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
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."
Publications
2025
-
Vervust, Wouter;
Zhang, Daniel T.;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
Ghysels, An.
(2025)
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics.
Biophysical Journal
Academic article
-
Wilke, Konrad;
Tao, Shuxia;
Calero, Sofia;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2025)
NaCl Dissociation Explored Through Predictive Power Path Sampling Analysis.
Journal of Chemical Theory and Computation
Academic article
2024
-
Zhang, Daniel Tianhou;
Baldauf, Lukas;
Roet, Sander Johannes Simon;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(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
-
Vervust, Wouter;
Zhang, Daniel Tianhou;
Ghysels, An;
Roet, Sander Johannes Simon;
Erp, Titus Sebastiaan van;
Riccardi, Enrico.
(2024)
PyRETIS 3: Conquering rare and slow events without boundaries.
Journal of Computational Chemistry
Academic article
2023
-
Bordvik, Silje;
Erp, Titus Sebastiaan van;
Ucar, Seniz;
Næss, Erling.
(2023)
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition.
Energies
Academic article
-
Erp, Titus Sebastiaan van.
(2023)
How far can we stretch the timescale with RETIS?.
Europhysics letters
Academic article
-
Vervust, Wouter;
Zhang, Daniel Tianhou;
Erp, Titus Sebastiaan van;
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;
Erp, Titus Sebastiaan van.
(2023)
Enhanced path sampling using subtrajectory Monte Carlo moves.
Journal of Chemical Physics
Academic article
2022
-
Erp, Titus Sebastiaan van;
rossvoll, jostein;
Lervik, Anders.
(2022)
Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Erp, Titus Sebastiaan van;
Welfler, Benjamin;
Zhang, Daniel Tianhou.
(2022)
Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Erp, Titus Sebastiaan van;
selavko, katrina;
Lervik, Anders.
(2022)
Protein Folding of Chignolin.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Aarøen, Ola;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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
-
Roet, Sander Johannes Simon;
Zhang, Daniel Tianhou;
Erp, Titus Sebastiaan van.
(2022)
Exchanging Replicas with Unequal Cost, Infinitely and Permanently.
Journal of Physical Chemistry A
Academic article
2021
-
Riccardi, Enrico;
Krämer, Andreas;
Erp, Titus Sebastiaan van;
Ghysels, An.
(2021)
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling.
Journal of Physical Chemistry B
Academic article
-
Ghysels, An;
Roet, Sander;
Davoudi, Samaneh;
Erp, Titus Sebastiaan van.
(2021)
Exact non-Markovian permeability from rare event simulations.
Physical Review Research (PRResearch)
Academic article
2020
-
Dahlen, Oda;
Lervik, Anders;
Aarøen, Ola;
Cabriolu, Raffaela;
Lyng, Reidar;
Erp, Titus Sebastiaan van.
(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
-
Riccardi, Enrico;
Lervik, Anders;
Roet, Sander;
Aarøen, Ola;
Erp, Titus Sebastiaan van.
(2019)
PyRETIS 2: An improbability drive for rare events.
Journal of Computational Chemistry
Academic article
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2019)
Simulating the unwinding of DNA - Method development, application and didactic dissemination.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Ok, Salim;
Mahmoodinia, Mehdi;
Rajasekaran, Navvamani;
Sabti, Mohamed A.;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2019)
Molecular Structure and Solubility Determination of Asphaltenes.
Energy & Fuels
Academic article
2018
-
Marty-Roda, Marta;
Dahlen, Oda;
Erp, Titus Sebastiaan van;
Cuesta-Lopez, Santiago.
(2018)
Improving the mesoscopic modeling of DNA denaturation dynamics.
Physical Biology
Academic article
-
Maslechko, Anastasiia;
Verstraelen, Toon;
Erp, Titus Sebastiaan van;
Riccardi, Enrico.
(2018)
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Moqadam, Mahmoud;
Lervik, Anders;
Riccardi, Enrico;
Venkatraman, Vishwesh;
Alsberg, Bjørn Kåre;
Erp, Titus Sebastiaan van.
