Imagen de Portada

Automatic Identification of Compounds in Molecular Mixtures from Liquid-Phase Infrared Spectra

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Melle, Yannah J. U., Nguyen, Thanh, Lopez, Jeffrey, Schwalbe-Koda, Daniel
Formato:	Preprint
Publicado:	2026
Materias:	Materials Science Chemical Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Information Entropy is a General-Purpose Collective Variable for Enhanced Sampling
por: Li, Xiangrui, et al.
Publicado: (2026)

Model-free quantification of completeness, uncertainties, and outliers in atomistic machine learning using information theory
por: Schwalbe-Koda, Daniel, et al.
Publicado: (2024)

A Bond-Based Machine Learning Model for Molecular Polarizabilities and A Priori Raman Spectra
por: Sowa, Jakub K., et al.
Publicado: (2024)

Molecular-Resolution Imaging of Ice Crystallized from Liquid Water
por: Du, Jingshan S., et al.
Publicado: (2024)

Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
por: Castro, Jorge, et al.
Publicado: (2025)

Phase and sulfur vacancy engineering in cadmium sulfide for boosting hydrogen production from catalytic plastic waste photoconversion
por: Nguyen, Thanh Tam, et al.
Publicado: (2025)

Sublayers Editing of Covalent MAX Phase for Nanolaminated Early Transition Metal Compounds
por: Li, Ziqian, et al.
Publicado: (2024)

Helium Bubbles in Liquid Lead Lithium Solutions: Pressure Inhomogeneities at Interfaces and Non Ideal Mixture Effects
por: Alvarez-Galera, Edgar, et al.
Publicado: (2026)

High-entropy oxide photocatalysts for green ammonia synthesis from nitrogen fixation in water
por: Nguyen, Thanh Tam, et al.
Publicado: (2025)

A Size-Dependent Ideal Solution Model for Liquid-Solid Phase Equilibria Prediction in Aqueous Organic Solutions
por: Alliston, Spencer P., et al.
Publicado: (2024)

Revealing Nanoscale Molecular Organization in Liquid Crystals via Cryogenic Atom Probe Tomography
por: Meng, Kuan, et al.
Publicado: (2025)

Classically Prepared, Quantumly Evolved: Hybrid Algorithm for Molecular Spectra
por: Santini, Alessandro, et al.
Publicado: (2025)

Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
por: Rein, Valentina, et al.
Publicado: (2023)

Photoreforming of plastic waste into valuable products and hydrogen using a high-entropy oxynitride with distorted atomic-scale structure
por: Hai, Ho Truong Nam, et al.
Publicado: (2024)

Investigating Anharmonicities in Polarization-Orientation Raman Spectra of Acene Crystals with Machine Learning
por: Lazzaroni, Paolo, et al.
Publicado: (2025)

Hydrated Silicate Ionic Liquids: Ionic Liquids for Silicate Material Synthesis
por: Vandenabeele, Dries, et al.
Publicado: (2024)

Universal rapid machine learning models for predicting unconvoluted and convoluted X-ray Absorption Spectra
por: Zhan, Fei, et al.
Publicado: (2026)

Multimer Embedding for Molecular Crystals Utilizing up to Tetramer Interactions
por: List, Alexander, et al.
Publicado: (2025)

Microheterogeneity and Single-Molecule Mixture Science: An Introduction
por: Tang, Yu
Publicado: (2024)

Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
por: O'Neill, Niamh, et al.
Publicado: (2025)

The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces
por: Sahoo, Sushree Jagriti, et al.
Publicado: (2025)

Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
por: Ahmed, Abdelrahman M., et al.
Publicado: (2025)

The Impact of Inter-grain Phases on the Ionic Conductivity of LAGP Solid Electrolyte Prepared by Spark Plasma Sintering
por: Cretu, Sorina, et al.
Publicado: (2022)

Determining the Dielectric Constant of Solid/Liquid Interfaces
por: Dadashi, Somaiyeh, et al.
Publicado: (2024)

SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
por: Saxe, Paul, et al.
Publicado: (2025)

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies
por: Baños-Gutiérrez, J., et al.
Publicado: (2026)

Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet-Triplet Gap
por: Loos, Pierre-François, et al.
Publicado: (2023)

A Computational Study of Organic Molecular Crystals for Photocatalytic Water Splitting
por: Green, James D., et al.
Publicado: (2026)

Coexistence of Two Types of Liquid Structures at Platinum-Water Interfaces
por: Li, Yitong, et al.
Publicado: (2025)

Pressure-Temperature Phase Diagram and $λ$-Transition in Liquid Sulfur
por: Salomoni, Sonia, et al.
Publicado: (2026)

Molecular Modelling of Aqueous Batteries
por: van Hees, Alicia, et al.
Publicado: (2024)

A Relationship between the Molecular Parity-Violation Energy and the Electronic Chirality Measure
por: Aucar, Juan J., et al.
Publicado: (2026)

Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
por: Guo, Ming-Yu, et al.
Publicado: (2025)

Extracting Spectral Diffusion in Two-Dimensional Coherent Spectra via the Projection Slice Theorem
por: Perez, Cesar, et al.
Publicado: (2025)

Mixtures of Ethane with CO$_2$ and Water Simulated in ZSM-22: The Role of Polarity and Hydrogen Bonding
por: Kummali, Mohammed Musthafa, et al.
Publicado: (2024)

Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics
por: Žugec, Ivan, et al.
Publicado: (2025)

Ultrafast Heating Induced Suppression of $d$-band Dominance in the Electronic Excitation Spectrum of Cuprum
por: Moldabekov, Zhandos, et al.
Publicado: (2024)

Efficient Long-Range Machine Learning Force Fields for Liquid and Materials Properties
por: Weber, John L., et al.
Publicado: (2025)

Surface Properties of Ga-Cu Based Liquid-Metal Alloys: Impact of Cu Dilution Topography and Reaction Conditions
por: Hsieh, Tzung-En, et al.
Publicado: (2025)

Proper Orthogonal Descriptors for Multi-element Chemical Systems
por: Nguyen, Ngoc-Cuong
Publicado: (2022)