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First principle molecular dynamics simulations for complex chemical transformations in nanoporous materials

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Publications

Methane Adsorption in Zr-Based MOFs: Comparison and Critical Evaluation of Force Fields

Author(s): Steven Vandenbrande, Toon Verstraelen, Juan José Gutiérrez-Sevillano, Michel Waroquier, Veronique Van Speybroeck
Published in: The Journal of Physical Chemistry C, Issue 121/45, 2017, Page(s) 25309-25322, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b08971

Efficient Construction of Free Energy Profiles of Breathing Metal–Organic Frameworks Using Advanced Molecular Dynamics Simulations

Author(s): Ruben Demuynck, Sven M. J. Rogge, Louis Vanduyfhuys, Jelle Wieme, Michel Waroquier, Veronique Van Speybroeck
Published in: Journal of Chemical Theory and Computation, Issue 13/12, 2017, Page(s) 5861-5873, ISSN 1549-9618
DOI: 10.1021/acs.jctc.7b01014

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Author(s): L. Vanduyfhuys, S. M. J. Rogge, J. Wieme, S. Vandenbrande, G. Maurin, M. Waroquier, V. Van Speybroeck
Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723
DOI: 10.1038/s41467-017-02666-y

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks

Author(s): Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Published in: Accounts of Chemical Research, Issue 51/1, 2018, Page(s) 138-148, ISSN 0001-4842
DOI: 10.1021/acs.accounts.7b00404

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Author(s): Chiara Caratelli, Julianna Hajek, Francisco G. Cirujano, Michel Waroquier, Francesc X. Llabrés i Xamena, Veronique Van Speybroeck
Published in: Journal of Catalysis, Issue 352, 2017, Page(s) 401-414, ISSN 0021-9517
DOI: 10.1016/j.jcat.2017.06.014

The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions


Published in: ISSN 1867-3880
DOI: 10.1002/cctc.201601689

Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane

Author(s): Juan S. Martinez-Espin, Kristof De Wispelaere, Marius Westgård Erichsen, Stian Svelle, Ton V.W. Janssens, Veronique Van Speybroeck, Pablo Beato, Unni Olsbye
Published in: Journal of Catalysis, Issue 349, 2017, Page(s) 136-148, ISSN 0021-9517
DOI: 10.1016/j.jcat.2017.03.007

Metal–organic and covalent organic frameworks as single-site catalysts

Author(s): S. M. J. Rogge, A. Bavykina, J. Hajek, H. Garcia, A. I. Olivos-Suarez, A. Sepúlveda-Escribano, A. Vimont, G. Clet, P. Bazin, F. Kapteijn, M. Daturi, E. V. Ramos-Fernandez, F. X. Llabrés i Xamena, V. Van Speybroeck, J. Gascon
Published in: Chemical Society Reviews, Issue 46/11, 2017, Page(s) 3134-3184, ISSN 0306-0012
DOI: 10.1039/C7CS00033B

Missing Linkers: An Alternative Pathway to UiO-66 Electronic Structure Engineering

Author(s): Arthur De Vos, Kevin Hendrickx, Pascal Van Der Voort, Veronique Van Speybroeck, Kurt Lejaeghere
Published in: Chemistry of Materials, Issue 29/7, 2017, Page(s) 3006-3019, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.6b05444

Elucidating the Vibrational Fingerprint of the Flexible Metal–Organic Framework MIL-53(Al) Using a Combined Experimental/Computational Approach

Author(s): Alexander E. J. Hoffman, Louis Vanduyfhuys, Irena Nevjestić, Jelle Wieme, Sven M. J. Rogge, Hannes Depauw, Pascal Van Der Voort, Henk Vrielinck, Veronique Van Speybroeck
Published in: The Journal of Physical Chemistry C, Issue 122/5, 2018, Page(s) 2734-2746, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b11031

Influence of a Confined Methanol Solvent on the Reactivity of Active Sites in UiO-66


Published in: ISSN 1439-4235
DOI: 10.1002/cphc.201701109

On the intrinsic dynamic nature of the rigid UiO-66 metal–organic framework

Author(s): Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Published in: Chemical Science, Issue 9/10, 2018, Page(s) 2723-2732, ISSN 2041-6520
DOI: 10.1039/C7SC04947A

