Showing 1–20 of 51 results
/ Date/ Name
Jan 12, 2010Molecular modeling of hydrogen bonding fluids: Vapor-liquid coexistence and interfacial propertiesApr 22, 2009Comprehensive study of the vapour-liquid equilibria of the pure two-centre Lennard-Jones plus pointdipole fluidApr 21, 2009Molecular modeling and simulation of thermophysical properties: Application to pure substances and mixturesMay 17, 2013Molecular modelling and simulation of electrolyte solutions, biomolecules, and wetting of component surfacesApr 9, 2019MolMod: An open access database of force fields for molecular simulations of fluidsMar 25, 2017Reexamination of Tolman's law and the Gibbs adsorption equation for curved interfacesJan 11, 2013The influence of the liquid slab thickness on the planar vapor-liquid interfacial tensionJul 25, 2024Advancing Thermodynamic Group-Contribution Methods by Machine Learning: UNIFAC 2.0Apr 8, 2025MLPROP -- an open interactive web interface for thermophysical property prediction with machine learningJan 15, 2025GRAPPA -- A Hybrid Graph Neural Network for Predicting Pure Component Vapor PressuresJun 11, 2025Superstudent intelligence in thermodynamicsOct 20, 2025Batch Distillation Data for Developing Machine Learning Anomaly Detection MethodsJun 9, 2009Prediction of Transport Properties by Molecular Simulation: Methanol and Ethanol and their mixtureNov 29, 2009Poiseuille flow of liquid methane in nanoscopic graphite channels by molecular dynamics simulationMay 21, 2013Computational molecular engineering as an emerging technology in process engineeringJul 25, 2024HANNA: Hard-constraint Neural Network for Consistent Activity Coefficient PredictionOct 20, 2025Formally Exploring Time-Series Anomaly Detection Evaluation MetricsDec 6, 2024Prediction of Activity Coefficients by Similarity-Based Imputation using Quantum-Chemical DescriptorsJan 27, 2025Using Large Language Models for Solving Thermodynamic ProblemsFeb 26, 2026Prediction of Diffusion Coefficients in Mixtures with Tensor Completion