Veronique Van Speybroeck (V Van Speybroeck, Veronique van Speybroeck)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 89

Top Topics

Room Temperature

Molecular Dynamics

Metal Organic Framework

Top Venues

Journal of chemical theory and computation

Nature communications

Science (New York, N.Y.)

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Tomás Cordero-Lanzac, Izar Capel Berdiell, Alessia Airi, Sang-Ho Chung, Jenna L Mancuso, Evgeniy A Redekop, Claudia Fabris, Leidy Figueroa-Quintero, Juan Carlos Navarro de Miguel, Javier Narciso, Enrique V Ramos-Fernandez, Stian Svelle, Veronique Van Speybroeck, Javier Ruiz-Martínez, Silvia Bordiga, Unni Olsbye
Transitioning from Methanol to Olefins (MTO) toward a Tandem CO 2 Hydrogenation Process: On the Role and Fate of Heteroatoms (Mg, Si) in MAPO-18 Zeotypes. JACS Au 4 (2) (2024)
Siebe Vanlommel, Sander Borgmans, C Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort, Eric Breynaert, Veronique Van Speybroeck
Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks. Journal of chemical theory and computation 20 (9) (2024)
Siddharth Ravichandran, Mahsa Najafi, Ruben Goeminne, Joeri F M Denayer, Veronique Van Speybroeck, Louis Vanduyfhuys
Reaching Quantum Accuracy in Predicting Adsorption Properties for Ethane/Ethene in Zeolitic Imidazolate Framework-8 at Low Pressure Regime. Journal of chemical theory and computation 20 (12) (2024)
Rama Oktavian, Ruben Goeminne, Lawson T Glasby, Ping Song, Racheal Huynh, Omid Taheri Qazvini, Omid Ghaffari-Nik, Nima Masoumifard, Joan L Cordiner, Pierre Hovington, Veronique Van Speybroeck, Peyman Z Moghadam
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations. Nature communications 15 (1) (2024)
Siddharth Ravichandran, Mahsa Najafi, Ruben Goeminne, Joeri F M Denayer, Veronique Van Speybroeck, Louis Vanduyfhuys
Reaching Quantum Accuracy in Predicting Adsorption Properties for Ethane/Ethene in Zeolitic Imidazolate Framework-8 at Low Pressure Regime. Journal of chemical theory and computation (2024)
Nadine J Schrenker, Tom Braeckevelt, Annick De Backer, Nikolaos Livakas, Chu-Ping Yu, Thomas Friedrich, Maarten B J Roeffaers, Johan Hofkens, Johan Verbeeck, Liberato Manna, Veronique Van Speybroeck, Sandra Van Aert, Dries van Thourhout
Investigation of the Octahedral Network Structure in Formamidinium Lead Bromide Nanocrystals by Low-Dose Scanning Transmission Electron Microscopy. Nano letters (2024)
Tomás Cordero-Lanzac, Izar Capel Berdiell, Alessia Airi, Sang-Ho Chung, Jenna L Mancuso, Evgeniy A Redekop, Claudia Fabris, Leidy Figueroa-Quintero, Juan Carlos Navarro de Miguel, Javier Narciso, Enrique V Ramos-Fernandez, Stian Svelle, Veronique Van Speybroeck, Javier Ruiz-Martínez, Silvia Bordiga, Unni Olsbye
Transitioning from Methanol to Olefins (MTO) toward a Tandem CO 2 Hydrogenation Process: On the Role and Fate of Heteroatoms (Mg, Si) in MAPO-18 Zeotypes. JACS Au 4 (2) (2024)
Siebe Vanlommel, Sander Borgmans, C Vinod Chandran, Sambhu Radhakrishnan, Pascal Van Der Voort, Eric Breynaert, Veronique Van Speybroeck
Computational Protocol for the Spectral Assignment of NMR Resonances in Covalent Organic Frameworks. Journal of chemical theory and computation (2024)
Rama Oktavian, Ruben Goeminne, Lawson T Glasby, Ping Song, Racheal Huynh, Omid Taheri Qazvini, Omid Ghaffari-Nik, Nima Masoumifard, Joan L Cordiner, Pierre Hovington, Veronique Van Speybroeck, Peyman Z Moghadam
