Description of the project:

Application of DFT, DFT/MM and microkinetic modeling to the study of reactions under ball-milling and other mechanochemical conditions

Tasks to be performed by the PhD student:

Bibliographical research, high performance calculations with DFT, prediction of reaction times with microkinetic modeling, writing of reports and publications, oral presentations.

Preferred skills or background:

Master degree in Chemistry, Physics or related topic. Experience on DFT calculations with Gaussian or similar code,

Description of the project: 

The project aims at streamlining the access to new molecular architectures by means of catalytic skeletal rearrangements. Such processes offer the advantage of enabling atom-economical transformations with control of the site-selectivity and diastereoselectivity of the process from simple precursors.

Tasks to be performed by the PhD student: The student will be involved in the following tasks:

(1) optimization of reaction conditions; (2) study of the reaction scope; (3) mechanistic studies to elucide the pathway by which the reactions take place; (4) application of the technology to late-stage diversification.

Preferred skills or background:

Experience in organometallic catalysis, optimization of reaction conditions and synthetic organic endeavors.

Description of the project: 

The project aims at functionalizing remote sp3 C-H bonds within an alkyl side chain of a simple hydrocarbon feedstock. The techniques is based on a dynamic displacement of a metal catalyst throughout a hydrocarbon backbone, with site-selectivity dictated by the ligand backbone and by the presence (or absence) of coordinating groups on the side chain.

Tasks to be performed by the PhD student: The student will be involved in the following tasks:

(1) optimization of reaction conditions; (2) study of the reaction scope; (3) mechanistic studies to elucide the pathway by which the reactions take place; (4) application of the technology to late-stage diversification

Preferred skills or background: 

Experience in organometallic catalysis, optimization of reaction conditions and synthetic organic endeavors.

Description of the project:

Fundamental understanding of the light initiated reactions in molecular systems.

Tasks to be performed by the PhD student:

• Synthesis of organic, inorganic or hybrid materials by standard laboratory procedures.
• Characterization of the structure and electrooptical properties of the material.
• Deposition of the prepared materials onto adequate supports.
• Analysis of the performance of the materials as charge transport materials or photoabsorbers in solar cells.
• Writing technical reports about the obtained results.
• Presentations of the results in seminars and technical meetings.

Preferred skills or background: 

Background in the synthesis of organic and inorganic materials and deposition techniques. Knowledge of characterization techniques such as spectroscopy, NMR, microscopy etc.

Description of the project:

Description of the project: The art of organic synthesis and reaction discovery relies on logic-guided thought processes that often involve hypovalent carbon reactive species and their corresponding stabilized equivalent forms. However, not all of the possible carbon reactive intermediates and their reactivity rules have attracted the same attention by the synthetic community. This is mainly because of the perception of the lack of synthetic utility and importantly, because of the challenges associated with controlling its extreme reactivity and lack of efficient sources. The main goal of this project is to invent and develop new chemical reactions based on equivalents of carbyne species –the monovalent carbon species–, and exploit them as molecular editing tools to reach previously unattainable chemical space with applications in natural product synthesis, organometallic chemistry, late-stage functionalization of complex molecular architectures, PET imaging and material science.

Tasks to be performed by the PhD student: 

The main task is to discover new synthetic concepts with through the activation of C-H and C-C bonds.

Preferred skills or background: 

We are looking for top-caliber PhD students with a Bachelor and Master Degrees in chemistry and a background in synthetic organic chemistry, catalysis or organometallic chemistry. The student will work in a state-of-the-art laboratory equipped with advance analytical tools (GC-MS, UHPLC-MS, SFC-MS), automated flash chromatography systems, photoreactors, electrochemistry kits, high-throughput experimentation facilities, etc.

Description of the project:

The project consists on the characterization of the energy/charge transfer mechanisms in hybrid nanoswimmers. For this purpose, different techniques will be used, including photoluminescence, thermoluminescence, cathodoluminescence, transient absorption spectroscopy and photoelectrochemistry. Therefore, the contribution of radiative and non-radiative processes on the capabilities of such nanoswimmers will be identified.

Tasks to be performed by the PhD student:

- Characterization of hybrid nanoswimmers by different spectroscopic techniques.

- Evaluation of the motion capabilities of hybrid nanoswimmers under different light exposure conditions.

- Tracking and identification of hybrid nanoswimmers under dark conditions.

Preferred skills or background:

Physical chemistry, materials science, physics.

