3 PhD positions in computational chemistry

30 Jan 2024
Job Information

Organisation/Company

University of Chemistry and Technology, Prague

Department

Department of Physical chemistry

Research Field

Chemistry » Computational chemistry

Researcher Profile

First Stage Researcher (R1)

Country

Czech Republic

Application Deadline

15 Apr 2024 - 00:00 (Europe/Prague)

Type of Contract

Other

Job Status

Full-time

Offer Starting Date

1 Sep 2024

Is the job funded through the EU Research Framework Programme?

Not funded by an EU programme

Is the Job related to staff position within a Research Infrastructure?

No

Offer Description

The group of Dr. Červinka at the University of Chemistry and Technology Prague, Czechia (Twitter: @CervinkaGroup, https://sites.google.com/view/cervinkagroup ) calls for a PhD student in the field of computational chemistry. This position is opened in connection to a JUNIOR STAR research project funded by the Czech Science Foundation.

Ab initio modeling of charge-carrier mobility in systems of organic semiconductors

Large structural and chemical variability of organic semiconductors raises the need for computational screening of key electronic parameters of the bulk phase, such as the band gap or the charge-carrier mobility. The latter property remains rather low for most existing organic semi-conductive materials when compared to the traditional inorganic crystalline platforms of the optoelectronic devices. Understanding relationships among the bulk structure, non-covalent interactions therein, electronic properties, conductivity, and the response of all such properties to temperature and pressure variation will greatly fasten the material research in the field of organic semiconductors. This thesis will employ the established electronic structure methods with periodic boundary conditions, as well as fragment-based ab initio methods to map the cohesion of bulk organic semiconductors with the charge-carrier mobility in both crystalline and amorphous structures of these materials. Detailed ab initio description of the impact of local structure variations, due to chemical substitution, thermal motion, or polymorphism on the conductivity of target materials will be targeted.

Ab initio refinement of cocrystal screening methods for active pharmaceutical ingredients

Modern formulations of drugs often rely on cocrystalline forms the crystal lattice of which is built from multiple chemical species, mainly an active pharmaceutical ingredient and another biocompatible compound being called a coformer in this context. These cocrystalline drug forms often exhibit higher solubility, stability or other beneficial properties when compared to crystals of pure active pharmaceutical ingredients. Since molecular materials tend to crystallize in single-component crystals rather than in cocrystals, the task of finding a suitable coformer for a given active pharmaceutical ingredient may be very tedious and labor demanding. To circumvent the costly experimental trial-and-error attempts, in silico methods can help to preselect a list of possible coformers offering a high probability of forming the cocrystal. Currently available methods focus on screening the electrostatic potential around the assessed molecules and empiric pairing of its maxima and minima for the individual molecules, which enables coformer screening with a fair accuracy for predominantly hydrogen-bonded molecules. This thesis will aim at incorporation of ab initio calculations of molecular interactions that will bring further improvements also for cocrystal screening of larger molecules with prevailing dispersion components of their interactions. Also the impacts of stoichiometry variations and of the spatial packing of the molecules in the cocrystal lattice will be newly considered, greatly enlarging the applicability range of the current cocrystal screening procedures.

Ab initio methods for the polymorph stability ranking for molecular crystals of organic semiconductors

Organic semiconductors represent a broad material class offering interesting properties such as potential biocompatibility, large structural variability, mechanical flexibility, or transparency. These promising properties, however, cannot outweigh insufficient conductivity of the organic matter when compared to crystalline silicon, which impedes wider spread of alternatives to the traditional inorganic platforms for optoelectronic devices. This work will concern development and applicability testing of quantum-chemical methods for modelling polymorphism of molecular crystals similar to relevant organic semiconductive materials. Larger molecular size, high degree of conjugation and frequent heterocyclic nature of the target molecules represent the challenges that the computational chemistry has to face in order to provide accurate description of molecular interactions in this field. Crystal structure prediction, accurate quantum-chemical treatment of the non-covalent interactions, their relationship to the bulk structure, and the stability ranking of individual polymorphs at various conditions will be targeted within this thesis. Finally, an interpretation of the impact of subtle variations of bulk structure on the charge-carrier mobility in organic semiconductors will be searched for.

Requirements

Research Field

Chemistry » Computational chemistry

Education Level

Master Degree or equivalent

Specific Requirements

• Highly motivated and responsible graduate student
• Master degree in physical chemistry, chemical physics, or computational chemistry
• Experience with performing first-principles crystal structure prediction or quantum-chemical calculations of cohesion of bulk materials is welcome
• Knowledge of Fortran, Matlab, Python, C++ or similar language is welcome.
• Excellent language skills and communication in English (level B2 or higher)
• Willingness to travel for conferences or internships abroad
• Ability to work both independently and to cooperate in a research team

Languages

ENGLISH

Level

Excellent

Research Field

Chemistry » Computational chemistry

Additional Information
Benefits

• Doctoral scholarship and a work contract
• Catering allowance
• Work in a dynamic young research team funded by a prestigious national grant
• Access to state-of-the-art computational hardware and software
• Mastering the automation of complex quantum-chemical simulation procedures

Additional comments

How to apply

Please send your CV, a motivation letter and a potential list of publications. Include also at least one contact reference being able to confirm your profile. Send all documents via email to [email protected]. Applications are accepted until April 15 or until the position is filled. Short-listed candidates will be invited to an online interview.

Work Location(s)

Number of offers available

3

Company/Institute

University of Chemistry and Technology, Prague

Country

Czech Republic

State/Province

Czech Republic

City

Prague

Postal Code

166 28

Street

Technická 5

Where to apply

E-mail

[email protected]

Contact

State/Province

Czech Republic

City

Praha

Website

https://sites.google.com/view/cervinkagroup

Street

Technická 5

Postal Code

166 28

E-Mail

[email protected]

STATUS: EXPIRED