Titus Sebastiaan van Erp

About

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

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."

Publications

2025

Wilke, Konrad; Tao, Shuxia; Calero, Sofia; Lervik, Anders; van Erp, Titus Sebastiaan. (2025) NaCl Dissociation Explored Through Predictive Power Path Sampling Analysis. Journal of Chemical Theory and Computation
Academic article
Vervust, Wouter; Zhang, Daniel T.; Riccardi, Enrico; van Erp, Titus Sebastiaan; Ghysels, An. (2025) Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics. Biophysical Journal
Academic article

2024

Vervust, Wouter; Zhang, Daniel Tianhou; Ghysels, An; Roet, Sander Johannes Simon; van Erp, Titus Sebastiaan; Riccardi, Enrico. (2024) PyRETIS 3: Conquering rare and slow events without boundaries. Journal of Computational Chemistry
Academic article
Zhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; van Erp, Titus Sebastiaan. (2024) Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps. Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article

2023

Bordvik, Silje; van Erp, Titus Sebastiaan; Ucar, Seniz; Næss, Erling. (2023) Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition. Energies
Academic article
van Erp, Titus Sebastiaan. (2023) How far can we stretch the timescale with RETIS?. Europhysics letters
Academic article
Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An. (2023) Path sampling with memory reduction and replica exchange to reach long permeation timescales. Biophysical Journal
Academic article
Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2023) Enhanced path sampling using subtrajectory Monte Carlo moves. Journal of Chemical Physics
Academic article

2022

Roet, Sander Johannes Simon; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan. (2022) Exchanging Replicas with Unequal Cost, Infinitely and Permanently. Journal of Physical Chemistry A
Academic article
van Erp, Titus Sebastiaan; rossvoll, jostein; Lervik, Anders. (2022) Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques . NTNU
Masters thesis
van Erp, Titus Sebastiaan; Welfler, Benjamin; Zhang, Daniel Tianhou. (2022) Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution . NTNU
Masters thesis
van Erp, Titus Sebastiaan; selavko, katrina; Lervik, Anders. (2022) Protein Folding of Chignolin. NTNU
Masters thesis
Aarøen, Ola; Riccardi, Enrico; van Erp, Titus Sebastiaan; Sletmoen, Marit. (2022) Thin film breakage in oil–in–water emulsions, a multidisciplinary study. Colloids and Surfaces A: Physicochemical and Engineering Aspects
Academic article
Lervik, Anders; Svenum, Ingeborg-Helene; Wang, Zhaohui; Cabriolu, Raffaela; Riccardi, Enrico; Andersson, Stefan. (2022) The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide. Physical Chemistry, Chemical Physics - PCCP
Academic article

2021

Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan. (2021) Exact non-Markovian permeability from rare event simulations. Physical Review Research (PRResearch)
Academic article
Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An. (2021) Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling. Journal of Physical Chemistry B
Academic article

2020

Dahlen, Oda; Lervik, Anders; Aarøen, Ola; Cabriolu, Raffaela; Lyng, Reidar; van Erp, Titus Sebastiaan. (2020) Teaching complex molecular simulation algorithms: Using self‐evaluation to tailor web‐based exercises at an individual level . Computer Applications in Engineering Education
Academic article

2019

Ok, Salim; Mahmoodinia, Mehdi; Rajasekaran, Navvamani; Sabti, Mohamed A.; Lervik, Anders; van Erp, Titus Sebastiaan. (2019) Molecular Structure and Solubility Determination of Asphaltenes. Energy & Fuels
Academic article
Dahlen, Oda; van Erp, Titus Sebastiaan. (2019) Simulating the unwinding of DNA.Method development, application and didactic dissemination. NTNU Grafisk senter
Doctoral dissertation
Riccardi, Enrico; Lervik, Anders; Roet, Sander; Aarøen, Ola; van Erp, Titus Sebastiaan. (2019) PyRETIS 2: An improbability drive for rare events. Journal of Computational Chemistry
Academic article

2018

Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago. (2018) Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology
Academic article
Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan. (2018) Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics
Academic article
Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan. (2018) Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article
Maslechko, Anastasiia; Verstraelen, Toon; van Erp, Titus Sebastiaan; Riccardi, Enrico. (2018) Multiscale partial charge estimation on graphene for neutral, doped and charged flakes. Physical Chemistry, Chemical Physics - PCCP
Academic article

2017

Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry
Academic article
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Lervik, Anders; van Erp, Titus Sebastiaan. (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP
Academic article
Cabriolu, Raffaela; Skjelbred, Kristin Marie; Bolhuis, Peter G; van Erp, Titus Sebastiaan. (2017) Foundations and latest advances in replica exchange transition interface sampling. Journal of Chemical Physics
Academic article
Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan. (2017) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters
Academic article

