A materials discovery framework based on conditional generative models applied to the design of polymer electrolytes

Arash Khajeh, Xiangyun Lei, Weike Ye, Zhenze Yang, Linda Hung, Daniel Schweigert and Ha-Kyung Kwon

Digital Discovery, 2025, 4, 11
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Fitting a square peg in a round hole: parameterisation of quasi-spherical molecules employing the Mie potential

Gustavo Chaparro and Erich A. Müller

Mol. Syst. Des. Eng., 2025, 10, 620
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Novel hybrid QSPR-GPR approach for modeling of carbon dioxide capture using deep eutectic solvents

Iman Salahshoori, Alireza Baghban and Amirhosein Yazdanbakhsh

RSC Adv., 2023, 13, 30071
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Examination of inconsistencies in the physical modeling of vapor–liquid interfaces of strongly non-ideal mixtures

Florian Fleckenstein, Max Wagner, Thomas Bernet, Erich A. Müller and Simon Stephan

Phys. Chem. Chem. Phys., 2025, 27, 23966
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Prediction of hydrogen-bonding interaction energies with new COSMO-based molecular descriptors

I. Zuburtikudis, W.E. Acree and C. Panayiotou

Journal of Molecular Liquids, 2025, 422, 126907
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Calculation of thermodynamic properties using path integral Monte Carlo simulations in the canonical ensemble

Philipp Marienhagen and Karsten Meier

The Journal of Chemical Physics, 2025, 163
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Mechanical Properties of Polyethylene/Carbon Nanotube Composites from Coarse-Grained Simulations

Daniela A. Damasceno, Keat Yung Hue, Caetano R. Miranda and Erich A. Müller

Nanomaterials, 2025, 15, 200
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Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid

Gustavo Chaparro and Erich A. Müller

The Journal of Chemical Physics, 2023, 158
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The BP model based on PSO-GA hybrid algorithm optimization for the calculation of n-alcohol densities

Xiaojie Wang, Chenkai Dai, Chengyuan Peng, Jidong Liu, Jing Wang, Yonggang Qi and Lide Fang

Energy, 2025, 339, 138633
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Low-Compute repurposing of an English transformer into a molecular encoder: A two-stage SELFIES adaptation of RoBERTa

Obaid Khaleifah Alhmoudi, Muhammed Thameem, Ali Elkamel and Ali A. AlHammadi

Results in Engineering, 2025, 28, 108390
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Force field comparison for molecular dynamics simulations of liquid membranes

Oleg V. Kashurin, Nikolay D. Kondratyuk, Alexander V. Lankin and Genri E. Norman

Journal of Molecular Liquids, 2024, 416, 126347
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From solvation thermodynamics to polarity scales and universalities

Costas Tsioptsias, William Acree and Costas Panayiotou

Journal of Molecular Liquids, 2026, 446, 129259
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Molecule Generation and Optimization for Efficient Fragrance Creation

Bruno C. L. Rodrigues, Vinicius V. Santana, Sandris Murins and Idelfonso B. R. Nogueira

Ind. Eng. Chem. Res., 2024, 63, 14480
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Tradition of Data-Intensive Use: The Example of Domain Thermophysics. Methods and Algorithms

A. O. Erkimbaev, V. Yu. Zitserman and G. A. Kobzev

Autom. Doc. Math. Linguist., 2025, 59, 231
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TAMie Force Field for Alkanethiols: Multifidelity Gaussian Processes for Dealing with Scarce Experimental Data

Maximilian Fleck, Samir Darouich, Niels Hansen and Joachim Gross

J. Phys. Chem. B, 2024, 128, 9544
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Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite

Keat Yung Hue, Jin Hau Lew, Maung Maung Myo Thant, Omar K. Matar, Paul F. Luckham and Erich A. Müller

Molecules, 2023, 28, 6367
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Mie–FH: A quantum corrected pair potential in the LAMMPS simulation package for hydrogen mixtures

Thuat T. Trinh, Morten Hammer, Vishist Sharma and Øivind Wilhelmsen

SoftwareX, 2024, 26, 101716
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Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Thermophysical Properties Prediction of Organic Liquids

Jorge Pulido, Luis Macaya and Esteban Vöhringer-Martinez

J. Chem. Eng. Data, 2024, 69, 2917
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Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors

Costas Panayiotou

Liquids, 2024, 4, 663
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Molecular dynamics predictions of viscosity for organophosphorus liquids

Ella V. Ivanova and Gennady Y. Gor

AIChE Journal, 2023, 69
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Determining interfacial tension and critical micelle concentrations of surfactants from atomistic molecular simulations

Harry Cárdenas, M. Ariif H. Kamrul-Bahrin, Dale Seddon, Jofry Othman, João T. Cabral, Andrés Mejía, Sara Shahruddin, Omar K. Matar and Erich A. Müller

Journal of Colloid and Interface Science, 2024, 674, 1071
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Parametric Studies of Polyacrylamide Adsorption on Calcite Using Molecular Dynamics Simulation

Keat Yung Hue, Jin Hau Lew, Omar K. Matar, Paul F. Luckham and Erich A. Müller

Molecules, 2025, 30, 285
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A New Set of Combining Rules for Mie (λ, 6) Potential

Nguyen Van Phuoc, Thanh Doanh Le, Van Hoa Nguyen, Suresh Alapati, Stéphanie Delage Santacreu, Guillaume Galliéro and Hai Hoang

J. Phys. Chem. B, 2026, 130, 3142
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Affinity of Amphiphilic Molecules to Air/Water Surface

Chi Minh Phan

ACS Omega, 2023, 8, 47928
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Atomistic molecular dynamics simulations of the tensile strength properties of polymer-calcite systems

Keat Yung Hue, Daniela Andrade Damasceno, Myo Thant Maung Maung, Paul F. Luckham, Omar K. Matar and Erich A. Müller

Computational Materials Science, 2025, 253, 113866
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Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors

William E. Acree and Costas Panayiotou

Liquids, 2025, 5, 12
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On dispersion and polar interactions and solvation and cohesion energies. A first round

W.E. Acree and C. Panayiotou

Fluid Phase Equilibria, 2026, 600, 114573
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Dispersion, Polar, and Hydrogen-Bonding Contributions to Solvation Free Energies

William E. Acree and Costas Panayiotou

Liquids, 2025, 5, 25
DOI: 10.3390/liquids5040025

Advancing Vapor–Liquid Equilibrium Predictions with the OPPES United Atom Forcefield for Associating Fluids

Sunghyun Jang, Dongjin Kim and Yongjin Lee

Korean J. Chem. Eng., 2026, 43, 495
DOI: 10.1007/s11814-025-00574-2