Structure–performance descriptors and the role of Lewis acidity in the methanol-to-propylene process

Author(s): Irina Yarulina, Kristof De Wispelaere, Simon Bailleul, Joris Goetze, Mike Radersma, Edy Abou-Hamad, Ina Vollmer, Maarten Goesten, Brahim Mezari, Emiel J. M. Hensen, Juan S. Martínez-Espín, Magnus Morten, Sharon Mitchell, Javier Perez-Ramirez, Unni Olsbye, Bert M. Weckhuysen, Veronique Van Speybroeck, Freek Kapteijn, Jorge Gascon
Published in: Nature Chemistry, Issue 10/8, 2018, Page(s) 804-812, ISSN 1755-4330
DOI: 10.1038/s41557-018-0081-0

How Chain Length and Branching Influence the Alkene Cracking Reactivity on H-ZSM-5

Author(s): Pieter Cnudde, Kristof De Wispelaere, Louis Vanduyfhuys, Ruben Demuynck, Jeroen Van der Mynsbrugge, Michel Waroquier, Veronique Van Speybroeck
Published in: ACS Catalysis, Issue 8/10, 2018, Page(s) 9579-9595, ISSN 2155-5435
DOI: 10.1021/acscatal.8b01779

A protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Author(s): Ruben Demuynck, Jelle Wieme, Sven M. J. Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Published in: Journal of Chemical Theory and Computation, 2018, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00725

Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Author(s): J. Wieme, K. Lejaeghere, G. Kresse, V. Van Speybroeck
Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723
DOI: 10.1038/s41467-018-07298-4

Water coordination and dehydration processes in defective UiO-66 type metal organic frameworks

Author(s): M. Vandichel, J. Hajek, A. Ghysels, A. De Vos, M. Waroquier, V. Van Speybroeck
Published in: CrystEngComm, Issue 18 (37), 2016, Page(s) 7056-7069, ISSN 1466-8033
DOI: 10.1039/C6CE01027J

Vibrational fingerprint of the absorption properties of UiO-type MOF materials

Author(s): A. Van Yperen-De Deyne, K. Hendrickx, L. Vanduyfhuys, G. Sastre, P. Van der Voort, V. Van Speybroeck, K. Hemelsoet
Published in: Theoretical Chemistry Accounts, Issue 135 (4): 102, 2016, ISSN 1432-881X
DOI: 10.1007/s00214-016-1842-8

Thermodynamic Insight in the High-Pressure Behavior of UiO-66: Effect of Linker Defects and Linker Expansion

Author(s): S.M.J. Rogge, J. Wieme, L. Vanduyfhuys, S. Vandenbrande, G. Maurin, T. Verstraelen, M. Waroquier, V. Van Speybroeck
Published in: Chemistry of Materials, Issue 28 (16), 2016, Page(s) 5721-5732, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.6b01956

Towards metal–organic framework based field effect chemical sensors: UiO-66-NH2 for nerve agent detection

Author(s): L. Stassen, B. Bueken, H. Reinsch, J.F.M. Oudenhoven, D. Wouters, J. Hajek, V. Van Speybroeck, N. Stock, P.M. Vereecken, R. Van Schajik, D. De Vos, R. Ameloot
Published in: CHEMICAL SCIENCE, Issue 7 (9), 2016, Page(s) 5827 - 5832, ISSN 2041-6520
DOI: 10.1039/C6SC00987E

Is the error on first-principles volume predictions absolute or relative?

Author(s): K. Lejaeghere, L. Vanduyfhuys, T. Verstraelen, V. Van Speybroeck, S. Cottenier
Published in: COMPUTATIONAL MATERIALS SCIENCE, Issue 117, 2016, Page(s) 390-396, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2016.01.039

The Monomer Electron Density Force Field (MEDFF): A Physically Inspired Model for Non-Covalent Interactions

Author(s): S. Vandenbrande, M. Waroquier, V. Van Speybroeck, T. Verstraelen
Published in: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Issue 13 (1), 2016, Page(s) 161–179, ISSN 1549-9618
DOI: 10.1021/acs.jctc.6b00969

Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy

Author(s): K. De Wispelaere, C.S. Wondergem, B. Ensing, K. Hemelsoet, E.J. Meijer, B.M. Weckhuysen, V. Van Speybroeck, J. Ruiz-Martinez
Published in: ACS CATALYSIS, Issue 6 (3), 2016, Page(s) 1991 - 2002, ISSN 2155-5435
DOI: 10.1021/acscatal.5b02139

Effect of temperature and branching on the nature and stability of alkene cracking intermediates in H-ZSM-5

Author(s): P. Cnudde, K. De Wispelaere, J. Van der Mynsbrugge, M. Waroquier, V. Van Speybroeck
Published in: Journal of Catalysis, Issue 345, 2017, Page(s) 53-69, ISSN 0021-9517
DOI: 10.1016/j.jcat.2016.11.010

Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations

Author(s): J. Wieme, L. Vanduyfhuys, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck
Published in: Journal of Physical Chemistry C, Issue 120 (27), 2016, Page(s) 14934-14947, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b04422

Mechanical energy storage performance of an aluminum fumarate metal-organic framework

Author(s): P.G. Yot, L. Vanduyfhuys, E. Alvarez, J. Rodriguez, J.-P. Itié, P. Fabry, N. Guillou, T. Devic, P.L. Llewellyn, V. Van Speybroeck, C. Serre, G. Maurin
Published in: Chemical Science, Issue 7, 2016, Page(s) 446 - 450, ISSN 2041-6520
DOI: 10.1039/C5SC02794B

A comparison of barostats for the mechanical characterization of metal-organic frameworks

Author(s): S.M.J. Rogge, L. Vanduyfhuys, A. Ghysels, M. Waroquier, T. Verstraelen, G. Maurin, V. Van Speybroeck
Published in: JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Issue 11 (12), 2015, Page(s) 5583 - 5597, ISSN 1549-9618
DOI: 10.1021/acs.jctc.5b00748

Shape-selective diffusion of olefins in 8-ring solid acid microporous zeolites

Author(s): A. Ghysels, S.L. Moors, K. Hemelsoet, K. De Wispelaere, M. Waroquier, G. Sastre, V. Van Speybroeck
Published in: Journal of Physical Chemistry C, Issue 119 (41), 2015, Page(s) 23721-23734, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.5b06010

Advances in theory and their application within the field of zeolite chemistry

Author(s): Veronique Van Speybroeck, Karen Hemelsoet, Lennart Joos, Michel Waroquier, Robert G. Bell, C. Richard A. Catlow
Published in: Chem. Soc. Rev., Issue 44/20, 2015, Page(s) 7044-7111, ISSN 0306-0012
DOI: 10.1039/C5CS00029G

Mechanistic studies of aldol condensations in UiO-66 and UiO-66-NH2 metal organic frameworks

Author(s): J. Hajek, M. Vandichel, B. Van de Voorde, B. Bueken, D. De Vos, M. Waroquier, V. Van Speybroeck
Published in: Journal of Catalysis, Issue 331, 2015, Page(s) 1-12, ISSN 0021-9517
DOI: 10.1016/j.jcat.2015.08.015

Cutting the cost of carbon capture: a case for carbon capture and utilization

Author(s): L. Joos, J. Huck, V. Van Speybroeck, B. Smit
Published in: Faraday Discussions, Issue 192, 2016, Page(s) 391-414, ISSN 1359-6640
DOI: 10.1039/C6FD00031B

On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K

Author(s): J. Hajek, J. Van der Mynsbrugge, K. De Wispelaere, P. Cnudde, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck
Published in: Journal of Catalysis, Issue 340, 2016, Page(s) 227 - 235, ISSN 0021-9517
DOI: 10.1016/j.jcat.2016.05.018

Minimal basis iterative stockholder: atoms in molecules for force-field development

Author(s): T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers
Published in: Journal of Chemical Theory and Computation (JCTC), Issue 12(8), 2016, Page(s) 3894-3912, ISSN 1549-9618
DOI: 10.1021/acs.jctc.6b00456

Mechanical properties of a gallium fumarate metal–organic framework: a joint experimental-modelling exploration

Author(s): Padmini Ramaswamy, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, Guillaume Maurin
Published in: Journal of Materials Chemistry A, Issue 5/22, 2017, Page(s) 11047-11054, ISSN 2050-7488
DOI: 10.1039/c7ta01559c

