Saved in:
| Main Authors: | Bocus, Massimo, Vanduyfhuys, Louis |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2601.23071 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Rare Event Sampling using Smooth Basin Classification
by: Vandenhaute, Sander, et al.
Published: (2024)
by: Vandenhaute, Sander, et al.
Published: (2024)
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)
by: Spirande, Ekaterina, et al.
Published: (2025)
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024)
by: Duschatko, Blake R., et al.
Published: (2024)
Electrochemical Thermodynamics, Kinetics, and Hysteresis in Ener-gy Materials: Focusing on the Solid Side
by: Malaie, Keyvan
Published: (2025)
by: Malaie, Keyvan
Published: (2025)
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
by: Saldana-Robles, Adriana, et al.
Published: (2024)
by: Saldana-Robles, Adriana, et al.
Published: (2024)
Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide
by: Medaparambath, Muralika, et al.
Published: (2026)
by: Medaparambath, Muralika, et al.
Published: (2026)
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
by: Moldabekov, Zhandos A., et al.
Published: (2024)
by: Moldabekov, Zhandos A., et al.
Published: (2024)
Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation
by: Han, Bin, et al.
Published: (2024)
by: Han, Bin, et al.
Published: (2024)
Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces
by: Xie, Qingguang, et al.
Published: (2026)
by: Xie, Qingguang, et al.
Published: (2026)
Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
by: Manoj, Uday Sankar, et al.
Published: (2026)
by: Manoj, Uday Sankar, et al.
Published: (2026)
Thermodynamic Properties of Diatomic Molecules from the Frost-Musulin Potential
by: Parsanasab, Mohammadjavad, et al.
Published: (2026)
by: Parsanasab, Mohammadjavad, et al.
Published: (2026)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
by: Abraham, Ethan, et al.
Published: (2025)
by: Abraham, Ethan, et al.
Published: (2025)
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
by: Lagardère, Louis, et al.
Published: (2023)
by: Lagardère, Louis, et al.
Published: (2023)
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
by: Espejo, Nuria H., et al.
Published: (2026)
by: Espejo, Nuria H., et al.
Published: (2026)
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
by: Bjørgve, Magnar, et al.
Published: (2024)
by: Bjørgve, Magnar, et al.
Published: (2024)
Kinetic and Thermodynamic Descriptions of Open Systems of Complex Chemical Reactions with Multiple Scales
by: Hong, Liu, et al.
Published: (2025)
by: Hong, Liu, et al.
Published: (2025)
\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)
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
by: Ansari, Narjes, et al.
Published: (2025)
by: Ansari, Narjes, et al.
Published: (2025)
MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
by: Lee, Siwoo, et al.
Published: (2025)
by: Lee, Siwoo, et al.
Published: (2025)
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory
by: Eitelhuber, Larissa Sophie, et al.
Published: (2024)
by: Eitelhuber, Larissa Sophie, 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)
Generalized Path Reweighting and History-Dependent Free Energies
by: van Erp, Titus S., et al.
Published: (2026)
by: van Erp, Titus S., et al.
Published: (2026)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
by: Leenhouts, Roel J., et al.
Published: (2024)
by: Leenhouts, Roel J., et al.
Published: (2024)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
by: Panchagnula, K., et al.
Published: (2024)
by: Panchagnula, K., et al.
Published: (2024)
Quantum-Centric Alchemical Free Energy Calculations
by: Bazayeva, Milana, et al.
Published: (2025)
by: Bazayeva, Milana, et al.
Published: (2025)
Quantification of Nuclear Coordinate Activation on Polaritonic Potential Energy Surfaces
by: Alam, Shahzad, et al.
Published: (2025)
by: Alam, Shahzad, et al.
Published: (2025)
Characterization of the Surface Charge Property and Porosity of Track-etched Polymer Membranes
by: Zhuang, Jiakun, et al.
Published: (2024)
by: Zhuang, Jiakun, et al.
Published: (2024)
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
by: Schattenberg, Caspar J., et al.
Published: (2023)
by: Schattenberg, Caspar J., et al.
Published: (2023)
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
by: Krondorfer, Johannes K., et al.
Published: (2025)
by: Krondorfer, Johannes K., et al.
Published: (2025)
QC Lab: A Python Package for Quantum-Classical Dynamics
by: Krotz, Alex, et al.
Published: (2025)
by: Krotz, Alex, et al.
Published: (2025)
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
by: Blazquez, S., et al.
Published: (2024)
by: Blazquez, S., et al.
Published: (2024)
GMTHRASHpy: Forward Convolutions of Crossed Molecular Beams Experiments in Python
by: Fujioka, Kazuumi, et al.
Published: (2025)
by: Fujioka, Kazuumi, et al.
Published: (2025)
${\it Asparagus}$: A Toolkit for Autonomous, User-Guided Construction of Machine-Learned Potential Energy Surfaces
by: Töpfer, Kai, et al.
Published: (2024)
by: Töpfer, Kai, et al.
Published: (2024)
Geometric Phase Effect in Thermodynamic Properties and in the Imaginary-Time Multi-Electronic-State Path Integral Formulation
by: Zhai, Yu, et al.
Published: (2026)
by: Zhai, Yu, et al.
Published: (2026)
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
by: Hilfiker, Mathias, et al.
Published: (2025)
by: Hilfiker, Mathias, et al.
Published: (2025)
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids
by: De Witte, Karel L. K., et al.
Published: (2026)
by: De Witte, Karel L. K., et al.
Published: (2026)
Thermodynamic principles of emerging cryopreservation technologies
by: Powell-Palm, Matthew J., et al.
Published: (2026)
by: Powell-Palm, Matthew J., et al.
Published: (2026)
Thermodynamics of mixtures containing aromatic nitriles
by: González, Juan Antonio, et al.
Published: (2024)
by: González, Juan Antonio, et al.
Published: (2024)
Universal Foundations of Thermodynamics: Entropy and Energy Beyond Equilibrium and Without Extensivity
by: Beretta, Gian Paolo
Published: (2026)
by: Beretta, Gian Paolo
Published: (2026)
Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
by: Yang, Yafan, et al.
Published: (2024)
by: Yang, Yafan, et al.
Published: (2024)
Similar Items
-
Rare Event Sampling using Smooth Basin Classification
by: Vandenhaute, Sander, et al.
Published: (2024) -
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025) -
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
by: Duschatko, Blake R., et al.
Published: (2024) -
Electrochemical Thermodynamics, Kinetics, and Hysteresis in Ener-gy Materials: Focusing on the Solid Side
by: Malaie, Keyvan
Published: (2025) -
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
by: Saldana-Robles, Adriana, et al.
Published: (2024)