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations. Nature communications 15 (1) (2024)
Rama Oktavian, Ruben Goeminne, Lawson T Glasby, Ping Song, Racheal Huynh, Omid Taheri Qazvini, Omid Ghaffari-Nik, Nima Masoumifard, Joan L Cordiner, Pierre Hovington, Veronique Van Speybroeck, Peyman Z Moghadam
Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations. Nature communications 15 (1) (2024)
Veronique Van Speybroeck
Following the dynamics of industrial catalysts under operando conditions. Proceedings of the National Academy of Sciences of the United States of America 121 (2) (2023)
Alexander E J Hoffman, Wim Temmerman, Emma Campbell, Alessandro Ali Damin, Ines Lezcano-Gonzalez, Andrew M Beale, Silvia Bordiga, Johan Hofkens, Veronique Van Speybroeck
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials. Journal of chemical theory and computation (2023)
Veronique Van Speybroeck
Following the dynamics of industrial catalysts under operando conditions. Proceedings of the National Academy of Sciences of the United States of America 121 (2) (2023)
Veronique Van Speybroeck
Following the dynamics of industrial catalysts under operando conditions. Proceedings of the National Academy of Sciences of the United States of America 121 (2) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Choongseok Chang, Volker L Deringer, Kalpana S Katti, Veronique Van Speybroeck, Christopher M Wolverton
Simulations in the era of exascale computing. Nature reviews. Materials 8 (5) (2023)
Sander Borgmans, Sven M J Rogge, Louis Vanduyfhuys, Veronique Van Speybroeck
OGRe: Optimal Grid Refinement Protocol for Accurate Free Energy Surfaces and Its Application in Proton Hopping in Zeolites and 2D COF Stacking. Journal of chemical theory and computation (2023)
Liesbeth De Bruecker, Matthias Filez, Veronique Van Speybroeck
On the Prediction of Spectroscopic Fingerprints of Co 2+ Complexes Relevant for the ZIF Nucleation Process. Inorganic chemistry (2023)
Ruben Goeminne, Louis Vanduyfhuys, Veronique Van Speybroeck, Toon Verstraelen
DFT-Quality Adsorption Simulations in Metal-Organic Frameworks Enabled by Machine Learning Potentials. Journal of chemical theory and computation (2023)
Veronique Van Speybroeck
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions. Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 381 (2250) (2023)
Choongseok Chang, Volker L Deringer, Kalpana S Katti, Veronique Van Speybroeck, Christopher M Wolverton
Simulations in the era of exascale computing. Nature reviews. Materials 8 (5) (2023)
Alexander E J Hoffman, Wim Temmerman, Emma Campbell, Alessandro Ali Damin, Ines Lezcano-Gonzalez, Andrew M Beale, Silvia Bordiga, Johan Hofkens, Veronique Van Speybroeck
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials. Journal of chemical theory and computation 20 (2) (2023)
Sander Borgmans, Sven M J Rogge, Juul S De Vos, Pascal Van Der Voort, Veronique Van Speybroeck
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks. Communications chemistry 6 (1) (2023)
Choongseok Chang, Volker L Deringer, Kalpana S Katti, Veronique Van Speybroeck, Christopher M Wolverton
Simulations in the era of exascale computing. Nature reviews. Materials 8 (5) (2023)
Veronique Van Speybroeck, Massimo Bocus, Pieter Cnudde, Louis Vanduyfhuys
