Cover Image

Bayesian umbrella quadrature accelerates free-energy calculations across diverse molecular systems and processes

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kempkes, Eline K., Ortíz, Alberto Pérez de Alba
Format:	Preprint
Published:	2026
Subjects:	Statistical Mechanics Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Variational time reversal for free energy estimation in nonequilibrium steady states
by: Rosa-Raíces, Jorge L., et al.
Published: (2024)

Structure-resolved free energy estimation of the 38-atom Lennard Jones cluster via population annealing
by: Kowaguchi, Akie, et al.
Published: (2026)

Nonadiabatic force matching for alchemical free-energy estimation
by: Rosa-Raíces, Jorge L., et al.
Published: (2025)

Thermodynamic potentials from a probabilistic view on the system-environment interaction energy
by: Rahbar, Mohammad, et al.
Published: (2025)

Approximate calculation of multidimensional first passage times
by: Lutsko, James F.
Published: (2025)

Stepping up enhanced rate calculations with EATR-flooding
by: Mazzaferro, Nicodemo, et al.
Published: (2026)

Adaptive tensor train metadynamics for high-dimensional free energy exploration
by: Strand, Nils E., et al.
Published: (2026)

Adsorption and permeation events in molecular diffusion
by: Grebenkov, Denis S.
Published: (2024)

Committor guided estimates of molecular transition rates
by: Mitchell, Andrew R., et al.
Published: (2024)

Density diversity in training data governs thermodynamic transferability of machine learning interatomic potentials
by: Kim, Minwoo, et al.
Published: (2026)

Towards a robust approach to infer causality in molecular systems satisfying detailed balance
by: Del Tatto, Vittorio, et al.
Published: (2025)

Non-equilibrium distribution function in ultra-fast processes
by: Glavatskiy, K. S.
Published: (2025)

Free energy differences and coexistence of clathrate structures II and H via lattice-switch Monte Carlo
by: Moro, Olivia S., et al.
Published: (2026)

Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building
by: Majumdar, Sauradeep, et al.
Published: (2026)

Accurate potential energy curve for helium dimer retrieved from viscosity coefficient data at very low temperatures
by: Costa, Éderson D'M., et al.
Published: (2016)

A probabilistic approach to system-environment coupling
by: Rahbar, Mohammad, et al.
Published: (2025)

A statistical theory of structure in many-particle systems with local interactions
by: Çamkıran, John, et al.
Published: (2026)

Exact fluctuation relation for open systems beyond the Zwanzig FEP equation
by: Rahbar, Mohammad, et al.
Published: (2025)

Comment on "Validity of path thermodynamic description of reactive systems: Microscopic simulations''
by: Gaspard, Pierre
Published: (2023)

Temporal reversibility of reactive systems out of equilibrium: Molecular dynamics simulation
by: Politano, O., et al.
Published: (2024)

Third and fourth density and acoustic virial coefficients of neon from first-principles calculations
by: Hellmann, Robert, et al.
Published: (2026)

Classical and quantum thermodynamics described as a system-bath model: The dimensionless minimum work principle
by: Koyanagi, Shoki, et al.
Published: (2024)

Improved Lieb-Oxford bound on the indirect and exchange energies
by: Lewin, Mathieu, et al.
Published: (2022)

The geometric control of boundary-catalytic branching processes
by: Grebenkov, Denis S., et al.
Published: (2025)

Path-integral calculation of the third dielectric virial coefficient of helium based on ab initio three-body polarizability and dipole surfaces
by: Garberoglio, Giovanni, et al.
Published: (2024)

Static vs dynamic rough energy landscapes: Where is diffusion faster?
by: Makarov, Dmitrii E., et al.
Published: (2025)

h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
by: Limbu, Dil K., et al.
Published: (2024)

Fundamental measure theory for predicting many-body correlation functions
by: Pihlajamaa, Ilian, et al.
Published: (2025)

Arbitrage equilibria in active matter systems
by: Venkatasubramanian, Venkat, et al.
Published: (2024)

Mpemba effects in nonequilibrium open quantum systems
by: Wang, Xuanhua, et al.
Published: (2024)

Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
by: Markiewitz, Daniel M., et al.
Published: (2024)

Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction
by: Chen, Renai, et al.
Published: (2023)

Rapid state-recrossing kinetics in non-Markovian systems
by: Zhou, Qingyuan, et al.
Published: (2024)

Pattern stability in reaction-diffusion systems depends on path entropy
by: Heller, Eric R., et al.
Published: (2026)

Time-dependent electron transfer and energy dissipation in condensed media
by: Arguelles, Elvis F., et al.
Published: (2023)

Dissipatons as generalized Brownian particles for open quantum systems: Dissipaton-embedded quantum master equation
by: Li, Xiang, et al.
Published: (2023)

Statistical mechanics in continuous space with tensor network methods
by: Park, Gunhee, et al.
Published: (2026)

Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
by: Manoj, Uday Sankar, et al.
Published: (2026)

IEPDYN: Integral-equation formalism of population dynamics
by: Kasahara, Kento, et al.
Published: (2026)

Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
by: McCandler, Caitlin A., et al.
Published: (2026)