Titus Sebastiaan van Erp
Background and activities
Research Statement
We can not reach the time-scales and length-scales of important processes that occur in biological or industrial processes without making crude approximations or invoking uncertain assumptions. My research aims to bring forward the molecular understanding of complex processes using state-of-the-art simulation techniques. A large part of my research is also devoted to the development of new innovative methodologies that can enhance the accuracy of present methods and expand accessible time- and system scales of computer simulations. More information can be found on my website: www.van-erp.org
CV
September 2016, Professor, NTNU Trondheim, Norway.
August 2012, Associate Professor, NTNU Trondheim, Norway.
2006, Centre-of-Excellence fellow at the Centre for Surface Chemistry and Catalysis, Leuven, Belgium.
2004 Marie Curie fellowship
2003-2006 Postdoc at CECAM and the ENS-Lyon, France.
2003 PhD in physics at the University of Amsterdam, the Netherlands.
promotors: Berend Smit and Evert Jan Meijer
Thesis title:"Solvent Effects on Chemistry with Alcohols. An ab initio study."
1999 graduated in the theoretical solid state physics at RUN, University of Nijmegen, the Netherlands.
Title master thesis:"Frenkel-Kontorova models on quasi periodic potentials."
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
Journal publications
- (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).
- (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) Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology. vol. 15 (6).
- (2018) Multiscale partial charge estimation on graphene for neutral, doped and charged flakes. Physical Chemistry, Chemical Physics - PCCP. vol. 20 (31).
- (2018) Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America. vol. 115 (20).
- (2018) Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics. vol. 148 (21).
- (2017) Foundations and latest advances in replica exchange transition interface sampling. Journal of Chemical Physics. vol. 147 (15).
- (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) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters. vol. 8 (18).
- (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation. vol. 12 (11).
- (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics. vol. 142 (23).
- (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation. vol. 11 (6).
- (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A. vol. 119 (40).
- (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B. vol. 119 (33).
- (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics. vol. 143:184113 (18).
- (2015) A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon. Physical Chemistry, Chemical Physics - PCCP. vol. 17 (12).
- (2015) Heat and mass transfer across interfaces in complex nanogeometries. Physical Review Letters. vol. 114 (6).
- (2014) Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks. Chemical Communications. vol. 50 (74).