- 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