Description of the project:

The project consists on the study of the photoactivity of optical rechargeable nanoswimmers, after initial light exposure. For this purpose, the interacions of these microswimmers with different chemical and biological agents wil be studied. Moreover, the generation of reactive oxygen species by electron paramagnetic resonance will be characterized as well. This will allow us to generate new knowledge about the efficiency of these nanoswimmers for relevant applications in the environmental and biomedical field.

Tasks to be performed by the PhD student:

- Assesment of ROS generation by the nanoswimmers under dark conditions.

- Evaluation of their photoactivity for degradation of persistent pollutants.

- Study of their capabilities for performing cargo capture and transport.

- Evaluation of the antibiofilm activity by the nanoswimmers.

Preferred skills or background:

Nanotechnology, microbiology, physical chemistry.

Description of the project:

The project consists of the development and characterization of hybrid luminescent nanomotors based on material heterojunctions. The monitoring of their motion modes and interactions, after a pre-charging step, will be investigated as well.

Tasks to be performed by the PhD student:

- Motion and tracking analysis of self-propelled nanomotors.

- Understanding of their motion behaviours under different experimental conditions.

- Simulation of electrical and flow fields generated around the particles.

Preferred skills or background:

Active matter, fluid mechanics, 2D simulations, and physics.

Description of the project:

Preparation of organic ligands and transition metal redox catalysts for the generation of solar fuels.

Tasks to be performed by the PhD student:

- Syntheis and purificaction of organic compounds and their transition metal comeplexes.

- Analytic and spectroscopic characterization of ligands and complexes.

- Descriptinof their redox properties.

Preferred skills or background:

- Degree and Masters in Chemistry.

- Strong organic synthesis background.

Description of the project:

The overarching goal of the project is to develop stimuli-responsive polymeric materials, namely plastics that change properties upon application of external stimuli. In particular, this project focuses on developing smart plastics that can sense and "communicate" the exposure to light of an appropriate wavelenght and, more importantly, the application of mechanical force. The force-sensing capability can be achieved by covalently incorporating mechanophores, molecules that possess chemical bonds labile to mechanical force, into macromolccules.

Our research group develops mechanophores that communicate the application of mechanical force on polymers (in solid state or in solution) through color changes (absorption of light in the visible) or through fluorescence. Depending on the design of the mechanophore being used, the force-sensing function can be further exploited to activate latent chemical functions (such as catalysis, release of pharmacologically active molecules, induce pH changes, ...) or induce changes on the mechanical properties of the material (strain/stress-strengthening behavior, for example).

In the context of this project, we are particularly interested in developing two research applications that exploit the mechanical stimulation of polymers:

1) Converting atmospheric moisture into fresh water (i.e., atmospheric water harvesting).

2) Inducing the complete depolymerization of plastics into its basic constituents (monomers or building blocks) (i.e., closed-loop recycling).

Tasks to be performed by the PhD student:

• Synthesis of photoresponsive small molecules
• Study of the structure-property relationships on the photoswitching behavior
• Incorporation of the latter in polymer materials via different polymerization techniques (UV curing, RAFT, ATRP, click chemistry, …)
• Characterization of the thermal and mechanical properties of the realized polymer materials (techniques: DSC, TGA, DMA; tensile properties, …)
• Investigation of the responsive behaviour of these polymers upon irradiation with light, and under mechanical deformation (with a in house built setup that combines instruments providing optical and mechanical properties)
• Update the group/supervisor on latest results in the form of presentation and written reports
• Active participation in discussion meetings and brainstorming sessions.

Preferred skills or background:

• Masters degree in Chemistry or Polymer Chemistry
• Previous experience in synthesis of macromolecules or small organic molecules, and/or background in photoswitches, supramolecular chemistry, or physical organic chemistry.
• Ability to work independently but also in teams, due to the interdisciplinarity of the project.
• At least an intermediate level of English (B1 or higher).
• Willingness to undergo a robust training in soft skills (e.g., scientific writing and communication) and mentoring (e.g., organization skills and career planning), which the supervisor commits to provide.

Description of the project:

The objective is to investigate electrochemical anodes working in the gas phase (no liquid electrolyte) able to oxide methane to methanol with water vapor as a source of protons and oxygen.

Tasks to be performed by the PhD student:

Synthesis of solid state catalysts. Processing of electrodes. Structural and electrochemical characterization. Analysis of products.

Preferred skills or background: 

Inorganic and analytical chemistry. Solid-state synthesis. Electrochemistry.