Ab Initio Evaluation of Henry Coefficients Using Importance Sampling

Author(s): Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
Published in: Journal of Chemical Theory and Computation, Issue 14/12, 2018, Page(s) 6359-6369, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00892

i-PI 2.0: A universal force engine for advanced molecular simulations

Author(s): Venkat Kapil, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair Litman, Thomas Spura, Bingqing Cheng, Alice Cuzzocrea, Robert H. Meißner, David M. Wilkins, Benjamin A. Helfrecht, Przemysław Juda, Sébastien P. Bienvenue, Wei Fang, Jan Kessler, Igor Poltavsky, Steven Vandenbrande, Jelle Wieme, Clemence Corminboeuf, Thomas D. Kühne, David E. Manolopoulos, Thomas E. Markland, Jeremy O. Rich
Published in: Computer Physics Communications, Issue 236, 2019, Page(s) 214-223, ISSN 0010-4655
DOI: 10.1016/j.cpc.2018.09.020

Effect of Zeolite Topology and Reactor Configuration on the Direct Conversion of CO 2 to Light Olefins and Aromatics

Author(s): Adrian Ramirez, Abhishek Dutta Chowdhury, Abhay Dokania, Pieter Cnudde, Mustafa Caglayan, Irina Yarulina, Edy Abou-Hamad, Lieven Gevers, Samy Ould-Chikh, Kristof De Wispelaere, Veronique van Speybroeck, Jorge Gascon
Published in: ACS Catalysis, Issue 9/7, 2019, Page(s) 6320-6334, ISSN 2155-5435
DOI: 10.1021/acscatal.9b01466

Thermal unequilibrium of strained black CsPbI 3 thin films

Author(s): Julian A. Steele, Handong Jin, Iurii Dovgaliuk, Robert F. Berger, Tom Braeckevelt, Haifeng Yuan, Cristina Martin, Eduardo Solano, Kurt Lejaeghere, Sven M. J. Rogge, Charlotte Notebaert, Wouter Vandezande, Kris P. F. Janssen, Bart Goderis, Elke Debroye, Ya-Kun Wang, Yitong Dong, Dongxin Ma, Makhsud Saidaminov, Hairen Tan, Zhenghong Lu, Vadim Dyadkin, Dmitry Chernyshov, Veronique Van Speybroeck, Edw
Published in: Science, Issue 365/6454, 2019, Page(s) 679-684, ISSN 0036-8075
DOI: 10.1126/science.aax3878

Ethene Dimerization on Zeolite-Hosted Ni Ions: Reversible Mobilization of the Active Site

Author(s): Rasmus Yding Brogaard, Mustafa Kømurcu, Michael Martin Dyballa, Alexandru Botan, Veronique Van Speybroeck, Unni Olsbye, Kristof De Wispelaere
Published in: ACS Catalysis, Issue 9/6, 2019, Page(s) 5645-5650, ISSN 2155-5435
DOI: 10.1021/acscatal.9b00721

A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion

Author(s): Simon Bailleul, Irina Yarulina, Alexander E. J. Hoffman, Abhay Dokania, Edy Abou-Hamad, Abhishek Dutta Chowdhury, Giovanni Pieters, Julianna Hajek, Kristof De Wispelaere, Michel Waroquier, Jorge Gascon, Veronique Van Speybroeck
Published in: Journal of the American Chemical Society, Issue 141/37, 2019, Page(s) 14823-14842, ISSN 0002-7863
DOI: 10.1021/jacs.9b07484

Modeling Gas Adsorption in Flexible Metal–Organic Frameworks via Hybrid Monte Carlo/Molecular Dynamics Schemes

Author(s): Sven M. J. Rogge, Ruben Goeminne, Ruben Demuynck, Juan José Gutiérrez‐Sevillano, Steven Vandenbrande, Louis Vanduyfhuys, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
Published in: Advanced Theory and Simulations, Issue 2/4, 2019, Page(s) 1800177, ISSN 2513-0390
DOI: 10.1002/adts.201800177

Pillared-layered metal–organic frameworks for mechanical energy storage applications