2016

van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders. (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation
Academic article
Moqadam, Mahmoud; van Erp, Titus Sebastiaan; Åstrand, Per-Olof. (2016) Mechanistic Study of Chemical Reactions Using Path Sampling. Skipnes Kommunikasjon as
Doctoral dissertation
Aarøen, Ola; van Erp, Titus Sebastiaan. (2016) Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. NTNU, IKJ
Masters thesis

2015

Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat. (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A
Academic article
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Trinh, Thuat; Grimes, Brian Arthur. (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B
Academic article
Wilhelmsen, Øivind; Trinh, Thuat; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Bedeaux, Dick. (2015) Heat and mass transfer across interfaces in complex nanogeometries. Physical Review Letters
Academic article
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Åstrand, Per-Olof; van Erp, Titus Sebastiaan. (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics
Academic article
Lervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation
Academic article
Dahlen, Oda; van Erp, Titus Sebastiaan. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics
Academic article
Trinh, Thuat; Waage, Magnus Heskestad; van Erp, Titus Sebastiaan; Kjelstrup, Signe. (2015) Low barriers for hydrogen diffusion in sII clathrate. Physical Chemistry, Chemical Physics - PCCP
Short communication
Trinh, Thuat; van Erp, Titus Sebastiaan; Bedeaux, Dick; Kjelstrup, Signe; Grande, Carlos Adolfo. (2015) A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon. Physical Chemistry, Chemical Physics - PCCP
Academic article

2014

Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan. (2014) Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites. Journal of Physical Chemistry C
Academic article
Bueno-Perez, Rocio; Martin-Calvo, Ana; Gomez-Alvarez, Paula; Gutiérrez-Sevillano, Juan J.; Merkling, Patrick J.; Vlugt, Thijs J.H.. (2014) Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks. Chemical Communications
Academic article
van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill. (2014) On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics
Academic article

2013

Dahlen, Oda; van Erp, Titus Sebastiaan. (2013) The dynamics of DNA denaturation. NTNU, IKJ
Masters thesis
Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan. (2013) Adsorption of Polar Enantiomers in Achiral Zeolites. Journal of Physical Chemistry C
Academic article
Juraszek, Jarek; Saladino, Giorgio; van Erp, Titus Sebastiaan; Gervasio, Francesco L.. (2013) Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables. Physical Review Letters
Academic article

