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
2024
-
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
-
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
2023
-
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
-
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
2022
-
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
-
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
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
-
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
-
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
-
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
-
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
-
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
-
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
-
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
Knowledge Transfer
2023
-
Academic lectureZhang, Daniel Tianhou; van Erp, Titus Sebastiaan. (2023) Pushing the Limits of Time Scales in Molecular Simulation. Universitetet i Stavanger Science lecture , Stavanger 2023-06-08 - 2023-06-08
-
PosterZhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; van Erp, Titus Sebastiaan. (2023) Highly Parallel Path Sampling with Asynchronous and Infinite Replica Exchange. Norwegian Chemical Society TRAINS conference , Oslo 2023-11-27 - 2023-11-30
2021
-
Academic lecturevan Erp, Titus Sebastiaan. (2021) Fast Monte Carlo moves in path space. Profs Bolhuis, Hummer, Rogal Leiden Lorentz center , Leiden 2021-09-06 - 2021-09-10
2020
-
Academic lecturevan Erp, Titus Sebastiaan. (2020) Studying water dissociation using Monte Carlo in path space. Technion – Israel Institute of Technology International Virtual Conference on New directions for modelling nanocrystal catalysts , Haifa // ZOOM 2020-07-07 - 2020-07-07
2019
-
Academic lectureRoet, Sander; van Erp, Titus Sebastiaan. (2019) Transition state based replica exchange interface sampling (TS-RETIS). NKS meeting , Trondheim 2019-10-08 - 2019-10-09
-
Academic lecturevan Erp, Titus Sebastiaan. (2019) Unraveling the mechanisms of chemical reactions using rare event simulation techniques. KU Leuven mini-symposium on computational techniques for Physics and Chemistry , Leuven 2019-05-22 - 2019-05-22
-
Academic lecturevan Erp, Titus Sebastiaan. (2019) Transition Path Sampling methods. Theoretical Chemistry and Spectroscopy Han-sur-Lesse, Belgium 2019-11-25 - 2019-11-29
-
Academic lecturevan Erp, Titus Sebastiaan. (2019) Replica Exchange Transition Interface Sampling. Ecole des Ponts ParisTech CERMICS & IBPC, Paris, France Seminars at Ecole des Ponts ParisTech CERMICS & IBPC, Paris, France , Paris 2019-12-19 - 2019-12-19
2018
-
Academic lecturevan Erp, Titus Sebastiaan. (2018) Unraveling the mechanisms of chemical reactions using rare event simulation with ab initio dynamics. University of Amsterdam Van Geuns Lectures , Amsterdam 2018-06-04 - 2018-06-04
-
PosterRiccardi, Enrico; Lervik, Anders; van Erp, Titus Sebastiaan. (2018) Multiscale resolution -in time- rare events simulations. Theo Murphy international scientific Multi-resolution simulations of intracellular processes , The Royal Society at Chicheley Hall, Buckinghamshire 2018-08-24 - 2018-08-25
-
Academic lecturevan Erp, Titus Sebastiaan. (2018) Transition path sampling approaches for the study of rare events. CIRM: Centre International de Rencontre MAthematique Advances in Computational Statistical Physics , Marseille 2018-09-17 - 2018-09-21
-
Academic lecturevan Erp, Titus Sebastiaan; Lervik, Anders; Riccardi, Enrico. (2018) Reaching long time scales with PyRETIS: A well-done, medium-sized python library for rare events. SCM: Software for Chemistry and Materials SCM developers day , Amsterdam 2018-03-26 - 2018-03-29
-
Academic lectureSvenum, Ingeborg-Helene; Wang, Zhaohui; Lervik, Anders; Armstrong, Jeff; van Erp, Titus Sebastiaan; Andersson, Stefan. (2018) Modelling phase transformations in silicon materials. Norwegian Solar Cell Conference , Son 2018-05-02 - 2018-05-03
-
Academic lecturevan Erp, Titus Sebastiaan. (2018) Path sampling and machine learning to identify reaction triggers . University of California, Berkeley, USA Berkeley theoretical physics seminar series , Berkeley 2018-11-15 - 2018-11-15
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Academic lecturevan Erp, Titus Sebastiaan. (2018) Path sampling and machine learning to identify reaction triggers. CECAM-AT, Schrodinger institute ECAM State-of-the Art Workshop: Large scale activated event simulations , Vienna 2018-10-01 - 2018-10-03
2017
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Academic lecturevan Erp, Titus Sebastiaan; Lervik, Anders; Moqadam, Mahmoud; Riccardi, Enrico. (2017) Concerted and stepwise autoionization of water . ICCMSE 2017 2017-04-21 - 2017-04-25
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Lecturevan Erp, Titus Sebastiaan. (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 lecturevan Erp, Titus Sebastiaan; 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
2016
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Academic lecturevan Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders. (2016) Reaction coordinates from molecular trajectories. Lorentz center WORKSHOP: “Reaction coordinates from molecul Lorentz center WORKSHOP: Reaction coordinates from molecular trajectories , Leiden 2016-08-29 - 2016-09-02
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Academic lecturevan Erp, Titus Sebastiaan. (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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Academic lecturevan Erp, Titus Sebastiaan. (2015) ICCRAM SEMINAR: Reaction path sampling using rare event simulation techniques. ICCRAM ICCRAM SEMINAR , Burgos 2015-11-10 - 2015-11-10
