Research Explorer

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Researcher

Sven Rogge

Awards & Distinctions

54 Results

2024

High-throughput screening of covalent organic frameworks for carbon capture using machine learning

Juul De VosSiddharth RavichandranSander BorgmansLouis VanduyfhuysPascal Van Der VoortSven RoggeVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

Theoretical understanding and insights on flexible metal–organic frameworks

Louis VanduyfhuysM. WahiduzzamanSven RoggeG. MaurinVeronique Van Speybroeck

Bookchapter in Flexible metal–organic frameworks : structural design, synthesis and properties

2023

Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material

Sven RoggeSander BorgmansVeronique Van Speybroeck

A1 Journal Article in MATTER

Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites

Jos TeunissenTom BraeckeveltIrina SkvortsovaJinhui GuoBapi PradhanElke DebroyeMaarten B. J. RoeffaersJohan HofkensSandra Van AertSara Bals et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Computational modelling of MOF mechanics : from elastic behaviour to phase transformations

Bookchapter in Mechanical behaviour of metal : organic framework materials

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Sander BorgmansSven RoggeJuul De VosPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in COMMUNICATIONS CHEMISTRY

In-depth computational characterization of the structure and dynamics in covalent organic frameworks

Sander BorgmansVeronique Van SpeybroeckSven Rogge

MOFs for long-term gas storage : exploiting kinetic trapping in ZIF-8 for on-demand and stimuli-controlled gas release

Karsten HeinzSven RoggeAndreas Kalytta-MewesDirk VolkmerHana Bunzen

A1 Journal Article in INORGANIC CHEMISTRY FRONTIERS

MicMec : developing the micromechanical model to investigate the mechanics of correlated node defects in UiO-66

Joachim VandewalleJuul De VosSven Rogge

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation

Alexander HoffmanJoão MarreirosSven RoggeRob AmelootVeronique Van Speybroeck

A1 Journal Article in ACS APPLIED NANO MATERIALS

OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking

Sander BorgmansSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework

Kirill TitovMatthew R. RyderAran LamaireZhixin ZengAbhijeet K. ChaudhariJames TaylorE. M. MahdiSven RoggeSanghamitra MukhopadhyaySvemir Rudic et al.

A1 Journal Article in PHYSICAL REVIEW MATERIALS

ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings

Juul De VosSander BorgmansPascal Van Der VoortSven RoggeVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

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

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Julian A. SteeleTom BraeckeveltVittal PrakasamGiedrius DegutisHaifeng YuanHandong JinEduardo SolanoPascal PuechShreya BasakMaria Isabel Pintor-Monroy et al.

A1 Journal Article in NATURE COMMUNICATIONS

How reproducible are surface areas calculated from the BET equation?

Johannes W. M. OsterriethJames RampersadDavid MaddenNakul RampalLuka SkoricBethany ConnollyMark D. AllendorfVitalie StavilaJonathan L. SniderRob Ameloot et al.

A1 Journal Article in ADVANCED MATERIALS

Tunable electrical conductivity of flexible metal-organic frameworks

Sanggyu ChongSven RoggeJihan Kim

A1 Journal Article in CHEMISTRY OF MATERIALS

2021

Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation

Lik H. WeeSteven VandenbrandeSven RoggeJelle WiemeKarel AsselmanErika O. JardimJoaquin Silvestre-AlberoJorge A. R. NavarroVeronique Van SpeybroeckJohan A. Martens et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

High-rate nanofluidic energy absorption in porous zeolitic frameworks

Yueting SunSven RoggeAran LamaireSteven VandenbrandeJelle WiemeClive R. SiviourVeronique Van SpeybroeckJin-Chong Tan

A1 Journal Article in NATURE MATERIALS

Hydrogen clathrates : next generation hydrogen storage materials

Anshul GuptaGino V. BaronPatrice PerreaultSilvia LenaertsRadu-George CiocarlanPegie CoolPaulo Mendonça MileoSven RoggeVeronique Van SpeybroeckGeert Watson et al.

A1 Journal Article in ENERGY STORAGE MATERIALS

Interfacial study of clathrates confined in reversed silica pores

Paulo Mendonça MileoSven RoggeMaarten HoulleberghsEric BreynaertJohan A. MartensVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)

Sander VandenhauteSven RoggeVeronique Van Speybroeck

A1 Journal Article in FRONTIERS IN CHEMISTRY

Novel computational tools : general discussion

Thomas D. BennettLee BrammerFrancois-Xavier CoudertJack D. EvansMichael FischerAndrew L. GoodwinJianwen JiangStefan KaskelSusumu KitagawaSimon Krause et al.

Editorial material

Perspectives on the influence of crystal size and morphology on the properties of porous framework materials

Claire L. HobdaySimon KrauseSven RoggeJack D. EvansHana Bunzen

A1 Journal Article in FRONTIERS IN CHEMISTRY

Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol

Sander BorgmansSven RoggeJuul De VosChristian StevensPascal Van Der VoortVeronique Van Speybroeck

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Texture formation in polycrystalline thin films of all‐inorganic lead halide perovskite

Julian A. SteeleEduardo SolanoHandong JinVittal PrakasamTom BraeckeveltHaifeng YuanZhenni LinRené KloeQiong WangSven Rogge et al.

