Titus Sebastiaan van Erp

Om

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."

Publikasjoner

2023

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
Vitenskapelig artikkel
Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2023) Enhanced path sampling using subtrajectory Monte Carlo moves. Journal of Chemical Physics
Vitenskapelig artikkel
van Erp, Titus Sebastiaan. (2023) How far can we stretch the timescale with RETIS?. Europhysics letters
Vitenskapelig artikkel

2022

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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
van Erp, Titus Sebastiaan; selavko, katrina; Lervik, Anders. (2022) Protein Folding of Chignolin. NTNU
Mastergradsoppgave
van Erp, Titus Sebastiaan; rossvoll, jostein; Lervik, Anders. (2022) Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques . NTNU
Mastergradsoppgave
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
Mastergradsoppgave
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
Vitenskapelig artikkel

2021

Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan. (2021) Exact non-Markovian permeability from rare event simulations. Physical Review Research (PRResearch)
Vitenskapelig artikkel
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
Vitenskapelig artikkel

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
Vitenskapelig artikkel

2019

Dahlen, Oda; van Erp, Titus Sebastiaan. (2019) Simulating the unwinding of DNA.Method development, application and didactic dissemination. NTNU Grafisk senter
Doktorgradsavhandling
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

2018

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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan. (2018) Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics
Vitenskapelig artikkel
Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago. (2018) Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology
Vitenskapelig artikkel

2017

Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan. (2017) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters
Vitenskapelig artikkel
Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

2016

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

2015

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
Vitenskapelig artikkel
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
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Lervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation
Vitenskapelig artikkel
Dahlen, Oda; van Erp, Titus Sebastiaan. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel

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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill. (2014) On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics
Vitenskapelig artikkel

2013

Dahlen, Oda; van Erp, Titus Sebastiaan. (2013) The dynamics of DNA denaturation. NTNU, IKJ
Mastergradsoppgave
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

Tidsskriftspublikasjoner

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
Vitenskapelig artikkel
Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2023) Enhanced path sampling using subtrajectory Monte Carlo moves. Journal of Chemical Physics
Vitenskapelig artikkel
van Erp, Titus Sebastiaan. (2023) How far can we stretch the timescale with RETIS?. Europhysics letters
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan. (2021) Exact non-Markovian permeability from rare event simulations. Physical Review Research (PRResearch)
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan. (2018) Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics
Vitenskapelig artikkel
Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago. (2018) Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology
Vitenskapelig artikkel
Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan. (2017) Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters
Vitenskapelig artikkel
Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan. (2017) PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders. (2016) Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
Lervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation
Vitenskapelig artikkel
Dahlen, Oda; van Erp, Titus Sebastiaan. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel
van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill. (2014) On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics
Vitenskapelig artikkel
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
Vitenskapelig artikkel
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
Vitenskapelig artikkel

Rapport

van Erp, Titus Sebastiaan; selavko, katrina; Lervik, Anders. (2022) Protein Folding of Chignolin. NTNU
Mastergradsoppgave
van Erp, Titus Sebastiaan; rossvoll, jostein; Lervik, Anders. (2022) Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques . NTNU
Mastergradsoppgave
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
Mastergradsoppgave
Dahlen, Oda; van Erp, Titus Sebastiaan. (2019) Simulating the unwinding of DNA.Method development, application and didactic dissemination. NTNU Grafisk senter
Doktorgradsavhandling
Moqadam, Mahmoud; van Erp, Titus Sebastiaan; Åstrand, Per-Olof. (2016) Mechanistic Study of Chemical Reactions Using Path Sampling. Skipnes Kommunikasjon as
Doktorgradsavhandling
Aarøen, Ola; van Erp, Titus Sebastiaan. (2016) Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. NTNU, IKJ
Mastergradsoppgave
Dahlen, Oda; van Erp, Titus Sebastiaan. (2013) The dynamics of DNA denaturation. NTNU, IKJ
Mastergradsoppgave

Undervisning

Emner

Formidling