Research Explorer

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Project

3D strain fields for functional 4D material design: A unifying computational protocol to tune the phase stability of strain-engineered nanostructured materials

Outputs and Outcomes

Publications

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

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 BalsSven RoggeVeronique Van Speybroeck et al.

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

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

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

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

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

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

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

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