Computational Soft and Molecular Matter

Profile Information

The aim of the group is to simulate hybrid soft-nano materials and to model their electronic and dynamical properties. The modeling based on the simulations includes the emergence of electronic properties when the system size varies, the long-scale assembly and dynamical relaxations and the coupling of both. The challenge is to combine and develop computational techniques adequate for this type of multi-scale systems.

The group is part of the Center of Excellence in Computational Nanosciences COMP.

Xi Chen
- Department of Applied Physics - Academy Research Fellow
- Computational Electronic Structure Theory - Academy Research Fellow
- Computational Soft and Molecular Matter
Person: Postdoctoral researchers
20172021
Jouko Lehtomäki
- Computational Soft and Molecular Matter
Person
20142020
Olga Lopez Acevedo
- Computational Soft and Molecular Matter
Person
20082021

33 Article
1 Meeting Abstract
1 Review Article

Absolute configuration retention of a configurationally labile ligand during dynamic processes of thiolate protected gold clusters
Wang, Y., Makkonen, E., Chen, X. & Burgi, T., 21 Jul 2021, In: Chemical Science. 12, 27, p. 9413–9419 7 p.
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File

7 Downloads (Pure)
Chiral Superatomic Nanoclusters Ag₄₇ Induced by the Ligation of Amino Acids
Liu, W. D., Wang, J. Q., Yuan, S. F., Chen, X. & Wang, Q. M., 10 May 2021, In: Angewandte Chemie - International Edition. 60, 20, p. 11430-11435 6 p.
Research output: Contribution to journal › Article › Scientific › peer-review
2 Citations (Scopus)
Efficient Amino Acid Conformer Search with Bayesian Optimization
Fang, L., Makkonen, E., Todorović, M., Rinke, P. & Chen, X., 12 Feb 2021, In: Journal of Chemical Theory and Computation. 17, 3, p. 1955–1966
Research output: Contribution to journal › Article › Scientific › peer-review

Open Access
File
6 Citations (Scopus)

37 Downloads (Pure)

Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
Makkonen, E. (Creator), Rossi, T. (Creator), Larsen, A. H. (Creator), Lopez Acevedo, O. (Creator), Rinke, P. (Creator) & Chen, X. (Creator), 1 Dec 2020
DOI: 10.5281/zenodo.4300009
Dataset
NOMAD Repository Entry
Lehtomäki, J. (Contributor), 1 Jan 2019
DOI: 10.17172/nomad/2019.10.16-2, https://repository.nomad-coe.eu/app/gui/dataset/doi/10.17172/NOMAD/2019.10.16-2
Dataset

1 Hosting a visitor

Xioami Guo
Xi Chen (Host) & Patrick Rinke (Host)
25 Nov 2019 → 25 Apr 2020
Activity: Hosting a visitor types › Hosting a visitor