Journal publications

Wilke, Konrad; Tao, Shuxia; Calero, Sofia; Lervik, Anders; van Erp, Titus Sebastiaan. (2025) NaCl Dissociation Explored Through Predictive Power Path Sampling Analysis. Journal of Chemical Theory and Computation
Academic article
Vervust, Wouter; Zhang, Daniel T.; Riccardi, Enrico; van Erp, Titus Sebastiaan; Ghysels, An. (2025) Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics. Biophysical Journal
Academic article
Vervust, Wouter; Zhang, Daniel Tianhou; Ghysels, An; Roet, Sander Johannes Simon; van Erp, Titus Sebastiaan; Riccardi, Enrico. (2024) PyRETIS 3: Conquering rare and slow events without boundaries. Journal of Computational Chemistry
Academic article
Zhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; van Erp, Titus Sebastiaan. (2024) Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps. Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article
Bordvik, Silje; van Erp, Titus Sebastiaan; Ucar, Seniz; Næss, Erling. (2023) Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition. Energies
Academic article
van Erp, Titus Sebastiaan. (2023) How far can we stretch the timescale with RETIS?. Europhysics letters
Academic article
Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An. (2023) Path sampling with memory reduction and replica exchange to reach long permeation timescales. Biophysical Journal
Academic article
Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2023) Enhanced path sampling using subtrajectory Monte Carlo moves. Journal of Chemical Physics
Academic article
Roet, Sander Johannes Simon; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan. (2022) Exchanging Replicas with Unequal Cost, Infinitely and Permanently. Journal of Physical Chemistry A
Academic article
Aarøen, Ola; Riccardi, Enrico; van Erp, Titus Sebastiaan; Sletmoen, Marit. (2022) Thin film breakage in oil–in–water emulsions, a multidisciplinary study. Colloids and Surfaces A: Physicochemical and Engineering Aspects
Academic article
Lervik, Anders; Svenum, Ingeborg-Helene; Wang, Zhaohui; Cabriolu, Raffaela; Riccardi, Enrico; Andersson, Stefan. (2022) The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide. Physical Chemistry, Chemical Physics - PCCP
Academic article
Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan. (2021) Exact non-Markovian permeability from rare event simulations. Physical Review Research (PRResearch)
Academic article
Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An. (2021) Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling. Journal of Physical Chemistry B
Academic article
Dahlen, Oda; Lervik, Anders; Aarøen, Ola; Cabriolu, Raffaela; Lyng, Reidar; van Erp, Titus Sebastiaan. (2020) Teaching complex molecular simulation algorithms: Using self‐evaluation to tailor web‐based exercises at an individual level . Computer Applications in Engineering Education
Academic article
Ok, Salim; Mahmoodinia, Mehdi; Rajasekaran, Navvamani; Sabti, Mohamed A.; Lervik, Anders; van Erp, Titus Sebastiaan. (2019) Molecular Structure and Solubility Determination of Asphaltenes. Energy & Fuels
Academic article
Riccardi, Enrico; Lervik, Anders; Roet, Sander; Aarøen, Ola; van Erp, Titus Sebastiaan. (2019) PyRETIS 2: An improbability drive for rare events. Journal of Computational Chemistry
Academic article
Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago. (2018) Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology
Academic article
Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan. (2018) Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics
Academic article
Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan. (2018) Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article
Maslechko, Anastasiia; Verstraelen, Toon; van Erp, Titus Sebastiaan; Riccardi, Enrico. (2018) Multiscale partial charge estimation on graphene for neutral, doped and charged flakes. Physical Chemistry, Chemical Physics - PCCP
Academic article
Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry
Academic article
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Lervik, Anders; van Erp, Titus Sebastiaan. (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP
Academic article
Cabriolu, Raffaela; Skjelbred, Kristin Marie; Bolhuis, Peter G; van Erp, Titus Sebastiaan. (2017) Foundations and latest advances in replica exchange transition interface sampling. Journal of Chemical Physics
Academic article
Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan. (2017) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters
Academic article
van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders. (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation
Academic article
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat. (2015) Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A
Academic article
Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Trinh, Thuat; Grimes, Brian Arthur. (2015) Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B
Academic article
Wilhelmsen, Øivind; Trinh, Thuat; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Bedeaux, Dick. (2015) Heat and mass transfer across interfaces in complex nanogeometries. Physical Review Letters
Academic article
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Åstrand, Per-Olof; van Erp, Titus Sebastiaan. (2015) A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics
Academic article
Lervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation
Academic article
Dahlen, Oda; van Erp, Titus Sebastiaan. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics
Academic article
Trinh, Thuat; Waage, Magnus Heskestad; van Erp, Titus Sebastiaan; Kjelstrup, Signe. (2015) Low barriers for hydrogen diffusion in sII clathrate. Physical Chemistry, Chemical Physics - PCCP
Short communication
Trinh, Thuat; van Erp, Titus Sebastiaan; Bedeaux, Dick; Kjelstrup, Signe; Grande, Carlos Adolfo. (2015) A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon. Physical Chemistry, Chemical Physics - PCCP
Academic article
Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan. (2014) Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites. Journal of Physical Chemistry C
Academic article
Bueno-Perez, Rocio; Martin-Calvo, Ana; Gomez-Alvarez, Paula; Gutiérrez-Sevillano, Juan J.; Merkling, Patrick J.; Vlugt, Thijs J.H.. (2014) Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks. Chemical Communications
Academic article
van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill. (2014) On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics
Academic article
Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan. (2013) Adsorption of Polar Enantiomers in Achiral Zeolites. Journal of Physical Chemistry C
Academic article
Juraszek, Jarek; Saladino, Giorgio; van Erp, Titus Sebastiaan; Gervasio, Francesco L.. (2013) Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables. Physical Review Letters
Academic article

Report

van Erp, Titus Sebastiaan; rossvoll, jostein; Lervik, Anders. (2022) Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques . NTNU
Masters thesis
van Erp, Titus Sebastiaan; Welfler, Benjamin; Zhang, Daniel Tianhou. (2022) Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution . NTNU
Masters thesis
van Erp, Titus Sebastiaan; selavko, katrina; Lervik, Anders. (2022) Protein Folding of Chignolin. NTNU
Masters thesis
Dahlen, Oda; van Erp, Titus Sebastiaan. (2019) Simulating the unwinding of DNA.Method development, application and didactic dissemination. NTNU Grafisk senter
Doctoral dissertation
Moqadam, Mahmoud; van Erp, Titus Sebastiaan; Åstrand, Per-Olof. (2016) Mechanistic Study of Chemical Reactions Using Path Sampling. Skipnes Kommunikasjon as
Doctoral dissertation
Aarøen, Ola; van Erp, Titus Sebastiaan. (2016) Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. NTNU, IKJ
Masters thesis
Dahlen, Oda; van Erp, Titus Sebastiaan. (2013) The dynamics of DNA denaturation. NTNU, IKJ
Masters thesis

Teaching

Courses

Outreach