(2018)
Local initiation conditions for water autoionization.
Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article
-
Waage, Magnus Heskestad;
Trinh, Thuat;
Erp, Titus Sebastiaan van.
(2018)
Diffusion of gas mixtures in the sI hydrate structure.
Journal of Chemical Physics
Academic article
2017
-
Lervik, Anders;
Riccardi, Enrico;
Erp, Titus Sebastiaan van.
(2017)
PyRETIS: A well-done, medium-sized python library for rare events.
Journal of Computational Chemistry
Academic article
-
Cabriolu, Raffaela;
Skjelbred, Kristin Marie;
Bolhuis, Peter G;
Erp, Titus Sebastiaan van.
(2017)
Foundations and latest advances in replica exchange transition interface sampling.
Journal of Chemical Physics
Academic article
-
Riccardi, Enrico;
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2017)
Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling.
The Journal of Physical Chemistry Letters
Academic article
-
Moqadam, Mahmoud;
Riccardi, Enrico;
Trinh, Thuat;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2017)
Rare event simulations reveal subtle key steps in aqueous silicate condensation.
Physical Chemistry, Chemical Physics - PCCP
Academic article
2016
-
Erp, Titus Sebastiaan van;
Moqadam, Mahmoud;
Riccardi, Enrico;
Lervik, Anders.
(2016)
Analyzing Complex Reaction Mechanisms Using Path Sampling.
Journal of Chemical Theory and Computation
Academic article
-
Moqadam, Mahmoud;
Erp, Titus Sebastiaan van;
Åstrand, Per-Olof.
(2016)
Mechanistic Study of Chemical Reactions Using Path Sampling.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Aarøen, Ola;
Erp, Titus Sebastiaan van.
(2016)
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
2015
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2015)
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison.
Journal of Chemical Physics
Academic article
-
Trinh, Thuat;
Erp, Titus Sebastiaan van;
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
-
Moqadam, Mahmoud;
Riccardi, Enrico;
Trinh, Thuat;
Åstrand, Per-Olof;
Erp, Titus Sebastiaan van.
(2015)
A test on reactive force fields for the study of silica dimerization reactions.
Journal of Chemical Physics
Academic article
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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
-
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2015)
Gluing Potential Energy Surfaces with Rare Event Simulations.
Journal of Chemical Theory and Computation
Academic article
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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;
Erp, Titus Sebastiaan van;
Bedeaux, Dick.
(2015)
Heat and mass transfer across interfaces in complex nanogeometries.
Physical Review Letters
Academic article
-
Trinh, Thuat;
Waage, Magnus Heskestad;
Erp, Titus Sebastiaan van;
Kjelstrup, Signe.
(2015)
Low barriers for hydrogen diffusion in sII clathrate.
Physical Chemistry, Chemical Physics - PCCP
Academic article
2014
-
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.;
Erp, Titus Sebastiaan van.
(2014)
Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites.
Journal of Physical Chemistry C
Academic article
-
Erp, Titus Sebastiaan van;
Trinh, Thuat;
Kjelstrup, Signe;
Glavatskiy, Kirill.
(2014)
On the relation between the Langmuir and thermodynamic flux equations.
Frontiers in Physics
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
2013
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2013)
The dynamics of DNA denaturation.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.;
Erp, Titus Sebastiaan van.
(2013)
Adsorption of Polar Enantiomers in Achiral Zeolites.
Journal of Physical Chemistry C
Academic article
-
Juraszek, Jarek;
Saladino, Giorgio;
Erp, Titus Sebastiaan van;
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
-
Vervust, Wouter;
Zhang, Daniel T.;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
Ghysels, An.
(2025)
Path sampling challenges in large biomolecular systems: RETIS and REPPTIS for ABL-imatinib kinetics.
