ThermoLIB -- A Python Library for Constructing and Post-Processing Free Energy Surfaces to Extract Thermodynamic and Kinetic Properties
Fuente:
arXiv
Guardado en:
| Autores principales: | Bocus, Massimo, Vanduyfhuys, Louis |
|---|---|
| Formato: | Preprint |
| Publicado: |
2026
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Rare Event Sampling using Smooth Basin Classification
por: Vandenhaute, Sander, et al.
Publicado: (2024)
por: Vandenhaute, Sander, et al.
Publicado: (2024)
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
por: Spirande, Ekaterina, et al.
Publicado: (2025)
por: Spirande, Ekaterina, et al.
Publicado: (2025)
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
por: Duschatko, Blake R., et al.
Publicado: (2024)
por: Duschatko, Blake R., et al.
Publicado: (2024)
Electrochemical Thermodynamics, Kinetics, and Hysteresis in Ener-gy Materials: Focusing on the Solid Side
por: Malaie, Keyvan
Publicado: (2025)
por: Malaie, Keyvan
Publicado: (2025)
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)
Collective Variable-Guided Engineering of the Free-Energy Surface of a Small Peptide
por: Medaparambath, Muralika, et al.
Publicado: (2026)
por: Medaparambath, Muralika, et al.
Publicado: (2026)
Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
por: Moldabekov, Zhandos A., et al.
Publicado: (2024)
por: Moldabekov, Zhandos A., et al.
Publicado: (2024)
Refining Potential Energy Surface through Dynamical Properties via Differentiable Molecular Simulation
por: Han, Bin, et al.
Publicado: (2024)
por: Han, Bin, et al.
Publicado: (2024)
Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
por: Manoj, Uday Sankar, et al.
Publicado: (2026)
por: Manoj, Uday Sankar, et al.
Publicado: (2026)
Thermodynamic Properties of Diatomic Molecules from the Frost-Musulin Potential
por: Parsanasab, Mohammadjavad, et al.
Publicado: (2026)
por: Parsanasab, Mohammadjavad, et al.
Publicado: (2026)
Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces
por: Xie, Qingguang, et al.
Publicado: (2026)
por: Xie, Qingguang, et al.
Publicado: (2026)
Lambda-ABF: Simplified, Portable, Accurate and Cost-effective Alchemical Free Energy Computations
por: Lagardère, Louis, et al.
Publicado: (2023)
por: Lagardère, Louis, et al.
Publicado: (2023)
Thermodynamic Descriptors from Molecular Dynamics as Machine Learning Features for Extrapolable Property Prediction
por: Espejo, Nuria H., et al.
Publicado: (2026)
por: Espejo, Nuria H., et al.
Publicado: (2026)
Ab Initio Free Energy Surfaces for Coupled Ion-Electron Transfer
por: Abraham, Ethan, et al.
Publicado: (2025)
por: Abraham, Ethan, et al.
Publicado: (2025)
VAMPyR -- A High-Level Python Library for Mathematical Operations in a Multiwavelets Representation
por: Bjørgve, Magnar, et al.
Publicado: (2024)
por: Bjørgve, Magnar, et al.
Publicado: (2024)
\textit{Ab Initio} Adiabatic Potential Energy Surfaces and Non-adiabatic Couplings for O$_3$: Construction of Four State Diabatic Hamiltonian
por: Guchait, Avik, et al.
Publicado: (2026)
por: Guchait, Avik, et al.
Publicado: (2026)
Kinetic and Thermodynamic Descriptions of Open Systems of Complex Chemical Reactions with Multiple Scales
por: Hong, Liu, et al.
Publicado: (2025)
por: Hong, Liu, et al.
Publicado: (2025)
Developing Orbital-Dependent Corrections for the Non-Additive Kinetic Energy in Subsystem Density Functional Theory
por: Eitelhuber, Larissa Sophie, et al.
Publicado: (2024)
por: Eitelhuber, Larissa Sophie, et al.
Publicado: (2024)
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations
por: Ansari, Narjes, et al.
Publicado: (2025)
por: Ansari, Narjes, et al.
Publicado: (2025)
MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
por: Lee, Siwoo, et al.
Publicado: (2025)
por: Lee, Siwoo, et al.
Publicado: (2025)
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF Solutions
por: Lehmann, Louis, et al.
Publicado: (2026)
por: Lehmann, Louis, et al.
Publicado: (2026)
Generalized Path Reweighting and History-Dependent Free Energies
por: van Erp, Titus S., et al.
Publicado: (2026)
por: van Erp, Titus S., et al.