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LectureMehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; 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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Lecturevan Erp, Titus Sebastiaan. (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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PosterRiccardi, Enrico; van Erp, Titus Sebastiaan. (2015) New Monte Carlo moves for path sampling: 'stone skipping' and 'web throwing'. CECAM CECAM-ESI Workshop , Vienna 2015-09-16 - 2015-09-18
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LectureRiccardi, Enrico; van Erp, Titus Sebastiaan. (2015) COALESCENCE IN LIQUID-LIQUID EMULSION: Rare Events method to study Thin Film Breakage. Norwegian Chemical Society Annual Meeting in Quantum and Computational Chemistry in Bergen , Bergen 2015-06-29 - 2015-06-30
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Lecturevan Erp, Titus Sebastiaan; 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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PosterRiccardi, Enrico; van Erp, Titus Sebastiaan. (2015) COALESCENCE IN LIQUID-LIQUID EMULSIONS. Max Plank Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter , Mainz 2015-06-10 - 2015-06-12
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PosterLervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing potential energy surfaces with rare event simulations. Norsk kjemisk selskap Årsmøte NKS , Bergen 2015-06-29 - 2015-06-30
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PosterLervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing potential energy surfaces with rare event simulations. Max Planck Institute for Polymer Research Mainz Materials Simulation Days 2015 , Mainz 2015-06-10 - 2015-06-12
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PosterLervik, Anders; van Erp, Titus Sebastiaan. (2015) Gluing potential energy surfaces with rare event simulations. CECAM CECAM Workshop - From trajectories to reaction coordinates: making sense of molecular simulation data , Wien 2015-09-16 - 2015-09-18
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PosterTrinh, Thuat; Waage, Magnus Heskestad; van Erp, Titus Sebastiaan; Kjelstrup, Signe. (2015) Multi scale modeling of gas hydrate transport. Nano@NTNU Symposium 2015-11-11 - 2015-11-11
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InterviewWilhelmsen, Øivind; Brandslet, Steinar; van Erp, Titus Sebastiaan. (2015) Norske forskere med store oppdagelser om nanopartikler. Teknisk ukeblad Teknisk ukeblad [Internet] 2015-04-23
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LectureSkjelbred, Kristin Marie; Andersson, Stefan; Åstrand, Per-Olof; van Erp, Titus Sebastiaan; Støvneng, Jon Andreas. (2015) Reduction of chromium oxide by methane: Density functional theory studies. Pacific basin societies Pacifichem , Honolulu, Hawaii 2015-12-15 - 2015-12-20
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PosterRiccardi, Enrico; van Erp, Titus Sebastiaan. (2015) COALESCENCE -THIN FILM BREAKAGE MECHANISM- A STUDY BASED ON MOLECULAR DYNAMIC SIMULATION AND RARE EVENT APPROACH. ECCE10+ECAB3+EPIC5 ECCE10+ECAB3+EPIC5 congress , Nice 2015-09-27 - 2015-10-01
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PosterMoqadam, Mahmoud; van Erp, Titus Sebastiaan. (2015) A Computational Study of Silica Dimerization Reaction. Max Planck Institute for Polymer Research Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter 2015-06-10 - 2015-06-12
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PosterMoqadam, Mahmoud; van Erp, Titus Sebastiaan. (2015) Reactive Born-Oppenheimer Molecular Dynamic via Rare Event Method. Erwin Schrödinger Institute From trajectories to reaction coordinates: making sense of molecular simulation data , Vienna 2015-09-16 - 2015-09-18
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PosterDahlen, Oda; van Erp, Titus Sebastiaan. (2015) Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. CECAM, ESI From trajectories to reaction coordinates: making sense of molecular simulation data , Wien 2015-09-16 - 2015-09-18
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InterviewWilhelmsen, Øivind; van Erp, Titus Sebastiaan; Brandslet, Steinar. (2015) Store oppdagelser om små partikler. Gemini Gemini [Internet] 2015-02-23
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LectureTrinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe; van Erp, Titus Sebastiaan; 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
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PosterTrinh, Thuat; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Waage, Magnus Heskestad. (2015) FREE ENERGY OF CO2 AND CH4 DIFFUSION IN HYDRATE. The 8th Trondheim CCS Conference 2015-06-16 - 2015-06-18
2014
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Postervan Erp, Titus Sebastiaan. (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; van Erp, Titus Sebastiaan; 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
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Academic lecturevan Erp, Titus Sebastiaan. (2014) Reaction rate calculation using path sampling: pitfalls and opportunities. Telluride Research Center, Colorado, USA 2014-07-07 - 2014-07-11
2012
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Academic lecturevan Erp, Titus Sebastiaan. (2012) Dynamical rare event simulation techniques forequilibrium and non-equilibrium systems. Peter Bolhuis, Bernd Ensing, Eric vanden Eijnden Modelling the Dynamics of Complex Molecular Systems , Leiden 2012-08-13 - 2012-08-17
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Academic lecturevan Erp, Titus Sebastiaan. (2012) Dynamical Rare event simulation techniques for equilibrium and non‐equilibrium systems. S. Kjelstrup, D. Bedeaux,K. Glavatskiy, M. Kroger IWNET 2012: 6th International Workshop on Nonequilibrium Thermodynamics and 3rd Lars Onsager Symposium , Røros 2012-08-19 - 2012-08-24