Biophysical Journal
Academic article
-
Wilke, Konrad;
Tao, Shuxia;
Calero, Sofia;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2025)
NaCl Dissociation Explored Through Predictive Power Path Sampling Analysis.
Journal of Chemical Theory and Computation
Academic article
-
Zhang, Daniel Tianhou;
Baldauf, Lukas;
Roet, Sander Johannes Simon;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(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
-
Vervust, Wouter;
Zhang, Daniel Tianhou;
Ghysels, An;
Roet, Sander Johannes Simon;
Erp, Titus Sebastiaan van;
Riccardi, Enrico.
(2024)
PyRETIS 3: Conquering rare and slow events without boundaries.
Journal of Computational Chemistry
Academic article
-
Bordvik, Silje;
Erp, Titus Sebastiaan van;
Ucar, Seniz;
Næss, Erling.
(2023)
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition.
Energies
Academic article
-
Erp, Titus Sebastiaan van.
(2023)
How far can we stretch the timescale with RETIS?.
Europhysics letters
Academic article
-
Vervust, Wouter;
Zhang, Daniel Tianhou;
Erp, Titus Sebastiaan van;
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;
Erp, Titus Sebastiaan van.
(2023)
Enhanced path sampling using subtrajectory Monte Carlo moves.
Journal of Chemical Physics
Academic article
-
Aarøen, Ola;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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
-
Roet, Sander Johannes Simon;
Zhang, Daniel Tianhou;
Erp, Titus Sebastiaan van.
(2022)
Exchanging Replicas with Unequal Cost, Infinitely and Permanently.
Journal of Physical Chemistry A
Academic article
-
Riccardi, Enrico;
Krämer, Andreas;
Erp, Titus Sebastiaan van;
Ghysels, An.
(2021)
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling.
Journal of Physical Chemistry B
Academic article
-
Ghysels, An;
Roet, Sander;
Davoudi, Samaneh;
Erp, Titus Sebastiaan van.
(2021)
Exact non-Markovian permeability from rare event simulations.
Physical Review Research (PRResearch)
Academic article
-
Dahlen, Oda;
Lervik, Anders;
Aarøen, Ola;
Cabriolu, Raffaela;
Lyng, Reidar;
Erp, Titus Sebastiaan van.
(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
-
Riccardi, Enrico;
Lervik, Anders;
Roet, Sander;
Aarøen, Ola;
Erp, Titus Sebastiaan van.
(2019)
PyRETIS 2: An improbability drive for rare events.
Journal of Computational Chemistry
Academic article
-
Ok, Salim;
Mahmoodinia, Mehdi;
Rajasekaran, Navvamani;
Sabti, Mohamed A.;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2019)
Molecular Structure and Solubility Determination of Asphaltenes.
Energy & Fuels
Academic article
-
Marty-Roda, Marta;
Dahlen, Oda;
Erp, Titus Sebastiaan van;
Cuesta-Lopez, Santiago.
(2018)
Improving the mesoscopic modeling of DNA denaturation dynamics.
Physical Biology
Academic article
-
Maslechko, Anastasiia;
Verstraelen, Toon;
Erp, Titus Sebastiaan van;
Riccardi, Enrico.
(2018)
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Moqadam, Mahmoud;
Lervik, Anders;
Riccardi, Enrico;
Venkatraman, Vishwesh;
Alsberg, Bjørn Kåre;
Erp, Titus Sebastiaan van.
(2018)
Local initiation conditions for water autoionization.
Proceedings of the National Academy of Sciences of the United States of America (PNAS)
Academic article
-
Waage, Magnus Heskestad;
Trinh, Thuat;
Erp, Titus Sebastiaan van.
(2018)
Diffusion of gas mixtures in the sI hydrate structure.
Journal of Chemical Physics
Academic article
-
Lervik, Anders;
Riccardi, Enrico;
Erp, Titus Sebastiaan van.
(2017)
PyRETIS: A well-done, medium-sized python library for rare events.
