Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
Fuente:
arXiv
Saved in:
| Main Authors: | Becker, Maximilian R., Cruz, Ruben, Ataka, Kenichi, Heberle, Joachim, Netz, Roland R. |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Evaluating aliphatic CF, CF2 and CF3 groups as vibrational Stark effect reporters
by: Cruz, Ruben, et al.
Published: (2024)
by: Cruz, Ruben, et al.
Published: (2024)
Sub-Nanometer Interfacial Hydrodynamics: The Interplay of Interfacial Viscosity and Surface Friction
by: Carlson, Shane R., et al.
Published: (2025)
by: Carlson, Shane R., et al.
Published: (2025)
Nanoscopic Interfacial Hydrogel Viscoelasticity Revealed from Comparison of Macroscopic and Microscopic Rheology
by: Schmidt, Robert F., et al.
Published: (2023)
by: Schmidt, Robert F., et al.
Published: (2023)
Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024)
by: Mannouch, Jonathan R., et al.
Published: (2024)
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
by: Huang, Zigeng, et al.
Published: (2024)
by: Huang, Zigeng, et al.
Published: (2024)
The Importance of Layer-Dependent Molecular Twisting for the Structural Anisotropy of Interfacial Water
by: Fellows, Alexander P., et al.
Published: (2025)
by: Fellows, Alexander P., et al.
Published: (2025)
Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the Heptazine$\cdots$H$_2$O Complex
by: Pios, Sebastian V., et al.
Published: (2026)
by: Pios, Sebastian V., et al.
Published: (2026)
Scalable Ab Initio Electronic Structure Methods with Near Chemical Accuracy for Main Group Chemistry
by: Wei, Yujing, et al.
Published: (2024)
by: Wei, Yujing, et al.
Published: (2024)
On Boltzmann Averaging in Ab Initio Thermodynamics
by: Heenen, Hendrik H., et al.
Published: (2025)
by: Heenen, Hendrik H., et al.
Published: (2025)
How Thick is the Air-Water Interface? -- A Direct Experimental Measurement of the Decay Length of the Interfacial Structural Anisotropy
by: Fellows, Alexander P., et al.
Published: (2024)
by: Fellows, Alexander P., et al.
Published: (2024)
Liquid–Liquid Equilibrium with Ab Initio Molecular Dynamics Simulation and NRTL Parameter Estimation
by: Su Yeong Jeong, et al.
Published: (2024)
by: Su Yeong Jeong, et al.
Published: (2024)
Beyond the Electric Dipole Approximation: Electric and Magnetic Multipole Contributions Reveal Biaxial Water Structure from SFG Spectra at the Air-Water Interface
by: Lehmann, Louis, et al.
Published: (2025)
by: Lehmann, Louis, et al.
Published: (2025)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
by: Abraham, Ethan, et al.
Published: (2025)
by: Abraham, Ethan, et al.
Published: (2025)
Locating Ab Initio Transition States via Approximate Geodesics on Machine Learned Potential Energy Surfaces
by: Hait, Diptarka, et al.
Published: (2025)
by: Hait, Diptarka, et al.
Published: (2025)
Ab Initio Mechanisms and Design Principles for Photodesorption from TiO${}_2$
by: Altman, Aaron R., et al.
Published: (2025)
by: Altman, Aaron R., et al.
Published: (2025)
Practical Phase-Space Electronic Hamiltonians for Ab Initio Dynamics
by: Tao, Zhen, et al.
Published: (2024)
by: Tao, Zhen, et al.
Published: (2024)
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF Solutions
by: Lehmann, Louis, et al.
Published: (2026)
by: Lehmann, Louis, et al.
Published: (2026)
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
by: Hait, Diptarka, et al.
Published: (2024)
by: Hait, Diptarka, et al.
Published: (2024)
Ab Initio Random Matrix Theory of Molecular Electronic Structure
by: Tao, Zhen, et al.
Published: (2026)
by: Tao, Zhen, et al.
Published: (2026)
Ab Initio Melting Properties of Water and Ice from Machine Learning Potentials
by: Li, Yifan, et al.
Published: (2025)
by: Li, Yifan, et al.
Published: (2025)
Total Angular Momentum Conservation in Ab Initio Born-Oppenheimer Molecular Dynamics
by: Bian, Xuezhi, et al.
Published: (2023)
by: Bian, Xuezhi, et al.
Published: (2023)
Ab Initio Conformational Analysis of $α$/$β$-D-Xylopyranose at Pyrolysis Conditions
by: Ballotta, Bernardo, et al.
