Short-Range Solvent-Solvent and Ion-Solvent Correlations at Metal-Electrolyte Interfaces: Parameterization and Benchmarking
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | Zhang, Mengke, Huang, Jun |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
Documents similaires
Excess Density as a Descriptor for Electrolyte Solvent Design
par: Kelly, Celia, et autres
Publié: (2024)
par: Kelly, Celia, et autres
Publié: (2024)
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
par: Escalante, Leonardo Coello, et autres
Publié: (2026)
par: Escalante, Leonardo Coello, et autres
Publié: (2026)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
par: Leenhouts, Roel J., et autres
Publié: (2024)
par: Leenhouts, Roel J., et autres
Publié: (2024)
Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware Interface
par: Chai, Ziwei, et autres
Publié: (2024)
par: Chai, Ziwei, et autres
Publié: (2024)
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
par: Zhang, Mengke, et autres
Publié: (2025)
par: Zhang, Mengke, et autres
Publié: (2025)
Solvent distribution effects on quantum chemical calculations with quantum computers
par: Yoshida, Yuichiro, et autres
Publié: (2022)
par: Yoshida, Yuichiro, et autres
Publié: (2022)
Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents
par: Gomez, S., et autres
Publié: (2026)
par: Gomez, S., et autres
Publié: (2026)
Green Synthesis of Polymer Membranes: Green Solvents and Solvent Recovery
par: Dragana Stević, et autres
Publié: (2026)
par: Dragana Stević, et autres
Publié: (2026)
Unveiling the Role of Solvents in DBTTF:HATCN Ternary Cocrystals
par: Valencia, Ana M., et autres
Publié: (2025)
par: Valencia, Ana M., et autres
Publié: (2025)
Solvent-induced memory effects in a model electrolyte
par: Varghese, Sleeba, et autres
Publié: (2026)
par: Varghese, Sleeba, et autres
Publié: (2026)
Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
par: Ayoub, Steven, et autres
Publié: (2025)
par: Ayoub, Steven, et autres
Publié: (2025)
The Illusion of Simplicity: The Dramatic Failure of Koopmans Theorem for Antioxidants in Solvents -- The Ascorbic Acid Paradigm
par: Bâldea, Ioan
Publié: (2026)
par: Bâldea, Ioan
Publié: (2026)
Tracking Electron, Proton, and Solvent Motion in Proton-Coupled Electron Transfer with Ultrafast X-rays
par: Kahraman, Abdullah, et autres
Publié: (2025)
par: Kahraman, Abdullah, et autres
Publié: (2025)
Leveraging Analog Quantum Computing with Neutral Atoms for Solvent Configuration Prediction in Drug Discovery
par: D'Arcangelo, Mauro, et autres
Publié: (2023)
par: D'Arcangelo, Mauro, et autres
Publié: (2023)
Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water
par: He, Lanhai, et autres
Publié: (2022)
par: He, Lanhai, et autres
Publié: (2022)
Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model
par: Airas, Justin, et autres
Publié: (2026)
par: Airas, Justin, et autres
Publié: (2026)
Molecular Dynamics Simulations of Nanoscale Friction on Illite Clay: Effects of Solvent Salt Ions and Electric Double Layer
par: Li, Ge, et autres
Publié: (2025)
par: Li, Ge, et autres
Publié: (2025)
Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
par: Schwetlick, Constantin, et autres
Publié: (2024)
par: Schwetlick, Constantin, et autres
Publié: (2024)
Uncertainty-Informed Screening for Safer Solvents Used in the Synthesis of Perovskite via Language Models
par: Mukherjee, Arpan, et autres
Publié: (2024)
par: Mukherjee, Arpan, et autres
Publié: (2024)
Solvent Selectivity controls Micro- versus Macro-phase Separation in Multiblock Chains
par: Panagiotopoulos, Athanassios Z.
Publié: (2024)
par: Panagiotopoulos, Athanassios Z.
