Development of Multiscale Methods for Computational Spectroscopy of Biomolecular Systems

Kvedaraviciute, Sonata (PhD Student)
Møller, Klaus Braagaard (Supervisor)
Olsen, Jógvan Magnus Haugaard (Main Supervisor)
Cisneros, Gerardo Andres (Examiner)
Kongsted, Jacob (Examiner)

Department of Chemistry

Status	Finished
Effective start/end date	15/04/2021 → 02/12/2024

Development of polarizable embedding coupled to static and dynamic QM/MM simulations
Kvedaraviciute, S., 2024, DTU Chemistry. 205 p.
Research output: Book/Report › Ph.D. thesis

Open Access
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558 Downloads (Orbit)
Polarizable Embedding without Artificial Boundary Polarization
Kvedaravičiūtė, S., Carrasco-Busturia, D., Møller, K. B. & Olsen, J. M. H., 2023, In: Journal of Chemical Theory and Computation. 19, p. 5122-5141
Research output: Contribution to journal › Journal article › Research › peer-review

Open Access
File
218 Downloads (Orbit)

Computational Spectroscopy of Biomolecular Systems
Olsen, J. M. H. (PI)
Villum Fonden
01/07/2020 → 30/06/2025
Project: Research

Dataset for the article "Polarizable Embedding without Artificial Boundary Polarization"
Kvedaraviciute, S. (Creator), Carrasco-Busturia, D. (Contributor), Møller, K. B. (Supervisor) & Olsen, J. M. H. (Supervisor), Zenodo, 9 Jun 2023
DOI: 10.5281/zenodo.8020540, https://zenodo.org/record/8020540
Dataset