Publications

Recent A1 Articles Published online

Reaching quantum accuracy in predicting adsorption properties for ethane/ethene in ZIF-8 at the low pressure regime , S. Ravichandran, M. Najafi, R. Goeminne, J. F. M. Denayer, V. Van Speybroeck, L. Vanduyfhuys , Journal of Chemical Theory and Computation , Published online , 2024

New Tricarboxylate Plasticizers for Use in Polylactic Acid: Synthesis, Thermal Behavior, Mechanical Properties and Durability , A. De Bruyne, K.C. Gómez, G. O'Rourke, M. Denayer, J. Vekeman, F. De Proft, W. Stuyck, J. Leinders, P. Van Puyvelde, D. De Vos , Journal of Polymers and the Environment , Published online , 2024 , IF: 5.3 , Q1

The Tale of HORTON: Lessons Learned in a Decade of Scientific Software Development , M. Chan, T. Verstraelen, A. Tehrani, M. Richer, X. D. Yang, T. D. Kim, E. Vohringer-Martinez, F. Heidar-Zadeh, P. W. Ayers , Journal of Chemical Physics , Published online , 2024

Most recent A1 Publications

2024

Confinement Driving Mechanism of Surface Methoxy Species Formation in Mordenite Zeolite: An Interplay of Different Molecular Factors , W. Chen (Wei - CMM), K. A. Tarach, K. Góra-Marek, A. Zheng , Applied Catalysis B: Environmental , 357, 124306 , 2024 , IF: 22.1 , 6/161[Q1]

Evaluation of Green Biobased Plasticizers in Poly(vinyl chloride): Sustainability, Thermal Behavior, Mechanical Properties and Durability , A. De Bruyne, K. Cérdan, G. O'Rourke, W. Stuyck, J. Leinders, M. Denayer, J. Vekeman, F. De Proft, P. Van Puyvelde, D.E. De Vos , ACS Applied Polymer Materials , 6, 11, 6831-6842 , 2024 , IF: 5.0 , Q1

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations , R. Oktavian, R. Goeminne, L.T. Glasby, P. Song, R. Huynh, O. T. Qazvini, O. Ghaffari-Nik, N. Masoumifard, J. L. Cordiner, P. Hovington, V. Van Speybroeck, P. Z. Moghadam , Nature Communications , 15, 3898 , 2024 , IF: 16.6

Most recent talks

Talk

Exploring the opportunities in strain engineering: From introducing flexibility in rigid MOFs to classifying elusive amorphous states , S.M.J. Rogge , FrenchMOF2024: 2024 French MOFs, COFs and Porous Polymers Conference , Lyon, France , Tue, 11/06/2024

Plenary

Operando modelling of functional nanostructured materials for future technologies , V. Van Speybroeck , Doctoral Workshop - PhD in Chemistry - Universitat Autònoma de Barcelona (UAB) , Barcelona, Spain , Mon, 10/06/2024

Invited talk

New Frontiers in Modeling Complex Catalytic Cycles at Operating Conditions Bridging Length and Time Scales , V. Van Speybroeck , ICIQ Seminar Programme , Tarragona (Spain) , Fri, 19/04/2024

Most recent conference posters

ThermoLIB: a Python platform for a thorough thermodynamic and kinetic characterization of physical and chemical processes in MOFs and COFs , L. Vanduyfhuys , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024

Molecular Simulation of Adsorption and Hindered Diffusion in MOFs using Classical Density Functional Theory , V. De Ridder, L. Vanduyfhuys , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024

Designing the phase stability in metal-organic frameworks and metal halide perovskites: Two sides of the same strain coin? , N. Clovin, S.M.J. Rogge , MOFSIM2024 , Montpellier, France , Wed, 10/04/2024 to Fri, 12/04/2024