I joined the theory group in July 2022 as a postdoctoral fellow. My current position is funded by the collaborative research centre TRR 146: Multiscale Simulation Methods for Soft Matter Systems. Within the TRR 146, my research activities mainly focus on applications and
methods development for many-body effects and optimized mapping schemes for systematic coarse-graining.
I did my first postdoc at Johannes Gutenberg-University Mainz in the Condensed Matter Theory Group KOMET 331, in a collaboration with Prof. Marialore Sulpizi. With Prof. Sulpizi I was involved in research projects related to the method development of novel spectroscopic descriptors to probe water vibrational energy transfer at the hydrophobic interfaces.
I obtained my PhD from the International School for Advanced Studies (SISSA) Trieste, Italy, supervised by Prof. Ali Hassanali, Ralph Gebauer and Stefano Baroni in 2019. My PhD research was focused on multiscale computational modelling of organic and inorganic materials to interrogate their structure, dynamics and electronic properties. I received a postgraduate diploma in Condensed matter and Statistical Physics from the Abdus Salam International Center for Theoretical Physics (ICTP), Trieste, Italy (2015), and Master’s in Physics from Quaid-E-Azam University, Islamabad, Pakistan (2014)
In 2024, Nawaz joined Technische Universität Ilmenau as a postdoctoral fellow.
Published in the group
2026
Accurate Coarse-Graining of Conjugated Organic Molecules in Melts and Thin Films Using Density-Dependent Potentials
S. Dutta, M. Lesniewski, M. N. Qaisrani, W. Noid, D. Andrienko, A. Nikoubashman
J. Chem. Theory Comput.,
22,
3697-3708,
2026,
[doi]
[abstract]
Conjugated organic molecules play a central role in a wide range of optoelectronic devices including organic light-emitting diodes organic field-effect transistors and organic solar cells. A major bottleneck in the computational design of these materials is the discrepancy between simulation and experimental time and length scales. Coarse-graining (CG) offers a promising solution to bridge this gap by reducing redundant degrees of freedom and smoothing the potential energy landscape thereby significantly accelerating molecular dynamics simulations. However standard CG models are typically parametrized from homogeneous bulk simulations and assume density-independent effective interactions. As a consequence they often fail to replicate inhomogeneous systems such as (free-standing) thin films due to an incorrect representation of interfacial properties. In this work we develop a CG parametrization strategy that incorporates local-density-dependent potentials to capture material heterogeneities. We evaluate the methodology by simulating free-standing films and comparing interfacial orientational order parameters between all-atom and CG simulations. The resulting CG models accurately reproduce bulk densities and radial distribution functions as well as molecular orientations at the thin film interface. This work paves the way for reliable computation-driven predictions of atomically resolved interfacial ordering in organic molecular systems.
2024
Predicting molecular ordering in deposited molecular films
C. Scherer, N. Kinaret, K.-H. Lin, M. N. Qaisrani, F. Post, F. May, D. Andrienko
Adv. Energy Mater.,
14,
2403124,
2024,
[doi]
[abstract]
Thin films of molecular materials are commonly employed in organic light-emitting diodes field-effect transistors and solar cells. The morphology of these organic films is shown to depend heavily on the processing used during manufacturing such as vapor co-deposition. However the prediction of processing-dependent morphologies has until now posed a significant challenge particularly in cases where self-assembly and ordering are involved. In this work a method is developed based on coarse-graining that is capable of predicting molecular ordering in vapor-deposited films of organic materials. The method is tested on an extensive database of novel and known organic semiconductors. A good agreement between the anisotropy of the refractive indices of the simulated and experimental vapor-deposited films suggests that the method is quantitative and can predict the molecular orientations in organic films at an atomistic resolution. The methodology can be readily utilized for screening materials for organic light-emitting diodes.