Operando Modeling of Zeolite-Catalyzed Reactions Using First-Principles Molecular Dynamics Simulations. ACS catalysis 13 (17) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Alexander E J Hoffman, Wim Temmerman, Emma Campbell, Alessandro Ali Damin, Ines Lezcano-Gonzalez, Andrew M Beale, Silvia Bordiga, Johan Hofkens, Veronique Van Speybroeck
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials. Journal of chemical theory and computation 20 (2) (2023)
Maarten Debruyne, Sander Borgmans, Sambhu Radhakrishnan, Eric Breynaert, Henk Vrielinck, Karen Leus, Andreas Laemont, Juul S De Vos, Kuber Singh Rawat, Siebe Vanlommel, Hannes Rijckaert, Hadi Salemi, Jonas Everaert, Flore Vanden Bussche, Dirk Poelman, Rino Morent, Nathalie De Geyter, Pascal Van Der Voort, Veronique Van Speybroeck, Christian V Stevens
Engineering of Phenylpyridine- and Bipyridine-Based Covalent Organic Frameworks for Photocatalytic Tandem Aerobic Oxidation/Povarov Cyclization. ACS applied materials & interfaces (2023)
Xavier Deraet, Eline Desmedt, Ruben Van Lommel, Veronique Van Speybroeck, Frank de Proft
The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory. Physical chemistry chemical physics : PCCP (2023)
Alexander E J Hoffman, Wim Temmerman, Emma Campbell, Alessandro Ali Damin, Ines Lezcano-Gonzalez, Andrew M Beale, Silvia Bordiga, Johan Hofkens, Veronique Van Speybroeck
A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials. Journal of chemical theory and computation 20 (2) (2023)
Veronique Van Speybroeck
Following the dynamics of industrial catalysts under operando conditions. Proceedings of the National Academy of Sciences of the United States of America 121 (2) (2023)
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics. Nature communications 14 (1) (2023)
Sander Borgmans, Sven M J Rogge, Juul S De Vos, Pascal Van Der Voort, Veronique Van Speybroeck
Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks. Communications chemistry 6 (1) (2023)
Xiaoyu Tan, Sven Robijns, Raymond Thür, Quanli Ke, Niels De Witte, Aran Lamaire, Yun Li, Imran Aslam, Daan Van Havere, Thibaut Donckels, Tom R C Van Assche, Veronique Van Speybroeck, Michiel Dusselier, Ivo F J Vankelecom
Truly combining the advantages of polymeric and zeolite membranes for gas separations. Science (New York, N.Y.) 378 (6625) (2022)
Massimo Bocus, Louis Vanduyfhuys, Frank de Proft, Bert M Weckhuysen, Veronique Van Speybroeck
Mechanistic Characterization of Zeolite-Catalyzed Aromatic Electrophilic Substitution at Realistic Operating Conditions. JACS Au 2 (2) (2022)
Veronique Van Speybroeck, Guillaume Maurin
Materials for a changing planet. Nature materials (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Clément Jacob, Hajar Baguia, Amaury Dubart, Samuel Oger, Pierre Thilmany, Jérôme Beaudelot, Christopher Deldaele, Stefano Peruško, Yohann Landrain, Bastien Michelet, Samuel E Neale, Eugénie Romero, Cécile Moucheron, Veronique Van Speybroeck, Cédric Theunissen, Gwilherm Evano
A general synthesis of azetidines by copper-catalysed photoinduced anti-Baldwin radical cyclization of ynamides. Nature communications 13 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation 19 (1) (2022)
Xiaoyu Tan, Sven Robijns, Raymond Thür, Quanli Ke, Niels De Witte, Aran Lamaire, Yun Li, Imran Aslam, Daan Van Havere, Thibaut Donckels, Tom R C Van Assche, Veronique Van Speybroeck, Michiel Dusselier, Ivo F J Vankelecom
