichert
and
others
at
Technical University of Denmark
Inorganic Chemistry
,
Chemical Engineering and Industrial Chemistry
All-atom Picture of Cucurbituril Detoxification Coordination
Yesterday by
Xiaohui Wang
and
others
Theoretical and Computational Chemistry
,
Biological and Medicinal Chemistry
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