Journal of Computational Chemistry
Academic article
-
Cabriolu, Raffaela;
Skjelbred, Kristin Marie;
Bolhuis, Peter G;
Erp, Titus Sebastiaan van.
(2017)
Foundations and latest advances in replica exchange transition interface sampling.
Journal of Chemical Physics
Academic article
-
Riccardi, Enrico;
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2017)
Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling.
The Journal of Physical Chemistry Letters
Academic article
-
Moqadam, Mahmoud;
Riccardi, Enrico;
Trinh, Thuat;
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2017)
Rare event simulations reveal subtle key steps in aqueous silicate condensation.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Erp, Titus Sebastiaan van;
Moqadam, Mahmoud;
Riccardi, Enrico;
Lervik, Anders.
(2016)
Analyzing Complex Reaction Mechanisms Using Path Sampling.
Journal of Chemical Theory and Computation
Academic article
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2015)
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison.
Journal of Chemical Physics
Academic article
-
Trinh, Thuat;
Erp, Titus Sebastiaan van;
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
-
Moqadam, Mahmoud;
Riccardi, Enrico;
Trinh, Thuat;
Åstrand, Per-Olof;
Erp, Titus Sebastiaan van.
(2015)
A test on reactive force fields for the study of silica dimerization reactions.
Journal of Chemical Physics
Academic article
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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
-
Lervik, Anders;
Erp, Titus Sebastiaan van.
(2015)
Gluing Potential Energy Surfaces with Rare Event Simulations.
Journal of Chemical Theory and Computation
Academic article
-
Mehandzhiyski, Aleksandar Yordanov;
Riccardi, Enrico;
Erp, Titus Sebastiaan van;
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;
Erp, Titus Sebastiaan van;
Bedeaux, Dick.
(2015)
Heat and mass transfer across interfaces in complex nanogeometries.
Physical Review Letters
Academic article
-
Trinh, Thuat;
Waage, Magnus Heskestad;
Erp, Titus Sebastiaan van;
Kjelstrup, Signe.
(2015)
Low barriers for hydrogen diffusion in sII clathrate.
Physical Chemistry, Chemical Physics - PCCP
Academic article
-
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.;
Erp, Titus Sebastiaan van.
(2014)
Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites.
Journal of Physical Chemistry C
Academic article
-
Erp, Titus Sebastiaan van;
Trinh, Thuat;
Kjelstrup, Signe;
Glavatskiy, Kirill.
(2014)
On the relation between the Langmuir and thermodynamic flux equations.
Frontiers in Physics
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
-
Martin-Calvo, Ana;
Calero, Sofia;
Martens, Johan A.;
Erp, Titus Sebastiaan van.
(2013)
Adsorption of Polar Enantiomers in Achiral Zeolites.
Journal of Physical Chemistry C
Academic article
-
Juraszek, Jarek;
Saladino, Giorgio;
Erp, Titus Sebastiaan van;
Gervasio, Francesco L..
(2013)
Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables.
Physical Review Letters
Academic article
Report
-
Erp, Titus Sebastiaan van;
rossvoll, jostein;
Lervik, Anders.
(2022)
Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Erp, Titus Sebastiaan van;
Welfler, Benjamin;
Zhang, Daniel Tianhou.
(2022)
Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Erp, Titus Sebastiaan van;
selavko, katrina;
Lervik, Anders.
(2022)
Protein Folding of Chignolin.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2019)
Simulating the unwinding of DNA - Method development, application and didactic dissemination.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Moqadam, Mahmoud;
Erp, Titus Sebastiaan van;
Åstrand, Per-Olof.
(2016)
Mechanistic Study of Chemical Reactions Using Path Sampling.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Doctoral dissertation
-
Aarøen, Ola;
Erp, Titus Sebastiaan van.
(2016)
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
-
Dahlen, Oda;
Erp, Titus Sebastiaan van.
(2013)
The dynamics of DNA denaturation.
