INPhINIT Incoming Fellowship – Virtual screening for new multifunctional Metal-Organic Frameworks
GROUP LEADER
Prof. Eliseo Ruiz Sabín
eliseo.ruiz@ub.edu
eliseo.ruiz@ub.edu
RESEARCH PRODUCT / RESEARCH GROUP
This is the Electronic Structure group’s homepage, a multidisciplinary research group carrying out theoretical research on bonding, electronic structure, shape and symmetry of molecules and solids, as well as on their relationships to chemical and physical properties.
POSITION DESCRIPTION
Research Project / Research Group Description
Metal-Organic Framework (MOFs) materials represent a new class of porous structures that have attracted a lot of interest from both, academic and industrial communities, over the last years. MOF materials have demonstrated so far its potential use in several fields, such as energy storage and transport, nanoelectronic devices, and gas sensing applications, among others. Because they can be evacuated, the crystal structure can be later refilled with different guest molecules that can interact with the framework, allowing its use in sieving and carbon capture devices. Due to their hybrid organic-inorganic nature, MOF materials allow for a greater degree of flexibility in terms of structural design, compared with other porous materials such as zeolites. Additionally, the use of inorganic components can add other less conventional properties to these materials, including magnetism or photoluminescence. Although much progress has been done, the rational design of new MOFs with predesign multifunctional properties (i.e, physical properties that can be modulated by guest molecules), such design involves a large degree of serendipity, and usually, the combination of properties is only achieved randomly. In this project, our main target is to develop new computer-assisted tools, including machine-learning protocols, that will accelerate the discovery of new MOF materials with predesign properties. In particular, major efforts will be devoted towards the in silico design of new photoluminescent MOFs with application in the field of sensing nanodevices, aiming to improve their selectivity and optical response, and also in the field of MOF materials with applications in proton coupled-electron transport processes, which are essential in the field of energy transport and storage devices. The outcome of such a project will provide with new guidelines that will be used to narrow down the synthetic efforts towards the tailored design of new multifunctional MOF materials.
Metal-Organic Framework (MOFs) materials represent a new class of porous structures that have attracted a lot of interest from both, academic and industrial communities, over the last years. MOF materials have demonstrated so far its potential use in several fields, such as energy storage and transport, nanoelectronic devices, and gas sensing applications, among others. Because they can be evacuated, the crystal structure can be later refilled with different guest molecules that can interact with the framework, allowing its use in sieving and carbon capture devices. Due to their hybrid organic-inorganic nature, MOF materials allow for a greater degree of flexibility in terms of structural design, compared with other porous materials such as zeolites. Additionally, the use of inorganic components can add other less conventional properties to these materials, including magnetism or photoluminescence. Although much progress has been done, the rational design of new MOFs with predesign multifunctional properties (i.e, physical properties that can be modulated by guest molecules), such design involves a large degree of serendipity, and usually, the combination of properties is only achieved randomly. In this project, our main target is to develop new computer-assisted tools, including machine-learning protocols, that will accelerate the discovery of new MOF materials with predesign properties. In particular, major efforts will be devoted towards the in silico design of new photoluminescent MOFs with application in the field of sensing nanodevices, aiming to improve their selectivity and optical response, and also in the field of MOF materials with applications in proton coupled-electron transport processes, which are essential in the field of energy transport and storage devices. The outcome of such a project will provide with new guidelines that will be used to narrow down the synthetic efforts towards the tailored design of new multifunctional MOF materials.
Job position description
We seek an enthusiastic and highly talented computational chemist or physicist that is willing to work in an international and interdisciplinary team of computational and theoretical chemists. The applicant should hold, or be close to completing, a degree or master degree in fields related to physics, chemistry or material sciences. Good verbal and written communication skills in English, and the ability to work well, both individually and as a member of a team, are required. Practical experience in the use of High-performance computers, Linux environments, coding as well as scripting will be positively valued. The electronic structure group is part of the Institut de Química Teòrica i Computacional (IQTC), a top-level research institute conducting interdisciplinary research on theoretical and computational chemistry that has been recently awarded by the “Maria de Maeztu” excellence distinction (MDM-2017-0767).
We seek an enthusiastic and highly talented computational chemist or physicist that is willing to work in an international and interdisciplinary team of computational and theoretical chemists. The applicant should hold, or be close to completing, a degree or master degree in fields related to physics, chemistry or material sciences. Good verbal and written communication skills in English, and the ability to work well, both individually and as a member of a team, are required. Practical experience in the use of High-performance computers, Linux environments, coding as well as scripting will be positively valued. The electronic structure group is part of the Institut de Química Teòrica i Computacional (IQTC), a top-level research institute conducting interdisciplinary research on theoretical and computational chemistry that has been recently awarded by the “Maria de Maeztu” excellence distinction (MDM-2017-0767).
OTHER RELEVANT WEBSITES
Prof Ruiz was awarded by the ICREA academia for his contributions in Experimental Sciences & Mathematics
https://memoir.icrea.cat/2017/academia_awardees/ruiz-sabin-eliseo/
Prof Ruiz was awarded by the ICREA academia for his contributions in Experimental Sciences & Mathematics
https://memoir.icrea.cat/2017/academia_awardees/ruiz-sabin-eliseo/