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. My doctoral research focused on “Nonequilibrium Modelling of Solar Cells: Quantum Effects at the Nanoscale Level.” During my PhD, I also joined the group of Prof. Matthias Ernzerhof at the University of Montréal as a Visiting Scholar, where I was introduced to quantum chemistry through one of the leading scientists in the field.

Driven by my interest in cross-disciplinary and multi-methodology research, I then joined the group of Prof. Alessandro Troisi at the Materials Innovation Factory, University of Liverpool, as a Postdoctoral Research Associate, working on “Computer-Aided Materials Discovery.” During my postdoctoral career, I was the first to demonstrate the feasibility of high-throughput virtual screening by combining chemical databases with advanced physical models. This work became an important foundation for the DiaDEM Materials Discovery Platform (https://www.diadem-project.eu/).

A defining milestone in my journey was being recognised through the L’Oréal–UNESCO For Women in Science Rising Talents Award, which celebrates women researchers whose work advances scientific knowledge and contributes to addressing global challenges. For me, this recognition was a powerful encouragement to keep pushing boundaries and to continue developing research that connects fundamental science with real-world impact.

In December 2022, I started a new chapter at the University of Strathclyde as a Chancellor’s Fellow in Materials and Computational Chemistry, within the Department of Pure and Applied Chemistry.

Expertise

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Prize And Awards

Runner-up Poster Prize: Recipient; 2/6/2026
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

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Qualifications

Certified Mental Health First Aider (MHFA England)

Publications

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Publications

A multireference excited state database for correlation-aware screening of organic semiconductors in excitonic energy-materials discovery: Zollner Malin, Nematiaram Tahereh; AIChemy ECR Exchange: Scotland (2026)
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 Vol 14, pp. 5999-6011 (2026); https://doi.org/10.1039/D5TC04408A
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
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)

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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

PSDI Webinar: From Project to Platform: New Resources on PSDI – Session 2: Contributor; 21/5/2026
A 1,500-Molecule Multireference Benchmark for Excited States in Organic Semiconductors and Reliable Discovery of INVEST Emitters: Contributor; 21/4/2026
Doctoral School Multidisciplinary Symposium (DSMS) 2025: Speaker; 28/8/2025
AIchemy Annual Conference: Participant; 3/2025
PhD Examiner: Jonathan Conn: Examiner; 3/2025
AIchemy 2025 – Best Poster Award Referee: Examiner; 3/2025

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Projects

BenchmarkSet1500: High-Accuracy Excited-State Reference Data for Organic Semiconductors (PSDI): Zollner, Malin (Researcher) Nematiaram, Tahereh (Principal Investigator); This project, funded by the Physical Sciences Data Infrastructure (PSDI), develops a multireference quantum-chemistry dataset for organic semiconductors to determine key excited-state optoelectronic properties.; 01-Jan-2025 - 31-Jan-2026
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 - 30-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