Norges teknisk-naturvitenskapelige universitet
Norges teknisk-naturvitenskapelige universitet
Masters thesis
Teaching
Courses
Outreach
2023
-
PosterZhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; Erp, Titus Sebastiaan van. (2023) Highly Parallel Path Sampling with Asynchronous and Infinite Replica Exchange. TRAINS conference , Oslo 2023-11-27 - 2023-11-30
-
Academic lectureZhang, Daniel Tianhou; Erp, Titus Sebastiaan van. (2023) Pushing the Limits of Time Scales in Molecular Simulation. Science lecture , Stavanger 2023-06-08 - 2023-06-08
2021
-
Academic lectureErp, Titus Sebastiaan van. (2021) Fast Monte Carlo moves in path space. Leiden Lorentz center , Leiden 2021-09-06 - 2021-09-10
2020
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Academic lectureErp, Titus Sebastiaan van. (2020) Studying water dissociation using Monte Carlo in path space. International Virtual Conference on New directions for modelling nanocrystal catalysts , Haifa // ZOOM 2020-07-07 - 2020-07-07
2019
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Academic lectureRoet, Sander; Erp, Titus Sebastiaan van. (2019) Transition state based replica exchange interface sampling (TS-RETIS). NKS meeting , Trondheim 2019-10-08 - 2019-10-09
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Academic lectureErp, Titus Sebastiaan van. (2019) Unraveling the mechanisms of chemical reactions using rare event simulation techniques. mini-symposium on computational techniques for Physics and Chemistry , Leuven 2019-05-22 - 2019-05-22
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Academic lectureErp, Titus Sebastiaan van. (2019) Transition Path Sampling methods. Theoretical Chemistry and Spectroscopy Han-sur-Lesse, Belgium 2019-11-25 - 2019-11-29
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Academic lectureErp, Titus Sebastiaan van. (2019) Replica Exchange Transition Interface Sampling. Seminars at Ecole des Ponts ParisTech CERMICS & IBPC, Paris, France , Paris 2019-12-19 - 2019-12-19
2018
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Academic lectureErp, Titus Sebastiaan van; Lervik, Anders; Riccardi, Enrico. (2018) Reaching long time scales with PyRETIS: A well-done, medium-sized python library for rare events. SCM developers day , Amsterdam 2018-03-26 - 2018-03-29
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Academic lectureErp, Titus Sebastiaan van. (2018) Transition path sampling approaches for the study of rare events. Advances in Computational Statistical Physics , Marseille 2018-09-17 - 2018-09-21
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Academic lectureErp, Titus Sebastiaan van. (2018) Path sampling and machine learning to identify reaction triggers. ECAM State-of-the Art Workshop: Large scale activated event simulations , Vienna 2018-10-01 - 2018-10-03
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Academic lectureErp, Titus Sebastiaan van. (2018) Path sampling and machine learning to identify reaction triggers. Berkeley theoretical physics seminar series , Berkeley 2018-11-15 - 2018-11-15
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Academic lectureSvenum, Ingeborg-Helene; Wang, Zhaohui; Lervik, Anders; Armstrong, Jeff; Erp, Titus Sebastiaan van; Andersson, Stefan. (2018) Modelling phase transformations in silicon materials. Norwegian Solar Cell Conference , Son 2018-05-02 - 2018-05-03
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PosterRiccardi, Enrico; Lervik, Anders; Erp, Titus Sebastiaan van. (2018) Multiscale resolution -in time- rare events simulations. Multi-resolution simulations of intracellular processes , The Royal Society at Chicheley Hall, Buckinghamshire 2018-08-24 - 2018-08-25
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Academic lectureErp, Titus Sebastiaan van. (2018) Unraveling the mechanisms of chemical reactions using rare event simulation with ab initio dynamics. Van Geuns Lectures , Amsterdam 2018-06-04 - 2018-06-04
2017
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Academic lectureErp, Titus Sebastiaan van; Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Trinh, Thuat. (2017) Rare event simulations reveal subtle key steps in aqueous silicate condensation. FEMEX-NL 2017 2017-06-22 - 2017-06-25
