Research Explorer

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Researcher

Ruben Goeminne

Publications & Research Data

Awards & Distinctions

14 Results

2025

Ab initio predictions of adsorption in flexible metal-organic frameworks for water harvesting applications

Ruben GoeminneVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational modeling of reticular materials : the past, the present, and the future

Wim TemmermanRuben GoeminneKuber Singh RawatVeronique Van Speybroeck

A1 Journal Article in ADVANCED MATERIALS

2024

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations

Rama OktavianRuben GoeminneLawson T. GlasbyPing SongRacheal HuynhOmid Taheri QazviniOmid Ghaffari-NikNima MasoumifardJoan L. CordinerPierre Hovington et al.

A1 Journal Article in NATURE COMMUNICATIONS

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in zeolitic imidazolate framework-8 at low pressure regime

Siddharth RavichandranMahsa NajafiRuben GoeminneJoeri F. M. DenayerVeronique Van SpeybroeckLouis Vanduyfhuys

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2023

Development of accurate and reliable methods for in silico modeling of adsorption in nanoporous materials

Ruben GoeminneToon Verstraelen

DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials

Ruben GoeminneLouis VanduyfhuysVeronique Van SpeybroeckToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Nuclear quantum effects in proton transfer reactions

Aran LamaireMassimo BocusRuben GoeminneSander VandenhauteMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2022

Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Accurately determining the transition temperature of metal halide perovskites via RPA calculations and phase-transferable machine learning potentials

Tom BraeckeveltRuben GoeminneSander VandenhauteSander BorgmansToon VerstraelenJulian A. SteeleMaarten B. J. RoeffaersJohan HofkensSven RoggeVeronique Van Speybroeck

Supporting data for "Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics"

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials

Massimo BocusRuben GoeminneAran LamaireMaarten Cools-CeuppensToon VerstraelenVeronique Van Speybroeck

2021

Charting the complete thermodynamic landscape of gas adsorption for a responsive metal–organic framework

Ruben GoeminneSimon KrauseStefan KaskelToon VerstraelenJack D. Evans

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2019

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven RoggeRuben GoeminneRuben DemuynckJuan José Gutiérrez SevillanoSteven VandenbrandeLouis VanduyfhuysMichel WaroquierToon VerstraelenVeronique Van Speybroeck

A1 Journal Article in ADVANCED THEORY AND SIMULATIONS