基本信息
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Bio
RESEARCH INTERESTS
Nanoporous materials (Metal-Organic Frameworks, Zeolites,)
Photocatalysis (CO2 reduction)
Computational chemistry and crystal structure prediction
Surface chemistry, gas adsorption and separation
“Host-guest” interactions
SUMMARY
My research interests concern the computational chemistry of crystalline materials and the understanding of structure-properties relationships, in close conjunction with parallel experimental investigations. My research efforts relate to nanoporous materials (zeolites, hybrid organic-inorganic frameworks, MOFs, POMOFs) as tunable platforms to perform adsorption/separation processes, catalysis and photocatalysis. We use molecular level modeling, including both ab initio and force-field approaches, to gain a deeper insight into the atomic scale structure of existing or hypothetical crystalline edifices, with a special attention to what might induce specific properties, stabilize specific structures (template, organic linkers, linker’s substituents) and destabilize others, while elucidating processes occurring at the host-guest interface. With respect to metal-organic frameworks, a recent focus is to develop strategies for targeting new photocatalytic systems by taking advantage of MOFs modular nature to heterogenize and stabilize efficient molecular catalysts for the photoreduction of CO2. I also explore the computational design of bio-inspired materials combining MOFs’ porosity and enzymatic functionalities imported through the grafting of amino acids, and explore host-guest interactions using combined simulated annealing and Density Functional Theory calculations.
Research Interests
Papers共 129 篇Author StatisticsCo-AuthorSimilar Experts
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Hongmei Chen,Jean-Blaise Brubach,Ngoc-Huan Tran,Amanda L. Robinson,Ferdaous Ben Romdhane,Mathieu Fregnaux, Francesc Penas-Hidalgo,Albert Sole-Daura,Pierre Mialane,Marc Fontecave,Anne Dolbecq,Caroline Mellot-Draznieks
ACS APPLIED MATERIALS & INTERFACESno. 10 (2024): 12509-12520
Khadija Talbi, Francesc Penas-Hidalgo,Amanda L. Robinson,Philipp Gotico,Winfried Leibl,Pierre Mialane,Maria Gomez-Mingot,Marc Fontecave,Albert Sole-Daura,Caroline Mellot-Draznieks,Anne Dolbecq
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY (2024): 123681
Hongmei Chen,Jean-Blaise Brubach,Ngoc-Huan Tran,Amanda L. Robinson,Ferdaous Ben Romdhane,Mathieu Fregnaux, Francesc Penas-Hidalgo,Albert Sole-Daura,Pierre Mialane,Marc Fontecave,Anne Dolbecq,Caroline Mellot-Draznieks
ACS APPLIED MATERIALS & INTERFACESno. 10 (2024): 12509-12520
ACS APPLIED ENERGY MATERIALSno. 18 (2023): 9188-9195
ACS CATALYSISno. 7 (2023): 4193-4204
Ribal Jabbour,Christopher W. Ashling,Thomas C. Robinson,Arafat Hossain Khan,Dorothea Wisser,Pierrick Berruyer, Ashta Chandra Ghosh,Alisa Ranscht,David A. Keen,Eike Brunner, J. Canivet,Thomas D. Bennett,
Angewandte Chemieno. 44 (2023)
NANOSCALEno. 15 (2023): 7115-7125
ChemSusChemno. 24 (2022)
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