Dr Tahereh Nematiaram

Strathclyde Chancellor's Fellow

Pure and Applied Chemistry


Personal statement

I obtained my PhD in Nanophysics and Photonics from the University of Grenoble Alpes under the supervision of Prof. Didier Mayou and Prof. Asghar Asgari working on "Nonequilibrium Modelling of Solar Cells: Quantum Effects at the Nanoscale Level". During my PhD, I joined the group of Prof. Matthias Ernzerhof at the University of Montréal as a Visiting Scholar and got exposed to Quantum Chemistry through one of the leading scientists in the field.

To pursue my interest in cross-disciplinary and multi-methodology research, I then joined the group of Prof. Alessandro Troisi, Materials Innovation Factory - University of Liverpool, as a Postdoctoral Research Associate to work on "Computer Aided Materials Discovery". In my postdoctoral career, I was the first to demonstrate the ability to perform high-throughput virtual screening by combining chemical databases and advanced physical models. This initiative was of such importance that my work now constitutes the foundation ground of the DIADEM Materials Discovery Platform (https://www.diadem-project.eu/).

In December 2022, I further advanced my academic journey by accepting the position of Chancellor's Fellow in the Materials & Computational Chemistry division within the Department of Pure and Applied Chemistry at the University of Strathclyde.

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Area of Expertise

  • Developing Physical Models
  • Theoretical and Computational Chemistry
  • High-Throughput Virtual Screening
  • Data-Driven Materials Discovery
  • Materials Design Strategies

Prize And Awards

L'Oreal-UNESCO for Women in Science Rising Talents Award (Highly Commended Candidate)
Best Poster Prize - The Leverhulme Research Centre for Functional Materials Design Symposium
Best Talk Prize - TYC IWOM2021
PhD Scholarship

More prizes and awards


Certified Mental Health First Aider (MHFA England)

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The conductance isotope effect in oligophenylene imine molecular wires depends on the number and spacing of 13C-labeled phenylene rings
Colin-Molina Abraham, Nematiaram Tahereh, Man Hong Cheung Andy, Troisi Alessandro, Frisbie C Daniel
ACS Nano Vol 18, pp. 7444-7454 (2024)
Quantitative hole mobility simulation and validation in substituted acenes
Vong Daniel, Nematiaram Tahereh, Dettmann Makena A,, Murrey Tucker L, Cavalcante Lucas S R, Gurses Sadi M, Radhakrishnan Dhanya, Daemen Luke L, Anthony John E, Koski Kristie J, Kronawitter Coleman X, Troisi Alessandro, Moulé Adam J
Journal of Physical Chemistry Letters Vol 13, pp. 5530–5537 (2022)
Feasibility of p-doped molecular crystals as transparent conductive electrodes via virtual screening
Nematiaram Tahereh, Troisi Alessandro
Chemistry of Materials Vol 34, pp. 4050–4061 (2022)
Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
Omar Ömer H, Nematiaram Tahereh, Troisi Alessandro, Padula Daniele
Scientific Data Vol 9 (2022)
High-throughput virtual screening for organic electronics : a comparative study of alternative strategies
Omar Ömer H, del Cueto Marcos, Nematiaram Tahereh, Troisi Alessandro
Journal of Materials Chemistry C Vol 9, pp. 13557-13583 (2021)
Bright Frenkel excitons in molecular crystals : a survey
Nematiaram Tahereh, Padula Daniele, Troisi Alessandro
Chemistry of Materials, pp. 3368–3378 (2021)

More publications

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Research Interests

I am a theoretician specialising in the development of methods that combine novel physical models with computational screening to identify advanced materials with targeted properties, determine the realistic physical limits to such properties, and drive practical materials (inverse) design strategies. Currently, my research is focused on:

  • Computational discovery and design of functional molecules and materials 
  • Charge transport properties of molecular semiconductors 
  • Optical properties of organic molecules and solids 
  • Crystal structure prediction of rigid conjugated molecules 


Professional Activities

16th International conference on materials chemistry (MC16)
M.Chem. and M.Sci. Research Project Examination
Becoming a Strathclyde Supervisor: Part of the Strathclyde Supervisor Development Programme
Building a Successful Research Career
Innovations in Large Area Electronics
Frontiers in Chemistry (Journal) (External organisation)

More professional activities


Industrial Case Account - University of Strathclyde 2023 | Smith, Melissa
Tuttle, Tell (Principal Investigator) Nematiaram, Tahereh (Co-investigator) Smith, Melissa (Research Co-investigator)
01-Jan-2024 - 01-Jan-2028

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Dr Tahereh Nematiaram
Strathclyde Chancellor's Fellow
Pure and Applied Chemistry

Email: tahereh.nematiaram@strath.ac.uk
Tel: 548 4189