Truly combining the advantages of polymeric and zeolite membranes for gas separations. Science (New York, N.Y.) 378 (6625) (2022)
Liesbeth De Bruecker, Veronique Van Speybroeck
Influence of Number of Ligands and Point Group on the Electronic Structure of Co 2+ Aqua-Complexes. Inorganic chemistry (2022)
Liesbeth De Bruecker, Veronique Van Speybroeck
Influence of Number of Ligands and Point Group on the Electronic Structure of Co 2+ Aqua-Complexes. Inorganic chemistry 61 (51) (2022)
Julian A Steele, Tom Braeckevelt, Vittal Prakasam, Giedrius Degutis, Haifeng Yuan, Handong Jin, Eduardo Solano, Pascal Puech, Shreya Basak, Maria Isabel Pintor-Monroy, Hans Van Gorp, Guillaume Fleury, Ruo Xi Yang, Zhenni Lin, Haowei Huang, Elke Debroye, Dmitry Chernyshov, Bin Chen, Mingyang Wei, Yi Hou, Robert Gehlhaar, Jan Genoe, Steven De Feyter, Sven M J Rogge, Aron Walsh, Edward H Sargent, Peidong Yang, Johan Hofkens, Veronique Van Speybroeck, Maarten B J Roeffaers
An embedded interfacial network stabilizes inorganic CsPbI 3 perovskite thin films. Nature communications 13 (1) (2022)
Siebe Vanlommel, Alexander E J Hoffman, Sam Smet, Sambhu Radhakrishnan, Karel Asselman, C Vinod Chandran, Eric Breynaert, Christine E A Kirschhock, Johan A Martens, Veronique Van Speybroeck
How Water and Ion Mobility Affect the NMR Fingerprints of the Hydrated JBW Zeolite: A Combined Computational-Experimental Investigation. Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
Aran Lamaire, Maarten Cools-Ceuppens, Massimo Bocus, Toon Verstraelen, Veronique Van Speybroeck
Quantum Free Energy Profiles for Molecular Proton Transfers. Journal of chemical theory and computation (2022)
Xiaoyu Tan, Sven Robijns, Raymond Thür, Quanli Ke, Niels De Witte, Aran Lamaire, Yun Li, Imran Aslam, Daan Van Havere, Thibaut Donckels, Tom R C Van Assche, Veronique Van Speybroeck, Michiel Dusselier, Ivo F J Vankelecom
Truly combining the advantages of polymeric and zeolite membranes for gas separations. Science (New York, N.Y.) 378 (6625) (2022)
Xiaoyu Tan, Sven Robijns, Raymond Thür, Quanli Ke, Niels De Witte, Aran Lamaire, Yun Li, Imran Aslam, Daan Van Havere, Thibaut Donckels, Tom R C Van Assche, Veronique Van Speybroeck, Michiel Dusselier, Ivo F J Vankelecom
Truly combining the advantages of polymeric and zeolite membranes for gas separations. Science (New York, N.Y.) 378 (6625) (2022)
Chidharth Krishnaraj, Himanshu Sekhar Jena, Kuber Singh Rawat, Johannes Schmidt, Karen Leus, Veronique Van Speybroeck, Pascal Van Der Voort
Linker Engineering of 2D Imine Covalent Organic Frameworks for the Heterogeneous Palladium-Catalyzed Suzuki Coupling Reaction. ACS applied materials & interfaces 14 (45) (2022)
Sander Borgmans, Sven M J Rogge, Juul S De Vos, Christian V Stevens, Pascal Van Der Voort, Veronique Van Speybroeck
Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X-Ray Diffraction Protocol. Angewandte Chemie (International ed. in English) 60 (16) (2021)
Lik H Wee, Steven Vandenbrande, Sven M J Rogge, Jelle Wieme, Karel Asselman, Erika O Jardim, Joaquín Silvestre-Albero, Jorge A R Navarro, Veronique Van Speybroeck, Johan A Martens, Christine E A Kirschhock