Author(s): Jelle Wieme, Sven M. J. Rogge, Pascal G. Yot, Louis Vanduyfhuys, Su-Kyung Lee, Jong-San Chang, Michel Waroquier, Guillaume Maurin, Veronique Van Speybroeck
Published in: Journal of Materials Chemistry A, Issue 7/39, 2019, Page(s) 22663-22674, ISSN 2050-7488
DOI: 10.1039/c9ta01586h

The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)

Author(s): Alexander E.J. Hoffman, Jelle Wieme, Sven M.J. Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
Published in: Zeitschrift für Kristallographie - Crystalline Materials, Issue 234/7-8, 2019, Page(s) 529-545, ISSN 2196-7105
DOI: 10.1515/zkri-2018-2154

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Author(s): Aran Lamaire, Jelle Wieme, Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Published in: The Journal of Chemical Physics, Issue 150/9, 2019, Page(s) 094503, ISSN 0021-9606
DOI: 10.1063/1.5085649

Dynamic Interplay between Defective UiO‐66 and Protic Solvents in Activated Processes


Published in: ISSN 0947-6539
DOI: 10.1002/chem.201903178

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Author(s): Sven M. J. Rogge, Michel Waroquier, Veronique Van Speybroeck
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-12754-w

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Author(s): L. Vanduyfhuys, V. Van Speybroeck
Published in: Communications Physics, Issue 2/1, 2019, ISSN 2399-3650
DOI: 10.1038/s42005-019-0204-y

Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker

Author(s): Xiao Feng, Julianna Hajek, Himanshu Sekhar Jena, Guangbo Wang, Savita K.P. Veerapandian, Rino Morent, Nathalie De Geyter, Karen Leyssens, Alexander E.J. Hoffman, Vera Meynen, Carlos Marquez, Dirk E. De Vos, Veronique Van Speybroeck, Karen Leus, Pascal Van Der Voort
Published in: Journal of the American Chemical Society, Issue 142/6, 2020, Page(s) 3174-3183, ISSN 0002-7863
DOI: 10.1021/jacs.9b13070

Collective action of water molecules in zeolite dealumination


Published in: ISSN 2044-4753
DOI: 10.1039/c9cy00624a

Modeling the Structural and Thermal Properties of Loaded Metal–Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations

Author(s): Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Published in: Journal of Chemical Theory and Computation, Issue 15/5, 2019, Page(s) 3237-3249, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b01297

Active Role of Methanol in Post-Synthetic Linker Exchange in the Metal–Organic Framework UiO-66

Author(s): Joao Marreiros, Chiara Caratelli, Julianna Hajek, Andraž Krajnc, Guillaume Fleury, Bart Bueken, Dirk E. De Vos, Gregor Mali, Maarten B. J. Roeffaers, Veronique Van Speybroeck, Rob Ameloot
Published in: Chemistry of Materials, Issue 31/4, 2019, Page(s) 1359-1369, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.8b04734

Hydrogen Transfer versus Methylation: On the Genesis of Aromatics Formation in the Methanol-To-Hydrocarbons Reaction over H-ZSM-5

Author(s): Juan S. Martínez-Espín, Kristof De Wispelaere, Ton V. W. Janssens, Stian Svelle, Karl Petter Lillerud, Pablo Beato, Veronique Van Speybroeck, Unni Olsbye
Published in: ACS Catalysis, Issue 7/9, 2017, Page(s) 5773-5780, ISSN 2155-5435
DOI: 10.1021/acscatal.7b01643

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

Author(s): Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V. Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck
Published in: The Journal of Physical Chemistry A, Issue 123/32, 2019, Page(s) 6854-6867, ISSN 1089-5639
DOI: 10.1021/acs.jpca.9b05216

Structure-Mechanical Stability Relations of Metal-Organic Frameworks via Machine Learning

Author(s): Peyman Z. Moghadam, Sven M.J. Rogge, Aurelia Li, Chun-Man Chow, Jelle Wieme, Noushin Moharrami, Marta Aragones-Anglada, Gareth Conduit, Diego A. Gomez-Gualdron, Veronique Van Speybroeck, David Fairen-Jimenez
Published in: Matter, Issue 1/1, 2019, Page(s) 219-234, ISSN 2590-2385
DOI: 10.1016/j.matt.2019.03.002