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2024
1 Vervust, Wouter; Zhang, Daniel Tianhou; Ghysels, An; Roet, Sander Johannes Simon; van Erp, Titus Sebastiaan; Riccardi, Enrico.
PyRETIS 3: Conquering rare and slow events without boundaries. Journal of Computational Chemistry 2024
NTNU UIS Untitled
 
2 Zhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; van Erp, Titus Sebastiaan.
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 2024 ;Volume 121.
NTNU Untitled
 
2023
3 Bordvik, Silje; van Erp, Titus Sebastiaan; Ucar, Seniz; Næss, Erling.
Predicting Silica Deposition from Superheated, Pressurized Steam Using Numerical Modeling of Nucleation, Agglomeration and Deposition. Energies 2023 ;Volume 16.(19) p. -
NTNU Untitled
 
4 van Erp, Titus Sebastiaan.
How far can we stretch the timescale with RETIS?. Europhysics letters 2023 ;Volume 143.(3) p. -
NTNU Untitled
 
5 Vervust, Wouter; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan; Ghysels, An.
Path sampling with memory reduction and replica exchange to reach long permeation timescales. Biophysical Journal 2023 p. -
NTNU Untitled
 
6 Zhang, Daniel Tianhou; Baldauf, Lukas; Roet, Sander Johannes Simon; Lervik, Anders; van Erp, Titus Sebastiaan.
Highly Parallel Path Sampling with Asynchronous and Infinite Replica Exchange. TRAINS conference; 2023-11-27 - 2023-11-30
NTNU Untitled
 
7 Zhang, Daniel Tianhou; Riccardi, Enrico; van Erp, Titus Sebastiaan.
Enhanced path sampling using subtrajectory Monte Carlo moves. Journal of Chemical Physics 2023
NTNU UiO Untitled
 
8 Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan.
Pushing the Limits of Time Scales in Molecular Simulation. Science lecture; 2023-06-08 - 2023-06-08
NTNU Untitled
 
2022
9 Aarøen, Ola; Riccardi, Enrico; van Erp, Titus Sebastiaan; Sletmoen, Marit.
Thin film breakage in oil–in–water emulsions, a multidisciplinary study. Colloids and Surfaces A: Physicochemical and Engineering Aspects 2022 ;Volume 632. p. 127808-
NTNU UiO Untitled
 
10 Lervik, Anders; Svenum, Ingeborg-Helene; Wang, Zhaohui; Cabriolu, Raffaela; Riccardi, Enrico; Andersson, Stefan; van Erp, Titus Sebastiaan.
The role of pressure and defects in the wurtzite to rock salt transition in cadmium selenide. Physical Chemistry, Chemical Physics - PCCP 2022 ;Volume 24.(14) p. 8378-8386
NTNU SINTEF UiO Untitled
 
11 Roet, Sander Johannes Simon; Zhang, Daniel Tianhou; van Erp, Titus Sebastiaan.
Exchanging Replicas with Unequal Cost, Infinitely and Permanently. Journal of Physical Chemistry A 2022
NTNU Untitled
 
12 ; rossvoll, jostein.
Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques. : NTNU 2022 48 p.
NTNU Untitled
 
13 ; selavko, katrina.
Protein Folding of Chignolin. : NTNU 2022 100 p.
NTNU Untitled
 
14 ; Welfler, Benjamin.
Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution. : NTNU 2022 69 p.
NTNU Untitled
 
2021
15 Ghysels, An; Roet, Sander; Davoudi, Samaneh; van Erp, Titus Sebastiaan.
Exact non-Markovian permeability from rare event simulations. Physical Review Research (PRResearch) 2021 ;Volume 3.(3) p. 033068-
NTNU Untitled
 
16 Riccardi, Enrico; Krämer, Andreas; van Erp, Titus Sebastiaan; Ghysels, An.
Permeation Rates of Oxygen through a Lipid Bilayer Using Replica Exchange Transition Interface Sampling. Journal of Physical Chemistry B 2021 ;Volume 125.(1) p. 193-201
NTNU Untitled
 
17 van Erp, Titus Sebastiaan.
Fast Monte Carlo moves in path space. Leiden Lorentz center; 2021-09-06 - 2021-09-10
NTNU Untitled
 