Chlorination of a Zeolitic-Imidazolate Framework Tunes Packing and van der Waals Interaction of Carbon Dioxide for Optimized Adsorptive Separation. Journal of the American Chemical Society 143 (13) (2021)
Reisel Millán, Pieter Cnudde, Veronique Van Speybroeck, Mercedes Boronat
Mobility and Reactivity of Cu+ Species in Cu-CHA Catalysts under NH3-SCR-NOx Reaction Conditions: Insights from AIMD Simulations. JACS Au 1 (10) (2021)
Pieter Cnudde, Evgeniy A Redekop, Weili Dai, Natale G Porcaro, Michel Waroquier, Silvia Bordiga, Michael Hunger, Landong Li, Unni Olsbye, Veronique Van Speybroeck
Experimental and Theoretical Evidence for the Promotional Effect of Acid Sites on the Diffusion of Alkenes through Small-Pore Zeolites. Angewandte Chemie (International ed. in English) 60 (18) (2021)
Thomas D Bennett, Lee Brammer, François-Xavier Coudert, Jack D Evans, Michael Fischer, Andrew L Goodwin, Jianwen Jiang, Stefan Kaskel, Susumu Kitagawa, Simon Krause, Jet-Sing M Lee, Ryotaro Matsuda, Sven M J Rogge, Matthew R Ryder, Rochus Schmid, Andrew Tarzia, Monique Ann van der Veen, Veronique Van Speybroeck
Novel computational tools: general discussion. Faraday discussions 225 (0) (2021)
Yueting Sun, Sven M J Rogge, Aran Lamaire, Steven Vandenbrande, Jelle Wieme, Clive R Siviour, Veronique Van Speybroeck, Jin-Chong Tan
High-rate nanofluidic energy absorption in porous zeolitic frameworks. Nature materials 20 (7) (2021)
Julian A Steele, Eduardo Solano, Handong Jin, Vittal Prakasam, Tom Braeckevelt, Haifeng Yuan, Zhenni Lin, René de Kloe, Qiong Wang, Sven M J Rogge, Veronique Van Speybroeck, Dmitry Chernyshov, Johan Hofkens, Maarten B J Roeffaers
Texture Formation in Polycrystalline Thin Films of All-Inorganic Lead Halide Perovskite. Advanced materials (Deerfield Beach, Fla.) 33 (13) (2021)
Paul Iacomi, Ji Sun Lee, Louis Vanduyfhuys, Kyung Ho Cho, Pierre Fertey, Jelle Wieme, Dominique Granier, Guillaume Maurin, Veronique Van Speybroeck, Jong-San Chang, Pascal G Yot
Crystals springing into action: metal-organic framework CUK-1 as a pressure-driven molecular spring. Chemical science 12 (15) (2021)
Paulo G M Mileo, Sven M J Rogge, Maarten Houlleberghs, Eric Breynaert, Johan A Martens, Veronique Van Speybroeck
Interfacial study of clathrates confined in reversed silica pores. Journal of materials chemistry. A 9 (38) (2021)
Kim Phan, Steven De Meester, Katleen Raes, Karen De Clerck, Veronique Van Speybroeck
A Comparative Study on the Photophysical Properties of Anthocyanins and Pyranoanthocyanins. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (19) (2021)
Flore Vanden Bussche, Mariusz K Kaczmarek, Veronique Van Speybroeck, Pascal Van Der Voort, Christian V Stevens
Overview of N-Rich Antennae Investigated in Lanthanide-Based Temperature Sensing. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (25) (2021)
Chidharth Krishnaraj, Himanshu Sekhar Jena, Laurens Bourda, Andreas Laemont, Pradip Pachfule, Jérôme Roeser, C Vinod Chandran, Sander Borgmans, Sven M J Rogge, Karen Leus, Christian V Stevens, Johan A Martens, Veronique Van Speybroeck, Eric Breynaert, Arne Thomas, Pascal Van Der Voort
Strongly Reducing (Diarylamino)benzene-Based Covalent Organic Framework for Metal-Free Visible Light Photocatalytic H2O2 Generation. Journal of the American Chemical Society 142 (47) (2020)
Jeroen Bomon, Elias Van Den Broeck, Mathias Bal, Yuhe Liao, Sergey Sergeyev, Veronique Van Speybroeck, Bert F Sels, Bert U W Maes
