Image de couverture de livre

Development of an Optimized Parameter Set for Monovalent Ions in the Reference Interaction Site Model of Solvation

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Carvalho, Felipe Silva, McMahon, Alexander, Case, David A., Luchko, Tyler
Format:	Preprint
Publié:	2025
Sujets:	Chemical Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Automated Workflow for Absolute Binding Free Energy Calculations with Implicit Solvent and Double Decoupling
par: Ayoub, Steven, et autres
Publié: (2025)

Solv-eze: Automated Placement of Explicit Water Molecules Using 3D-RISM
par: Carvalho, Felipe Silva, et autres
Publié: (2026)

Binary Level Set Method for Variational Implicit Solvation Model
par: Zhang, Zirui, et autres
Publié: (2021)

The Joint Solvation Interaction
par: Hassanali, Ali, et autres
Publié: (2024)

Machine-Learned Potentials for Solvation Modeling
par: Banchode, Roopshree, et autres
Publié: (2025)

Completely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions
par: Heindel, J. P., et autres
Publié: (2024)

Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular Dynamics
par: Yu, Junting, et autres
Publié: (2026)

A Machine Learning Model for the Chemistry of a Solvated Electron
par: Gao, Ruiqi, et autres
Publié: (2025)

Investigating the Electrochemical Double Layer with Quantum-Chemical Simulations and Implicit Solvation Models
par: Mangiameli, Alessandro, et autres
Publié: (2026)

Pooling Solvent Mixtures for Solvation Free Energy Predictions
par: Leenhouts, Roel J., et autres
Publié: (2024)

Solvation effects on halides core spectra with Multilevel Real-Time quantum embedding
par: B., Jessica A. Martinez, et autres
Publié: (2024)

Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential
par: Kumar, Nitesh, et autres
Publié: (2026)

Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
par: Schaltz, Kasper F., et autres
Publié: (2026)

Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
par: Chen, Xin, et autres
Publié: (2024)

Many-Body Basis Set Amelioration Method for Incremental Full Configuration Interaction
par: Hatch, Jeffrey P, et autres
Publié: (2024)

The Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson Solver
par: Chai, Ziwei, et autres
Publié: (2025)

Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational Electrochemistry
par: Ni, Anton Z., et autres
Publié: (2025)

Predicting Spectroscopic Properties of Solvated Nile Red with Automated Workflows for Machine Learned Interatomic Potentials
par: Eller, Jacob, et autres
Publié: (2025)

On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
par: Ireland, Robbie T., et autres
Publié: (2024)

Error Control and Automatic Detection of Reference Active Spaces in Many-Body Expanded Full Configuration Interaction
par: Greiner, Jonas, et autres
Publié: (2024)

All-atomistic Transferable Neural Potentials for Protein Solvation
par: Dey, Rishabh, et autres
Publié: (2026)

Modeling the Influence of Solvation on the Electrochemical Double Layer of Salt / Solvent Mixtures
par: Schwetlick, Constantin, et autres
Publié: (2024)

Efficient and Robust Parameter Optimization of the Unitary Coupled-Cluster Ansatz
par: Li, Weitang, et autres
Publié: (2024)

Tensor-SqRA: Modeling the Transition Rates of Interacting Molecular Systems in terms of Potential Energies
par: Sikorski, Alexander, et autres
Publié: (2023)

Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
par: Levi, Gianluca, et autres
Publié: (2025)

Nuclear-Electronic Orbital Multireference Configuration Interaction for Ground and Excited Vibronic States and Fundamental Insights into Multicomponent Basis Sets
par: Malbon, Christopher L., et autres
Publié: (2025)

Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in Water
par: Zhao, Renjie, et autres
Publié: (2025)

Developing a Machine-Learning Interatomic Potential for Non-Covalent Interactions in Proteins
par: Zeng, Lejia, et autres
Publié: (2026)

Chemical Space of Molecular Nanomotors: Optimizing Photochemical Properties for One- and Two-photon Applications
par: Mielke, Alexander, et autres
Publié: (2025)

Computational Study of Li+ Solvation Structures in Fluorinated Ether, Non-Fluorinated Ether, and Organic Carbonate-Based Electrolytes at Low and High Salt Concentrations
par: Hasan, Rumana, et autres
Publié: (2025)

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
par: Abidin, Azim Fitri Zainul, et autres
Publié: (2024)

Silicon Nanowires as Anodes for Lithium-Ion Batteries: Full Cell Modeling
par: Kilchert, Franziska, et autres
Publié: (2024)

Optimal-Reference Excited State Methods: Static Correlation at Polynomial Cost with Single-Reference Coupled-Cluster Approaches
par: Bintrim, Sylvia J., et autres
Publié: (2025)

Ion Trap Geometry
par: Krylov, Evgeny V
Publié: (2025)

Reducing the time-step errors in diffusion Monte Carlo
par: Anderson, Tyler A., et autres
Publié: (2023)

The V30 Benchmark Set for Anharmonic Vibrational Frequencies of Molecular Dimers
par: Hoja, Johannes, et autres
Publié: (2022)

Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
par: Wang, Zhenyu, et autres
Publié: (2025)

Solvated electrons in polar liquids as epsilon-near-zero materials tunable in the terahertz frequency range
par: Runge, Matthias, et autres
Publié: (2025)

Controlling Effective Hamiltonians: Broadband Pulsed Dynamic Nuclear Polarization by Constrained Random Walk and Non-linear Optimization
par: Nielsen, Anders B., et autres
Publié: (2025)

Enhancing the Accuracy of XPS Calculations: Exploring Hybrid Basis Set Schemes for CVS-EOMIP-CCSD Calculations
par: Delgado, Alexis A. A., et autres
Publié: (2024)