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.

Expertise

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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

People's Choice Poster Prize: Recipient; 19/6/2025
Fellow of The Higher Education Academy (FHEA): Recipient; 2024
Best Poster Prize - The Leverhulme Research Centre for Functional Materials Design Symposium: Recipient; 2022
L'Oreal-UNESCO for Women in Science Rising Talents Award (Highly Commended Candidate): Recipient; 2022
Best Talk Prize - TYC IWOM2021: Recipient; 2021
PhD Scholarship: Recipient; 2014

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Qualifications

Certified Mental Health First Aider (MHFA England)

Publications

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Publications

Artificial intelligence in the discovery and design of molecular semiconductors : a systematic review: Zollner Malin, Moshfeghi Yashar, Nematiaram Tahereh; Digital Discovery Vol 5, pp. 1037-1067 (2026); https://doi.org/10.1039/D5DD00552C
Learning the limits : how data, diversity, and representation control machine-learning predictions of reorganisation energy: Zollner Malin, Moshfeghi Yashar, Nematiaram Tahereh; Journal of Materials Chemistry. C (2026); https://doi.org/10.1039/D5TC04408A
Balancing accuracy and generalisability for predicting hole and electron reorganisation energy of next Generation organic semiconductors: Zollner Malin, Moshfeghi Yashar, Nematiaram Tahereh; RSC Theoretical Chemistry Graduate Student Meeting 2025 (2025)
Inverting singlet–triplet gaps by design: Rivera Blair Lucas, Nematiaram Tahereh; Journal of Materials Chemistry C Vol 13, pp. 17769-17779 (2025); https://doi.org/10.1039/D5TC01873K
Balancing accuracy and generalisability for predicting hole and electron reorganisation energy of next generation organic semiconductors: Zollner Malin, Moshfeghi Yashar, Nematiaram Tahereh; Doctoral School Multidisciplinary Symposium (DSMS) 2025 (2025)
Impact of Dataset Diversity on Machine Learning Prediction of Reorganisation Energies in Organic Semiconductors: Zollner Malin, Nematiaram Tahereh, Moshfeghi Yashar; Scottish Computational Chemistry Symposium 2025 (2025)

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Research

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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

Doctoral School Multidisciplinary Symposium (DSMS) 2025: Speaker; 28/8/2025
AIchemy Annual Conference: Participant; 3/2025
AIchemy 2025 – Best Poster Award Referee: Examiner; 3/2025
PhD Examiner: Jonathan Conn: Examiner; 3/2025
Strategic Themes: EPSRC Critical Mass Programmes to Drive a Sustainable Future: Participant; 30/1/2025
How To Use New Semiconductor Data in the CSD for Research and Design: Speaker; 21/11/2024

More professional activities

Projects

Accelerating Crystal Structure Prediction for Organic Semiconductors through Motif-Constrained Search: Nematiaram, Tahereh (Principal Investigator); 30-Jan-2025 - 29-Jan-2026
BenchmarkSet-500: High-Accuracy Excited-State Reference Data for Organic Semiconductors (PSDI): Nematiaram, Tahereh (Principal Investigator); 01-Jan-2025 - 31-Jan-2026
Industrial Case Account - University of Strathclyde 2023 | Myasnikov, Nikita: Tuttle, Tell (Principal Investigator) Nematiaram, Tahereh (Co-investigator) Myasnikov, Nikita (Research Co-investigator); 01-Jan-2024 - 01-Jan-2028
Functional Materials Discovery Using Artificial Intelligence: Zollner, Malin (Researcher) Nematiaram, Tahereh (Principal Investigator) Moshfeghi, Yashar (Principal Investigator); A research project aimed at discovering new functional materials, with a focus on small-molecule organic semiconductors, through machine learning and high-throughput screening to advance sustainable and innovative technologies—supporting applications such as organic photovoltaics for clean energy and medical biosensors for next-generation diagnostics.; 01-Jan-2024 - 30-Jan-2027
AI for Chemistry: AIchemy: Nematiaram, Tahereh (Co-investigator); 01-Jan-2024 - 01-Jan-2029
Data Enrichment of Semi-Conductor Structures for Physical Property Prediction: Nematiaram, Tahereh (Principal Investigator); 01-Jan-2023 - 29-Jan-2024