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LectureErp, Titus Sebastiaan van. (2017) From Transition Path Sampling (TPS) to Replica Exchange Transition Interface Sampling (RETIS): Theory, Applications and some demonstration using the PyRETIS program. Lorentz Center 2017-08-14 - 2017-08-15
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Academic lectureErp, Titus Sebastiaan van; Lervik, Anders; Moqadam, Mahmoud; Riccardi, Enrico. (2017) Concerted and stepwise autoionization of water. ICCMSE 2017 2017-04-21 - 2017-04-25
2016
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Academic lectureErp, Titus Sebastiaan van; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders. (2016) Reaction coordinates from molecular trajectories. Lorentz center WORKSHOP: Reaction coordinates from molecular trajectories , Leiden 2016-08-29 - 2016-09-02
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Academic lectureErp, Titus Sebastiaan van. (2016) Replica Exchange Transition Interface Sampling: The Latest Method Developments and Applications using Ab Initio Molecular Dynamics. American Chemical Society National Meeting, March 13-17, San Diego, USA 2016-03-13 - 2016-03-17
2015
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InterviewWilhelmsen, Øivind; Brandslet, Steinar; Erp, Titus Sebastiaan van. (2015) Norske forskere med store oppdagelser om nanopartikler. Teknisk ukeblad Teknisk ukeblad [Internet] 2015-04-23
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PosterTrinh, Thuat; Waage, Magnus Heskestad; Erp, Titus Sebastiaan van; Kjelstrup, Signe. (2015) Multi scale modeling of gas hydrate transport. Nano@NTNU Symposium 2015-11-11 - 2015-11-11
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LectureSkjelbred, Kristin Marie; Andersson, Stefan; Åstrand, Per-Olof; Erp, Titus Sebastiaan van; Støvneng, Jon Andreas. (2015) Reduction of chromium oxide by methane: Density functional theory studies. Pacifichem , Honolulu, Hawaii 2015-12-15 - 2015-12-20
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PosterLervik, Anders; Erp, Titus Sebastiaan van. (2015) Gluing potential energy surfaces with rare event simulations. Årsmøte NKS , Bergen 2015-06-29 - 2015-06-30
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PosterLervik, Anders; Erp, Titus Sebastiaan van. (2015) Gluing potential energy surfaces with rare event simulations. Mainz Materials Simulation Days 2015 , Mainz 2015-06-10 - 2015-06-12
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PosterDahlen, Oda; Erp, Titus Sebastiaan van. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. From trajectories to reaction coordinates: making sense of molecular simulation data , Wien 2015-09-16 - 2015-09-18
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PosterLervik, Anders; Erp, Titus Sebastiaan van. (2015) Gluing potential energy surfaces with rare event simulations. CECAM Workshop - From trajectories to reaction coordinates: making sense of molecular simulation data , Wien 2015-09-16 - 2015-09-18
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PosterRiccardi, Enrico; Erp, Titus Sebastiaan van. (2015) New Monte Carlo moves for path sampling: 'stone skipping' and 'web throwing'. CECAM-ESI Workshop , Vienna 2015-09-16 - 2015-09-18
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LectureRiccardi, Enrico; Erp, Titus Sebastiaan van. (2015) COALESCENCE IN LIQUID-LIQUID EMULSION: Rare Events method to study Thin Film Breakage. Annual Meeting in Quantum and Computational Chemistry in Bergen , Bergen 2015-06-29 - 2015-06-30
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PosterMoqadam, Mahmoud; Erp, Titus Sebastiaan van. (2015) A Computational Study of Silica Dimerization Reaction. Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter 2015-06-10 - 2015-06-12
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Academic lectureErp, Titus Sebastiaan van. (2015) ICCRAM SEMINAR: Reaction path sampling using rare event simulation techniques. ICCRAM SEMINAR , Burgos 2015-11-10 - 2015-11-10