Publié: (2024)
Halogen-Terminated Carbon Atomic Wires by Laser Ablation in Halogenated Organic Solvents: Synthesis and Characterization
par: Marabotti, Pietro, et autres
Publié: (2025)
par: Marabotti, Pietro, et autres
Publié: (2025)
Solvent-cosolvent attraction is sufficient to induce polymer collapse in good solvent mixtures
par: Garg, Hitesh, et autres
Publié: (2024)
par: Garg, Hitesh, et autres
Publié: (2024)
Temperature and Solvent Viscosity Tune the Intermediates During the Collapse of a Polymer
par: Majumder, Suman, et autres
Publié: (2024)
par: Majumder, Suman, et autres
Publié: (2024)
AI-Guided Discovery of Novel Ionic Liquid Solvents for Industrial CO2 Capture
par: Garbelotto, Davide, et autres
Publié: (2026)
par: Garbelotto, Davide, et autres
Publié: (2026)
Theoretical Study of Reactivity Indices and Rough Potential Energy Curves for the Dissociation of 59 Fullerendiols in Gas-Phase and in Aqueous Solution with an Implicit Solvent Model
par: Etindele, Anne Justine, et autres
Publié: (2024)
par: Etindele, Anne Justine, et autres
Publié: (2024)
Operando Ultrafast Damage-free Diffraction-Enhanced X-ray Absorption Spectroscopy for Chemical Reactivity of Polymer in Solvents
par: Peng, Zhengxing, et autres
Publié: (2024)
par: Peng, Zhengxing, et autres
Publié: (2024)
False Metallization in Short-Ranged Machine Learned Interatomic Potentials
par: Parker, Isaac J., et autres
Publié: (2026)
par: Parker, Isaac J., et autres
Publié: (2026)
Theoretical Analysis of Solvent Effect on NAPBr Dye's Two-photon Absorption Ability and Non-Radiative Transition in Lipid Droplets Detection
par: Wang, Hongyang, et autres
Publié: (2024)
par: Wang, Hongyang, et autres
Publié: (2024)
Electric Double Layer at the Metal-Oxide/Electrolyte Interface
par: Knijff, Lisanne, et autres
Publié: (2022)
par: Knijff, Lisanne, et autres
Publié: (2022)
Role of Molecular Structure in Defining the Dynamical Landscape of Deep Eutectic Solvents at Nanoscale
par: Rinesh, T., et autres
Publié: (2025)
par: Rinesh, T., et autres
Publié: (2025)
Solvent screening for the purification of monoterpenoids by countercurrent and centrifugal partition chromatography
par: Sérgio M Vilas‐Boas, et autres
Publié: (2024)
par: Sérgio M Vilas‐Boas, et autres
Publié: (2024)
Dimethyl‐, Diethyl‐, and Propylene Carbonates: An Emerging Class of Green Solvents for Organic Synthesis
par: Gabriela T. Quadros, et autres
Publié: (2026)
par: Gabriela T. Quadros, et autres
Publié: (2026)
Anomalous Long-range Hard-wall Repulsion between Polymers in Solvent Mixtures and Its Implication for Biomolecular Condensates
par: Liu, Luofu, et autres
Publié: (2025)
par: Liu, Luofu, et autres
Publié: (2025)
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
par: Li, Yunrui, et autres
Publié: (2024)
par: Li, Yunrui, et autres
Publié: (2024)
Integrating Experiment with Theory to Determine the Structure of Electrode-Electrolyte Interfaces
par: Bonagiri, Lalith Krishna Samanth, et autres
Publié: (2024)
par: Bonagiri, Lalith Krishna Samanth, et autres
Publié: (2024)
Volatilization of Organic Solvents in Spray Coating and Catalytic Treatment of Exhaust Gas from Oven
par: Kenichiro Inoue
Publié: (2025)
par: Kenichiro Inoue
Publié: (2025)
Aspen‐Based Optimizer for Automatic Selection of Mixed Amine Solvents for CO2 Capture
par: Sahithi Ravuluri, et autres
Publié: (2025)
par: Sahithi Ravuluri, et autres
Publié: (2025)
Production of Fine Crystalline Particles Using Vapor–Aeration Method in Anti‐Solvent Crystallization
par: Shuntaro Amari, et autres
Publié: (2025)
par: Shuntaro Amari, et autres
Publié: (2025)
The Role of Solvent Polarity on the Synthesis of Ibuprofen Molecule: A Density Functional Approach
par: Akash Deep Das, et autres
Publié: (2026)
par: Akash Deep Das, et autres
Publié: (2026)
Impact of Ring‐Closed Ratio on Properties of Benzoxazine via Solvent‐Free Continuous Flow Synthesis
par: Changlu Zhou, et autres
Publié: (2025)
par: Changlu Zhou, et autres
Publié: (2025)
Documents similaires
-
Excess Density as a Descriptor for Electrolyte Solvent Design
par: Kelly, Celia, et autres
Publié: (2024) -
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
par: Escalante, Leonardo Coello, et autres
Publié: (2026) -
Pooling Solvent Mixtures for Solvation Free Energy Predictions
par: Leenhouts, Roel J., et autres
Publié: (2024) -
Functional Analytic Derivation and CP2K Implementation of the SCCS Model Based on the Solvent-Aware Interface
par: Chai, Ziwei, et autres
Publié: (2024) -
Electrochemical Electron Transfer: Key Concepts, Theories, and Parameterization via Atomistic Simulations
par: Zhang, Mengke, et autres
Publié: (2025)