A1 Journal Article in ADVANCED MATERIALS

The micromechanical model to computationally investigate cooperative and correlated phenomena in metal–organic frameworks

A1 Journal Article in FARADAY DISCUSSIONS

Towards modeling spatiotemporal processes in metal–organic frameworks

Veronique Van SpeybroeckSander VandenhauteAlexander HoffmanSven Rogge

A1 Journal Article in TRENDS IN CHEMISTRY

2020

Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials

Sven RoggePascal G. YotJannick JacobsenFrancesco Muniz-MirandaSteven VandenbrandeJonas GoschVanessa OrtizInes E. CollingsSabine Devautour-VinotGuillaume Maurin et al.

A1 Journal Article in ACS MATERIALS LETTERS

Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation

Chidharth KrishnarajHimanshu JenaLaurens BourdaAndreas LaemontPradip PachfuleJérôme RoeserC. Vinod ChandranSander BorgmansSven RoggeKaren Leus et al.

A1 Journal Article in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2019

Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations

Simon BailleulSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in CHEMCATCHEM

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

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

Aran LamaireJelle WiemeSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL PHYSICS

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

Jelle WiemeSven RoggePascal G YotLouis VanduyfhuysSu-Kyung LeeJong-San ChangMichel WaroquierGuillaume MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF MATERIALS CHEMISTRY A

Structure-mechanical stability relations of metal-organic frameworks via machine learning

Peyman Z. MoghadamSven RoggeAurelia LiChun-Man ChowJelle WiemeNoushin MoharramiMarta Aragones-AngladaGareth ConduitDiego A. Gomez-GualdronVeronique Van Speybroeck et al.

A1 Journal Article in MATTER

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

Alexander HoffmanJelle WiemeSven RoggeLouis VanduyfhuysVeronique Van Speybroeck

A1 Journal Article in Z. Krist.-Cryst. Mater.

Thermal unequilibrium of strained black CsPbI3 thin films

Julian A. SteeleHandong JinIurii DovgaliukRobert F. BergerTom BraeckeveltHaifeng YuanCristina MartinEduardo Solano MinuesaKurt LejaeghereSven Rogge et al.

A1 Journal Article in SCIENCE

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

Sven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2018

Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks

Sven RoggeVeronique Van SpeybroeckToon Verstraelen

Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach

Alexander HoffmanLouis VanduyfhuysIrena NevjesticJelle WiemeSven RoggeHannes DepauwPascal Van Der VoortHenk VrielinckVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara CaratelliJulianna HajekSven RoggeSteven VandenbrandeEvert Jan MeijerMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

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

Ruben DemuynckJelle WiemeSven RoggeKaren DedeckerLouis VanduyfhuysMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks

Sven RoggeSenne CaroesRuben DemuynckMichel WaroquierVeronique Van SpeybroeckAn Ghysels

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals

Louis VanduyfhuysSven RoggeJelle WiemeSteven VandenbrandeG MaurinMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in NATURE COMMUNICATIONS

2017

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben DemuynckSven RoggeLouis VanduyfhuysJelle WiemeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

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

Sven RoggeA. BavykinaJulianna HajekH. GarciaA. I. Olivos-SuarezA. Sepulveda-EscribanoA. VimontG. CletP. BazinF. Kapteijn et al.

A1 Journal Article in CHEMICAL SOCIETY REVIEWS

Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks

Sven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in ACCOUNTS OF CHEMICAL RESEARCH

Theoretical tool box for a better catalytic understanding

Michel WaroquierKristof De WispelaereJulianna HajekSven RoggeJeroen Van der MynsbruggeVeronique Van Speybroeck

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

2016

Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods

Thierry De MeyerBernd EnsingSven RoggeKaren De ClerckEvert Jan MeijerVeronique Van Speybroeck

A1 Journal Article in CHEMPHYSCHEM

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

Jelle WiemeLouis VanduyfhuysSven RoggeMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Orthogonal band gap engineering in Zr based MOFs

Arthur De VosKevin HendrickxSven RoggeKurt LejaeghereVeronique Van Speybroeck

Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Sven RoggeJelle WiemeLouis VanduyfhuysSteven VandenbrandeGuillaume MaurinToon VerstraelenMichel WaroquierVeronique Van Speybroeck

A1 Journal Article in CHEMISTRY OF MATERIALS

2015

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

Sven RoggeLouis VanduyfhuysAn GhyselsMichel WaroquierToon VerstraelenG MaurinVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Semi-analytical mean-field model for predicting breathing in metal–organic frameworks

Louis VanduyfhuysAn GhyselsSven RoggeRuben DemuynckVeronique Van Speybroeck

A1 Journal Article in MOLECULAR SIMULATION