Published: (2024)
by: Ballotta, Bernardo, et al.
Published: (2024)
Ab Initio Calculations of the Static and Dynamic Polarizability of BaOH
by: Prinsen, E. H., et al.
Published: (2025)
by: Prinsen, E. H., et al.
Published: (2025)
The New Resonating Valence Bond Method for Ab-Initio Electronic Simulations
by: Sorella, Sandro, et al.
Published: (2013)
by: Sorella, Sandro, et al.
Published: (2013)
Polyurethane-Inspired CO2 Chemisorbent: Ab Initio Reaction Profiles
by: Chaban, Vitaly V.
Published: (2025)
by: Chaban, Vitaly V.
Published: (2025)
Explaining Principles of Tip-Enhanced Raman Images with Ab Initio Modeling
by: Brezina, Krystof, et al.
Published: (2025)
by: Brezina, Krystof, et al.
Published: (2025)
Enabling AI Deep Potentials for Ab Initio-quality Molecular Dynamics Simulations in GROMACS
by: Hu, Andong, et al.
Published: (2026)
by: Hu, Andong, et al.
Published: (2026)
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
by: Liang, Qiujiang, et al.
Published: (2024)
by: Liang, Qiujiang, et al.
Published: (2024)
Electrode Potential Dependent Differential Capacitance in Electrocatalysis: a Novel, Ab Initio Computational Approach
by: Guba, Márton, et al.
Published: (2025)
by: Guba, Márton, et al.
Published: (2025)
Ab Initio Characterization of C2H4N2 Isomers: Structures, electronic energies, spectroscopic parameters and formation pathways
by: Godwin, Oko Emmanuel, et al.
Published: (2026)
by: Godwin, Oko Emmanuel, et al.
Published: (2026)
Can G4-like Composite Ab Initio Methods Accurately Predict Vibrational Harmonic Frequencies?
by: Semdalas, Emmanouil, et al.
Published: (2023)
by: Semdalas, Emmanouil, et al.
Published: (2023)
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
by: Zhang, Xing, et al.
Published: (2024)
by: Zhang, Xing, et al.
Published: (2024)
Ab Initio Molecular Dynamics calculations on NO oxidation over oxygen functionalized Highly Oriented Pyrolytic Graphite
by: Angulo, Gilberto A. Alou, et al.
Published: (2024)
by: Angulo, Gilberto A. Alou, et al.
Published: (2024)
Rapid state-recrossing kinetics in non-Markovian systems
by: Zhou, Qingyuan, et al.
Published: (2024)
by: Zhou, Qingyuan, et al.
Published: (2024)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
by: Guchait, Avik, et al.
Published: (2026)
by: Guchait, Avik, et al.
Published: (2026)
A Scalable Translationally Invariant Variational Theory of Ab Initio Polarons
by: Baumgarten, Moritz K. A., et al.
Published: (2026)
by: Baumgarten, Moritz K. A., et al.
Published: (2026)
Hydroxide Mobility in Aqueous Systems: Ab Initio Accuracy with Millisecond Timescales
by: Hänseroth, Jonas, et al.
Published: (2025)
by: Hänseroth, Jonas, et al.
Published: (2025)
A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
by: Akanda, Md Rakibul Karim, et al.
Published: (2026)
by: Akanda, Md Rakibul Karim, et al.
Published: (2026)
Water cavitation results from the kinetic competition of bulk, surface and surface-defect nucleation events
by: Loche, Philip, et al.
Published: (2024)
by: Loche, Philip, et al.
Published: (2024)
The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
by: Kiefer, Henrik, et al.
Published: (2025)
by: Kiefer, Henrik, et al.
Published: (2025)
Similar Items
-
Evaluating aliphatic CF, CF2 and CF3 groups as vibrational Stark effect reporters
by: Cruz, Ruben, et al.
Published: (2024) -
Sub-Nanometer Interfacial Hydrodynamics: The Interplay of Interfacial Viscosity and Surface Friction
by: Carlson, Shane R., et al.
Published: (2025) -
Nanoscopic Interfacial Hydrogel Viscoelasticity Revealed from Comparison of Macroscopic and Microscopic Rheology
by: Schmidt, Robert F., et al.
Published: (2023) -
Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024) -
Advancing Surface Chemistry with Large-Scale Ab-Initio Quantum Many-Body Simulations
by: Huang, Zigeng, et al.
Published: (2024)