Background and activities
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
- (2021) Alginate gels crosslinked with chitosan oligomers – a systematic investigation into alginate block structure and chitosan oligomer interaction. RSC Advances. vol. 11 (23).
- (2021) Thermal transport in polyethylene: The effect of force fields and crystallinity. Macromolecules. vol. 54 (13).
- (2020) Teaching complex molecular simulation algorithms: Using self‐evaluation to tailor web‐based exercises at an individual level. Computer Applications in Engineering Education. vol. 28 (4).
- (2020) Identification of a Pivotal Residue for Determining the Block Structure-Forming Properties of Alginate C-5 Epimerases. ACS Omega. vol. 5 (8).
- (2019) Non-equilibrium thermodynamics as a tool to compute temperature at the catalyst surface. Physical Chemistry, Chemical Physics - PCCP. vol. 21 (27).
- (2019) Molecular Structure and Solubility Determination of Asphaltenes. Energy & Fuels. vol. 33 (9).
- (2019) PyRETIS 2: An improbability drive for rare events. Journal of Computational Chemistry. vol. 41 (4).
- (2018) Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America. vol. 115 (20).
- (2018) Temperature anisotropy at equilibrium reveals nonlocal entropic contributions to interfacial properties. Physical review. E. vol. 97.
- (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry. vol. 38 (28).
- (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP. vol. 19 (20).
- (2017) Entropy facilitated active transport. Journal of Chemical Physics. vol. 146 (18).
- (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation. vol. 12 (11).
- (2016) Coherent description of transport across the water interface: From nanodroplets to climate models. Physical review. E. vol. 39.
- (2015) Michaelis-Menten kinetics under non-isothermal conditions. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (2).
- (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation. vol. 11 (6).
- (2015) Finite-size and truncation effects for microscopic expressions for the temperature at equilibrium and nonequilibrium. Journal of Chemical Physics. vol. 143 (11).
- (2013) Enhancement of the Thermal. Polarization of Water via Heat Flux and Dipole Moment Dynamic Correlations. Journal of Physical Chemistry B. vol. 117 (47).
- (2013) Active transport of the Ca2+-pump: introduction of the temperature difference as a driving force. European Biophysics Journal. vol. 42.
- (2013) Describing transport across complex biological interfaces. The European Physical Journal Special Topics. vol. 222 (1).