Research | s.amj

The structure of molecular-based materials is a fundamental aspect in determining their functionality. At the heart of this lies how molecules assemble, often through self-organization, and how ordered or amorphous structures grow. Understanding the interactions, organization, and evolution of individual molecules, especially at surfaces or within solvent environments, is crucial to controlling the structure and resulting properties of larger molecular assemblies. These processes often rely on delicate balances of non-covalent interactions and spatial constraints. To elucidate the structural and dynamic properties at the atomic level and to identify the key factors that govern structure formation, our team employs advanced simulation techniques. By revealing these underlying mechanisms, we aim to guide the molecular engineering of functional architectures.

Selected Publications

The electron-rich and nucleophilic N-heterocyclic imines on metal surfaces: binding modes and interfacial charge transfer — J. Ren, M. Das, H. Osthues, M. Nyenhuis, B. Schulze Lammers, E. Kolodzeiski, H. Mönig, S. Amirjalayer, H. Fuchs, N. L. Doltsinis, F. Glorius , J. Am. Chem. Soc. (2024)
Cooperation of N-Heterocyclic Carbenes on a Gold Surface — S. Amirjalayer, A. Bakker, M. Freitag, F. Glorius, H. Fuchs , Angew. Chem. Int. Ed. (2020)
Elucidating the Binding Modes of N-Heterocyclic Carbenes on a Gold Surface — A. Bakker, A. Timmer, E. Kolodzeiski, M. Freitag, H. Y. Gao, H. Mönig, S. Amirjalayer, F. Glorius, H. Fuchs , J. Am. Chem. Soc. (2018)
Elucidating the Impact of Molecular Motors on Their Solvation Environment — E. Kolodzeiski, S. Amirjalayer , J. Phys. Chem. B (2020)
Surface polarity and self-structured nanogrooves collaborative oriented molecular packing for high crystallinity towards efficient charge transport — D. Ji, X. Xu, L. Jiang, S. Amirjalayer, L. Jiang, Y. Zhen, Y. Zou, Y. Yao, H. Dong, J. Yu, H. Fuchs, W. Hu , J. Am. Chem. Soc. (2017)

Responsive materials derive their unique functionality from the interplay of precise arrangement and dynamic behaviour of molecular building blocks. Through molecular engineering, these materials can be tailored to respond to external stimuli resulting in designated and on-demand functionality for applications such as soft robotic, photonics, smart membranes, and catalysis. Our research group develops interatomic atomic potentials, using genetic algorithms and machine learning approaches, to efficiently and accurately capture coupled, cooperative and collective dynamic at the different length and time scales. By providing a mechanistic insight and revealing how molecular-level phenomena translate into functionality, we aim to contribute to the rational development of programmable and stimuli-responsive materials.

Selected Publications

Photoinduced Forward and Backward Pedalo-Type Motion of a Molecular Switch — I. Conti, W. J. Buma, M. Garavelli, S. Amirjalayer , J. Phys. Chem. Lett. (2020)
Light on the Structural Evolution of Photoresponsive Molecular Switches in Electronically Excited States — S. Amirjalayer, W. J. Buma , Chem. Eur. J. (2019)
Photoinduced Pedalo-Type Motion in an Azodicarboxamide-Based Molecular Switch — S. Amirjalayer, A. Martinez-Cuezva, J. Berna, S. Woutersen, W. J. Buma , Angew. Chem. Int. Ed. (2018)
Direct observation of a dark state in the photocycle of a light-driven molecular motor — S. Amirjalayer, A. Cnossen, W. R. Browne, B. L. Feringa, W. J. Buma, S. Woutersen , J. Phys. Chem. A (2016)
Fast photodynamics of azobenzene probed by scanning excited-state potential energy surfaces using slow spectroscopy — E. M. M. Tan, S. Amirjalayer, S. Smolarek, A. Vdovin, F. Zerbetto, W. J. Buma , Nat. Commun. (2015)

Responsive materials derive their unique functionality from the interplay of precise arrangement and dynamic behaviour of molecular building blocks. Through molecular engineering, these materials can be tailored to respond to external stimuli resulting in designated and on-demand functionality for applications such as soft robotic, photonics, smart membranes, and catalysis. Our research group develops interatomic atomic potentials, using genetic algorithms and machine learning approaches, to efficiently and accurately capture coupled, cooperative and collective dynamic at the different length and time scales. By providing a mechanistic insight and revealing how molecular-level phenomena translate into functionality, we aim to contribute to the rational development of programmable and stimuli-responsive materials.

Selected Publications

Dynamic Network of Intermolecular Interactions in Metal-Organic Frameworks functionalized by Molecular Machines — E. Kolodzeiski, S. Amirjalayer , Sci. Adv. (2022)
On the molecular mechanism of a photo-responsive phase change memory — S. Amirjalayer , Adv. Theory Simul. (2021)
Understanding the molecular origin of the collective movement in a diarylethene-based photo-responsive actuator — S. Amirjalayer , ChemPhysChem (2021)
Collective structural properties of embedded molecular motors in functionalized Metal-Organic Framework — E. Kolodzeiski, S. Amirjalayer , Phys. Chem. Chem. Phys. (2021)
Atomistic Insight into the Host-Guest Interaction of a Photo-Responsive Metal-Organic Framework — E. Kolodzeiski, S. Amirjalayer , Chem. Eur. J. (2020)