Welcome to the
Amirjalayer Group Website
The functionality of natural and human-made materials depends on atomic-scale processes, which molecular engineering can control to fine-tune properties, enabling materials to adapt reversibly and precisely to external stimuli and their environment. Located at the interface of chemistry, physics, and materials science, our research group aims to address fundamental challenges in this field by developing novel concepts to encode information at the atomic scale, decode it on-demand in response to external inputs, and translate it into targeted functionality.
To this end, our group develops advanced computational methods to bridge different time and length scales, which are crucial for a comprehensive understanding of hierarchical nanomaterials. By combining theoretical chemistry with machine learning and evolutionary algorithms, we conduct multi-scale investigations to predict, rationalize, and screen responsive and adaptive functional materials.
Supported by the Heisenberg Program of the German Research Foundation, we have recently moved to the Interdisciplinary Center for Scientific Computing at Heidelberg University, where we continue advancing our mission to develop innovative concepts for intelligent, cell-like materials. These materials hold transformative potential for applications in catalysis, sensing/photonics, energy and information storage, soft robotics, separation and purification, and drug delivery.
If you are interested in our work, please feel free to contact us!
Multiple PhD positions available
in our group
at the Heidelberg University
on various topics in the field of
computational and theoretical chemistry
including
Please apply:
phdheidelberg@gmail.com
NEWS
We have moved to the Heidelberg University!
Our webpage is currently being gradually updated.
Thank you for your patience!
Saeed successfully finished his habilitation. He obtained his venia legendi - at the interface of physics and chemistry.
Saeed will hold a "Vertretungsprofessur" at the TU Dortmund in the coming winter semester.
We are over the moon! Celebrating the very successful defence of Dr Elena Kolodzeiski! Extremely grateful for having you in the group over the past years!
Elena´s Paper was just accepted in
Science Advances:
"Dynamic Network of Intermolecular Interactions in Metal-Organic Frameworks functionalized by Molecular Machines"
Elena´s Paper was just accepted in
J. Chem. Theory Comput.:
"On-the-Fly Training of Atomistic Potentials for Flexible and Mechanically Interlocked Molecules"
E. Kolodzeiski, S. Amirjalayer, J. Chem. Theory Comput. 2021,17, 7010.
Paper accepted:
"Understanding the Molecular Origin of the Collective Movement in a Diarylethene-based Photo-Responsive Actuator"
Photonic Material:
The photo-induced structural evolution during the phase transformation of an azobenzene-based phase change material is captured at the atomic level. Interatomic potentials to describe the photodynamic behaviour of an ensemble of switching unit were efficiently parametrised by a novel population swapping Genetic Algorithm (psGA).
NEW Cover ARTs from 2020
Paper accepted and selected for the cover of the The Journal of Physical Chemistry Letters: "Photoinduced Forward and Backward Pedalo-Type Motion of a Molecular Switch"
New insight into the dynamics of a photo-responsive molecular switch. In a cross border collaboration with Irene Conti, Marco Garavelli (University of Bologna, Italy) and Wybren Jan Buma (University of Amsterdam (The Netherlands) we performed hybrid (QM/MM) MD simulation to follow in detail the excited-state dynamics while taking the molecular environment into account. The azodicarboxamide - based molecular switch performs a "forward" and "backward" pedalo-type motion.
I. Conti, W. J. Buma, M. Garavelli*, S. Amirjalayer*, J. Phys. Chem. Lett., 2020, 11, 4741.
Highlighted on the WWU Homepage
Elena´s Paper was just accepted: Atomistic Insight into the Host-Guest Interaction of a Photo-Responsive Metal-Organic Framework
E. Kolodzeiski, S. Amirjalayer Chem. Eur. J. 2020, 26, 1263.
Just gave a talk at the 55th Symposium on Theoretical Chemistry - Spectroscopy and Photoinduced Dynamics in Rostock
Just gave a talk at the MechanoChemBio 2019 in Montreal
Paper accepted: Understanding the mechanocatalytic conversion of biomass: One‐step reaction mechanism by mechanical force
Elena and Saeed just gave a talk and a poster presentation at the Bunsentagung 2019 in Jena
Paper accepted: Light on the Structural Evolution of Photoresponsive Molecular Switches in Electronically Excited States
Understanding the light-induced dynamics in detailed is crucial to implement molecular switches in photo-responsive materials. In our just published Concept paper we highlight the potential of combining quantum mechanic calculations with time-resolved vibrational spectroscopy to follow the structural evolution at the atomistic level.
S. Amirjalayer*, W. J. Buma*, Chem. Eur. J., 2019, DOI: 10.1002/chem.201805810 ("Hot Paper").
Paper accepted: Band-like Transport in Small-Molecule Thin Films toward High Mobility and Ultrahigh Detectivity Phototransistor Arrays
Paper accepted: Elucidating the Binding Modes of N-Heterocyclic Carbenes on a Gold Surface
In the just published JACS article we report our recent results on Carbenes @ gold surface. By combining theoretical and experimental methods we investigated the influence of alkyl chain length on the binding motif at the Au(111) surface.
Paper accepted: Photo-induced Pedalo-type Motion in an Azodicarboxamide-based Molecular Switch
Our work on the light-triggered pedalo-motion in a molecular switch was just accepted in Angewandte Chemie. Together with colleagues from Netherlands (University of Amsterdam) and Spain (Universidad de Murcia) we combined picosecond infrared spectroscopy with quantum-mechanical calculations to follow the photodynamics in real-time.
S. Amirjalayer*, A. Martinez-Cuezva, J. Berna, S. Woutersen*, W. J. Buma*, Angew. Chem. Int. Ed. 2018, 57, 1792 (OpenAccess).
Invited talk at the XV Physics Conference
Saeed just gave an overview of our current research activities in the area of hybrid materials at the conference in Quito. Thanks to the organisation team for the nice conference and the invitation.
We have a new member!
Elena Kolodzeiski just joined as a Phd student our group. She will work within the recently DFG-granted sino-german project.
Welcome Elena!
Paper accepted: High-resolution gas-phase spectroscopy of a single-bond axle rotary motor
Our work on gas-phase spectroscopy of a rotary molecular motor together with the group of Ben Feringa (University of Groningen) was just published. The article is part of the special issue of Tetrahedron 'Dynamic Functional Molecular Systems' in honour of Ben Feringa (Nobel Prize 2016 and Tetrahedron Prize for Creativity in Organic Chemistry 2016).
Prof. Dr. Saeed Amirjalayer
Interdisciplinary Center for Scientific Computing
University of Heidelberg
Stimuli-Responsive Nanomaterials Group
Email: saeed.amirjalayer@iwr.uni-heidelberg.de