Publicado: (2026)
Translational eigenstates of He@C$_{60}$ from four-dimensional \textit{ab initio} Potential Energy Surfaces interpolated using Gaussian Process Regression
por: Panchagnula, K., et al.
Publicado: (2024)
por: Panchagnula, K., et al.
Publicado: (2024)
Pooling Solvent Mixtures for Solvation Free Energy Predictions
por: Leenhouts, Roel J., et al.
Publicado: (2024)
por: Leenhouts, Roel J., et al.
Publicado: (2024)
Quantification of Nuclear Coordinate Activation on Polaritonic Potential Energy Surfaces
por: Alam, Shahzad, et al.
Publicado: (2025)
por: Alam, Shahzad, et al.
Publicado: (2025)
Characterization of the Surface Charge Property and Porosity of Track-etched Polymer Membranes
por: Zhuang, Jiakun, et al.
Publicado: (2024)
por: Zhuang, Jiakun, et al.
Publicado: (2024)
Quantum-Centric Alchemical Free Energy Calculations
por: Bazayeva, Milana, et al.
Publicado: (2025)
por: Bazayeva, Milana, et al.
Publicado: (2025)
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One Property
por: Blazquez, S., et al.
Publicado: (2024)
por: Blazquez, S., et al.
Publicado: (2024)
Revisiting Gauge-Independent Kinetic Energy Densities in Meta-GGAs and Local Hybrid Calculations of Magnetizabilities
por: Schattenberg, Caspar J., et al.
Publicado: (2023)
por: Schattenberg, Caspar J., et al.
Publicado: (2023)
QC Lab: A Python Package for Quantum-Classical Dynamics
por: Krotz, Alex, et al.
Publicado: (2025)
por: Krotz, Alex, et al.
Publicado: (2025)
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
por: Hilfiker, Mathias, et al.
Publicado: (2025)
por: Hilfiker, Mathias, et al.
Publicado: (2025)
GMTHRASHpy: Forward Convolutions of Crossed Molecular Beams Experiments in Python
por: Fujioka, Kazuumi, et al.
Publicado: (2025)
por: Fujioka, Kazuumi, et al.
Publicado: (2025)
Symmetry- and Gradient-enhanced Gaussian Process Regression for the Active Learning of Potential Energy Surfaces in Porous Materials
por: Krondorfer, Johannes K., et al.
Publicado: (2025)
por: Krondorfer, Johannes K., et al.
Publicado: (2025)
Estimating Fluid-solid Interfacial Free Energies for Wettabilities: A Review of Molecular Simulation Methods
por: Yang, Yafan, et al.
Publicado: (2024)
por: Yang, Yafan, et al.
Publicado: (2024)
Thermodynamic principles of emerging cryopreservation technologies
por: Powell-Palm, Matthew J., et al.
Publicado: (2026)
por: Powell-Palm, Matthew J., et al.
Publicado: (2026)
Thermodynamics of mixtures containing aromatic nitriles
por: González, Juan Antonio, et al.
Publicado: (2024)
por: González, Juan Antonio, et al.
Publicado: (2024)
A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir Computing
por: Chen, Yueqi, et al.
Publicado: (2025)
por: Chen, Yueqi, et al.
Publicado: (2025)
Thermodynamic Interpolation: A generative approach to molecular thermodynamics and kinetics
por: Moqvist, Selma, et al.
Publicado: (2024)
por: Moqvist, Selma, et al.
Publicado: (2024)
Assessing PIP and sGDML Potential Energy Surfaces for H3O2-
por: Pandey, Priyanka, et al.
Publicado: (2024)
por: Pandey, Priyanka, et al.
Publicado: (2024)
A Simple and Efficient Equivariant Message Passing Neural Network Model for Non-Local Potential Energy Surface
por: Wu, Yibin, et al.
Publicado: (2024)
por: Wu, Yibin, et al.
Publicado: (2024)
Ejemplares similares
-
Rare Event Sampling using Smooth Basin Classification
por: Vandenhaute, Sander, et al.
Publicado: (2024) -
Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
por: Spirande, Ekaterina, et al.
Publicado: (2025) -
Thermodynamically Informed Multimodal Learning of High-Dimensional Free Energy Models in Molecular Coarse Graining
por: Duschatko, Blake R., et al.
Publicado: (2024) -
Electrochemical Thermodynamics, Kinetics, and Hysteresis in Ener-gy Materials: Focusing on the Solid Side
por: Malaie, Keyvan
Publicado: (2025) -
Model for Predicting Adsorption Isotherms and the Kinetics of Adsorption via Steepest-Entropy-Ascent Quantum Thermodynamics
por: Saldana-Robles, Adriana, et al.
Publicado: (2024)