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PosterRiccardi, Enrico; Erp, Titus Sebastiaan van. (2015) COALESCENCE IN LIQUID-LIQUID EMULSIONS. Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter , Mainz 2015-06-10 - 2015-06-12
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LectureErp, Titus Sebastiaan van; Riccardi, Enrico; Lervik, Anders. (2015) A new approach to analyze path ensembles. From trajectories to reaction coordinates: making sense of molecular simulation data, CECAM workshop at the Erwin Schrodinger Institute in Vienna , Vienna 2015-09-16 - 2015-09-18
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LectureErp, Titus Sebastiaan van. (2015) Simulating Rare Events in Equilibrium and Non-Equilibrium Systems. Mainz Materials Simulation Days at the Max Planck Institute 2015-06-10 - 2015-06-12
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PosterMoqadam, Mahmoud; Erp, Titus Sebastiaan van. (2015) Reactive Born-Oppenheimer Molecular Dynamic via Rare Event Method. From trajectories to reaction coordinates: making sense of molecular simulation data , Vienna 2015-09-16 - 2015-09-18
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PosterRiccardi, Enrico; Erp, Titus Sebastiaan van. (2015) COALESCENCE -THIN FILM BREAKAGE MECHANISM- A STUDY BASED ON MOLECULAR DYNAMIC SIMULATION AND RARE EVENT APPROACH. ECCE10+ECAB3+EPIC5 congress , Nice 2015-09-27 - 2015-10-01
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PosterTrinh, Thuat; Kjelstrup, Signe; Erp, Titus Sebastiaan van; Waage, Magnus Heskestad. (2015) FREE ENERGY OF CO2 AND CH4 DIFFUSION IN HYDRATE. The 8th Trondheim CCS Conference 2015-06-16 - 2015-06-18
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LectureMehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; Erp, Titus Sebastiaan van; Trinh, Thuat; Grimes, Brian Arthur. (2015) Ab initio molecular dynamics study on the interactions between propanoate ion and metal ions in water. Twentieth International Workshop on Quantum Systems in Chemistry, Physics and Biology 2015-09-14 - 2015-09-20
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InterviewWilhelmsen, Øivind; Erp, Titus Sebastiaan van; Brandslet, Steinar. (2015) Store oppdagelser om små partikler. Gemini Gemini [Internet] 2015-02-23
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LectureTrinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe; Erp, Titus Sebastiaan van; Grande, Carlos Adolfo. (2015) Finding equilibrium constants for CO2 and CH4 adsorption on activated carbon. The 13th Joint European Thermodynamics Conference, JETC2015 , Nancy 2015-05-20 - 2015-05-22
2014
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Academic lectureErp, Titus Sebastiaan van. (2014) Reaction rate calculation using path sampling: pitfalls and opportunities. Telluride Research Center, Colorado, USA 2014-07-07 - 2014-07-11
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PosterErp, Titus Sebastiaan van. (2014) On the relation between the Langmuir and thermodynamic flux equations. Lorentz workshop: Nanothermodynamics, For Equilibrium and Non-Equilibrium , Leiden 2014-12-01 - 2014-12-05
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LectureTrinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe; Erp, Titus Sebastiaan van; Nagel, Henrik Rojas; Holvik, Egil. (2014) Thermodynamics of CO2 adsorbed on a graphite surface. Lorentz Workshop: Nanothermodynamics: For Equilibrium and Non-Equilibrium, Leiden, Netherlands , Leiden 2014-12-01 - 2014-12-05
2012
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Academic lectureErp, Titus Sebastiaan van. (2012) Dynamical Rare event simulation techniques for equilibrium and non‐equilibrium systems. IWNET 2012: 6th International Workshop on Nonequilibrium Thermodynamics and 3rd Lars Onsager Symposium , Røros 2012-08-19 - 2012-08-24
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Academic lectureErp, Titus Sebastiaan van. (2012) Dynamical rare event simulation techniques forequilibrium and non-equilibrium systems. Modelling the Dynamics of Complex Molecular Systems , Leiden 2012-08-13 - 2012-08-17