- ORCID iD
- 0000-0003-4493-5708
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OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
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Additivity of atomic strain fields as a tool to strain-engineering phase-stabilized CsPbI3 perovskites
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MicMec : developing the micromechanical model to investigate the mechanics of correlated node defects in UiO-66
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Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework
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MOFs for long-term gas storage : exploiting kinetic trapping in ZIF-8 for on-demand and stimuli-controlled gas release
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Absorbing stress via molecular crumple zones : strain engineering flexibility into the rigid UiO-66 material
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Microscopic linker distribution in mixed-linker zeolitic imidazolate frameworks via computational raman spectroscopy : implications for gas separation
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ReDD-COFFEE : a ready-to-use database of covalent organic framework structures and accurate force fields to enable high-throughput screenings
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Computational modelling of MOF mechanics : from elastic behaviour to phase transformations
(2023) Mechanical behaviour of metal : organic framework materials. In Inorganic materials 12. p.113-204 -
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Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks
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An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films
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Accurately determining the phase transition temperature of CsPbI3 via random-phase approximation calculations and phase-transferable machine learning potentials
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How reproducible are surface areas calculated from the BET equation?
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Tunable electrical conductivity of flexible metal-organic frameworks
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The micromechanical model to computationally investigate cooperative and correlated phenomena in metal–organic frameworks
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Perspectives on the influence of crystal size and morphology on the properties of porous framework materials
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Interfacial study of clathrates confined in reversed silica pores
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Large-scale molecular dynamics simulations reveal new insights into the phase transition mechanisms in MIL-53(Al)
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Towards modeling spatiotemporal processes in metal–organic frameworks
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High-rate nanofluidic energy absorption in porous zeolitic frameworks
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Hydrogen clathrates : next generation hydrogen storage materials
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Chlorination of a zeolitic-imidazolate framework tunes packing and van der Waals interaction of carbon dioxide for optimized adsorptive separation
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Novel computational tools : general discussion
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Texture formation in polycrystalline thin films of all‐inorganic lead halide perovskite
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Quantifying the likelihood of structural models through a dynamically enhanced powder X-ray diffraction protocol
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Strongly reducing (Diarylamino)benzene-based covalent organic framework for metal-free visible light photocatalytic H2O2 generation
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Charting the metal-dependent high-pressure stability of bimetallic UiO-66 materials
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals
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Structure-mechanical stability relations of metal-organic frameworks via machine learning
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Pillared-layered metal-organic frameworks for mechanical energy storage applications
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Thermal unequilibrium of strained black CsPbI3 thin films
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Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations
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The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)
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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes
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Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
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Derivation and application of a reliable procedure to computationally model the mechanical stability of rigid and flexible metal-organic frameworks
(2018) -
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Influence of a confined methanol solvent on the reactivity of active sites in UiO-66
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The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
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Elucidating the vibrational fingerprint of the flexible metal-organic framework MIL-53(Al) using a combined experimental/computational approach
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Thermodynamic insight into stimuli-responsive behaviour of soft porous crystals
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Reliably modeling the mechanical stability of rigid and flexible metal-organic frameworks
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Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
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Metal-organic and covalent organic frameworks as single-site catalysts
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Theoretical tool box for a better catalytic understanding
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Orthogonal band gap engineering in Zr based MOFs
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Acidity constant (pKa) calculation of large solvated dye molecules : evaluation of two advanced molecular dynamics methods
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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
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Exploring the flexibility of MIL-47(V)-type materials using force field molecular dynamics simulations
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A comparison of barostats for the mechanical characterization of metal-organic frameworks
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Semi-analytical mean-field model for predicting breathing in metal–organic frameworks