Description of the project:

Preparation of transition metal complexes as redox catalysts for the generation of solar fuels

Tasks to be performed by the PhD student:

- Synthesis and purification of organic compounds and their transition metal complexes.

- Analytic and spectroscopic characterization of ligands and complexes

- Description of their redox properties

Preferred skills or background:

- Degree and Masters in Chemistry.

- Strong synthesis background.

Description of the project:

The research will focus on designing new catalysts to transform CO2 into fuels in the research group of Prof. J. Lloret-Fillol.

The development of greener production methods is critical to ensure a future sustainable society. On this ground, photo and electrochemical processes can be powered by renewal energy sources (sunlight, wind, etc..) to transform abundant molecules (water, CO2, etc..) to produce synthetic fuels. Still, our understanding of these processes is limited, and mechanistic studies are essential to design more active and selective catalysts.

In this context, the project's objective will be to develop a robust, effective, and well-defined catalyst, guided by rational design and automatization. Mechanistic studies will be performed by a combination of electrochemistry, advanced spectroscopy, and labeling.

Tasks to be performed by the PhD student:

The project will involve training in synthesis under strictly controlled conditions, advanced spectroscopy, computational chemistry, mechanistic investigations and automatization of chemical processes.

The Ph.D. program at ICIQ also has additional training in technical and soft skills designed to ensure a successful career: weekly scientific seminars, hands-on training in the use of state-of-the-art scientific instrumentation, IP management, entrepreneurship, research integrity, knowledge and technology transfer, grant’s applications, project management, communication skills and career development.

Preferred skills or background:

The candidate must have a degree in chemistry or chemical engineering be highly motivated, responsible, creative, and responsible. In addition, the knowledge on organic, inorganic and computational chemistry will be evaluated. Good written and oral communication skills in English are required.

Description of the project:

Description of the project: The research will focus on progressing towards automatization for designing new catalysts to transform CO2 into fuels and will be developed at the Prof. J. Lloret-Fillol research group.

Join our team to revolutionize the way we study electrocatalytic reactions. We are seeking highly motivated individuals to work on our cutting-edge PhD project, where we will develop an alternative methodology for robotic autonomous analysis of these reactions, with a focus on CO2 reduction reaction to fuels. We will first use molecular catalysts to gain a deeper understanding of the underlying mechanisms, and then use high entropic metal amalgama nanoparticles to develop highly robust catalysts. By producing a vast amount of multivariate and multi-dimensional data, we will gain a deeper understanding of catalytic performance and speed up the discovery of new catalysts. This data will be machine-readable and available for advanced data mining and machine learning techniques using neural networks. Be a part of this exciting journey and apply today!

Tasks to be performed by the PhD student:

The project will involve training in synthesis under strictly controlled conditions, advanced spectroscopy, computational chemistry, mechanistic investigations and automatization of chemical processes.

The Ph.D. program at ICIQ also has additional training in technical and soft skills designed to ensure a successful career: weekly scientific seminars, hands-on training in the use of state-of-the-art scientific instrumentation, IP management, entrepreneurship, research integrity, knowledge and technology transfer, grant’s applications, project management, communication skills and career development.

Preferred skills or background:

The candidate must have a degree in chemistry or chemical engineering be highly motivated, responsible, creative, and responsible. In addition, the knowledge on organic, inorganic and computational chemistry will be evaluated. Good written and oral communication skills in English are required.

Description of the project:

The aim of the project is to derive Graph Neural Networks to accelerate the search of materials for energy related transformations like CO₂ reduction and thus improve our abilities in abating climate change.

Tasks to be performed by the PhD student:

Bibliography analysis, Density Functional Theory simulations, Database generation and cleaning, Analysis of the data, Development of the Neural Networks, Writing code, Writing drafts of articles, Figures and write their PhD dissertation.

Preferred skills or background:

- Physics or Physical Chemistry

- Data Science

- Python

- English

Description of the project: 

The aim of the project is to generate new algorithms to automatize the analysis of experimental data and obtain and build models to extract quantitative information from these experiments that can be directly compared to atomistic 3D models.

Tasks to be performed by the PhD student:

Bibliography analysis, Development of ML models and their deployment, Density Functional Theory simulations, Database generation and cleaning, Analysis of the data, Writing code, Writing drafts of articles, Figures and write their PhD dissertation.

Preferred skills or background:

- Data Science

- Physics or Physical Chemistry

- Python

- English