Brønsted Acid Catalyzed Tandem Defunctionalization of Biorenewable Ferulic acid and Derivates into Bio-Catechol. Angewandte Chemie (International ed. in English) 59 (8) (2020)
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
Engineering a Highly Defective Stable UiO-66 with Tunable Lewis- Brønsted Acidity: The Role of the Hemilabile Linker. Journal of the American Chemical Society 142 (6) (2020)
I Lezcano-Gonzalez, E Campbell, Alexander E J Hoffman, M Bocus, I V Sazanovich, Michael Towrie, M Agote-Aran, Emma K Gibson, A Greenaway, Kristof De Wispelaere, Veronique Van Speybroeck, Andrew M Beale
Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts. Nature materials 19 (10) (2020)
Pieter Cnudde, Ruben Demuynck, Steven Vandenbrande, Michel Waroquier, German Sastre, Veronique Van Speybroeck
Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors. Journal of the American Chemical Society 142 (13) (2020)
Reisel Millán, Pieter Cnudde, Alexander E J Hoffman, Christian Wittee Lopes, Patricia Concepcion, Veronique Van Speybroeck, Mercedes Boronat
Theoretical and Spectroscopic Evidence of the Dynamic Nature of Copper Active Sites in Cu-CHA Catalysts under Selective Catalytic Reduction (NH3-SCR-NOx) Conditions. The journal of physical chemistry letters 11 (23) (2020)
Sven M J Rogge, Michel Waroquier, Veronique Van Speybroeck
Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals. Nature communications 10 (1) (2019)
Francesco Muniz-Miranda, Liesbeth De Bruecker, Arthur De Vos, Flore Vanden Bussche, Christian V Stevens, Pascal Van Der Voort, Kurt Lejaeghere, Veronique Van Speybroeck
Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes. The journal of physical chemistry. A 123 (32) (2019)
Julian A Steele, Handong Jin, Iurii N Dovgaliuk, Robert F Berger, Tom Braeckevelt, Haifeng Yuan, Cristina Martin, Eduardo Solano, Kurt Lejaeghere, Sven M J Rogge, Charlotte Notebaert, Wouter Vandezande, Kris Pieter Frans Janssen, Bart Goderis, Elke Debroye, Ya-Kun Wang, Yitong Dong, Dongxin Ma, Makhsud I Saidaminov, Hairen Tan, Zheng Hong Lu, Vadim Dyadkin, Dmitry Chernyshov, Veronique Van Speybroeck, Edward H Sargent, Johan Hofkens, Maarten B J Roeffaers
Thermal unequilibrium of strained black CsPbI3 thin films. Science (New York, N.Y.) 365 (6454) (2019)
Chiara Caratelli, Julianna Hajek, Evert Jan Meijer, Michel Waroquier, Veronique Van Speybroeck
Dynamic Interplay between Defective UiO-66 and Protic Solvents in Activated Processes. Chemistry (Weinheim an der Bergstrasse, Germany) 25 (67) (2019)
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
A Supramolecular View on the Cooperative Role of Brønsted and Lewis Acid Sites in Zeolites for Methanol Conversion. Journal of the American Chemical Society 141 (37) (2019)
Venkat Kapil, Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Veronique Van Speybroeck, Michele Ceriotti
Modeling the Structural and Thermal Properties of Loaded Metal-Organic Frameworks. An Interplay of Quantum and Anharmonic Fluctuations. Journal of chemical theory and computation 15 (5) (2019)
Aran Lamaire, Jelle Wieme, Sven M J Rogge, Michel Waroquier, Veronique Van Speybroeck
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5. The Journal of chemical physics 150 (9) (2019)
Jelle Wieme, Steven Vandenbrande, Aran Lamaire, Venkat Kapil, Louis Vanduyfhuys, Veronique Van Speybroeck
Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulation Perspective. ACS applied materials & interfaces 11 (42) (2019)
Sven M J Rogge, Senne Caroes, Ruben Demuynck, Michel Waroquier, Veronique Van Speybroeck, An Ghysels
The Importance of Cell Shape Sampling To Accurately Predict Flexibility in Metal-Organic Frameworks. Journal of chemical theory and computation 14 (3) (2018)
L Vanduyfhuys, Sven M J Rogge, Jelle Wieme, S Vandenbrande, G Maurin, M Waroquier, Veronique Van Speybroeck
Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals. Nature communications 9 (1) (2018)
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
Structure-performance descriptors and the role of Lewis acidity in the methanol-to-propylene process. Nature chemistry 10 (8) (2018)
Ruben Demuynck, Jelle Wieme, Sven M J Rogge, Karen D Dedecker, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
Protocol for Identifying Accurate Collective Variables in Enhanced Molecular Dynamics Simulations for the Description of Structural Transformations in Flexible Metal-Organic Frameworks. Journal of chemical theory and computation 14 (11) (2018)
Jelle Wieme, Kurt Lejaeghere, G Kresse, Veronique Van Speybroeck
Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks. Nature communications 9 (1) (2018)
Louis Vanduyfhuys, Steven Vandenbrande, Jelle Wieme, Michel Waroquier, Toon Verstraelen, Veronique Van Speybroeck
Extension of the QuickFF force field protocol for an improved accuracy of structural, vibrational, mechanical and thermal properties of metal-organic frameworks. Journal of computational chemistry 39 (16) (2018)
Julianna Hajek, Chiara Caratelli, Ruben Demuynck, Kristof De Wispelaere, Louis Vanduyfhuys, Michel Waroquier, Veronique Van Speybroeck
On the intrinsic dynamic nature of the rigid UiO-66 metal-organic framework. Chemical science 9 (10) (2018)
Jeroen Van der Mynsbrugge, Amber Janda, Li-Chiang Lin, Veronique Van Speybroeck, Martin Head-Gordon, Alexis T Bell
Understanding Brønsted-Acid Catalyzed Monomolecular Reactions of Alkanes in Zeolite Pores by Combining Insights from Experiment and Theory. Chemphyschem : a European journal of chemical physics and physical chemistry 19 (4) (2018)
Kevin Hendrickx, Jonas J Joos, Arthur De Vos, Dirk Poelman, And Philippe F Smet, Veronique Van Speybroeck, Pascal Van Der Voort, Kurt Lejaeghere
Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure. Inorganic chemistry 57 (9) (2018)
Steven Vandenbrande, Michel Waroquier, Veronique Van Speybroeck, Toon Verstraelen
Ab Initio Evaluation of Henry Coefficients Using Importance Sampling. Journal of chemical theory and computation 14 (12) (2018)
Ruben Demuynck, Sven M J Rogge, Louis Vanduyfhuys, Jelle Wieme, Michel Waroquier, Veronique Van Speybroeck
Efficient Construction of Free Energy Profiles of Breathing Metal-Organic Frameworks Using Advanced Molecular Dynamics Simulations. Journal of chemical theory and computation 13 (12) (2017)
Julianna Hajek, Bart Bueken, Michel Waroquier, Dirk De Vos, Veronique Van Speybroeck
The Remarkable Amphoteric Nature of Defective UiO-66 in Catalytic Reactions. ChemCatChem 9 (12) (2017)
Sven M J Rogge, Michel Waroquier, Veronique Van Speybroeck
Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal-Organic Frameworks. Accounts of chemical research 51 (1) (2017)