2020
18 Dahlen, Oda; Lervik, Anders; Aarøen, Ola; Cabriolu, Raffaela; Lyng, Reidar; van Erp, Titus Sebastiaan.
Teaching complex molecular simulation algorithms: Using self‐evaluation to tailor web‐based exercises at an individual level. Computer Applications in Engineering Education 2020 ;Volume 28.(4) p. 779-791
NTNU Untitled
 
19 van Erp, Titus Sebastiaan.
Studying water dissociation using Monte Carlo in path space. International Virtual Conference on New directions for modelling nanocrystal catalysts; 2020-07-07 - 2020-07-07
NTNU Untitled
 
2019
20 Dahlen, Oda.
Simulating the unwinding of DNA.Method development, application and didactic dissemination.. : NTNU Grafisk senter 2019 (ISBN 978-82-326-3636-5) 132 p.
NTNU Untitled
 
21 Ok, Salim; Mahmoodinia, Mehdi; Rajasekaran, Navvamani; Sabti, Mohamed A.; Lervik, Anders; van Erp, Titus Sebastiaan; Cabriolu, Raffaela.
Molecular Structure and Solubility Determination of Asphaltenes. Energy & Fuels 2019 ;Volume 33.(9) p. 8258-8270
NTNU Untitled
 
22 Riccardi, Enrico; Lervik, Anders; Roet, Sander; Aarøen, Ola; van Erp, Titus Sebastiaan.
PyRETIS 2: An improbability drive for rare events. Journal of Computational Chemistry 2019 ;Volume 41.(4) p. -
NTNU Untitled
 
23 Roet, Sander; van Erp, Titus Sebastiaan.
Transition state based replica exchange interface sampling (TS-RETIS). NKS meeting; 2019-10-08 - 2019-10-09
NTNU Untitled
 
24 van Erp, Titus Sebastiaan.
Replica Exchange Transition Interface Sampling. Seminars at Ecole des Ponts ParisTech CERMICS &  IBPC, Paris, France; 2019-12-19 - 2019-12-19
NTNU Untitled
 
25 van Erp, Titus Sebastiaan.
Transition Path Sampling methods. Theoretical Chemistry and Spectroscopy Han-sur-Lesse, Belgium; 2019-11-25 - 2019-11-29
NTNU Untitled
 
26 van Erp, Titus Sebastiaan.
Unraveling the mechanisms of chemical reactions using rare event simulation techniques. mini-symposium on computational techniques for Physics and Chemistry; 2019-05-22 - 2019-05-22
NTNU Untitled
 
2018
27 Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago.
Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology 2018 ;Volume 15.(6) p. -
NTNU Untitled
 
28 Maslechko, Anastasiia; Verstraelen, Toon; van Erp, Titus Sebastiaan; Riccardi, Enrico.
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes. Physical Chemistry, Chemical Physics - PCCP 2018 ;Volume 20.(31) p. 20678-20687
NTNU Untitled
 
29 Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Venkatraman, Vishwesh; Alsberg, Bjørn Kåre; van Erp, Titus Sebastiaan.
Local initiation conditions for water autoionization. Proceedings of the National Academy of Sciences of the United States of America 2018 ;Volume 115.(20) p. E4569-E4576
NTNU Untitled
 
30 Riccardi, Enrico; Lervik, Anders; van Erp, Titus Sebastiaan.
Multiscale resolution -in time- rare events simulations. Multi-resolution simulations of intracellular processes; 2018-08-24 - 2018-08-25
NTNU Untitled
 
31 Svenum, Ingeborg-Helene; Wang, Zhaohui; Lervik, Anders; Armstrong, Jeff; van Erp, Titus Sebastiaan; Andersson, Stefan.
Modelling phase transformations in silicon materials. Norwegian Solar Cell Conference; 2018-05-02 - 2018-05-03
NTNU SINTEF Untitled
 
32 van Erp, Titus Sebastiaan.
Path sampling and machine learning to identify reaction triggers. ECAM State-of-the Art Workshop: Large scale activated event simulations; 2018-10-01 - 2018-10-03
NTNU Untitled
 
33 van Erp, Titus Sebastiaan.
Path sampling and machine learning to identify reaction triggers. Berkeley theoretical physics seminar series; 2018-11-15 - 2018-11-15
NTNU Untitled
 
34 van Erp, Titus Sebastiaan.
Transition path sampling approaches for the study of rare events. Advances in Computational Statistical Physics; 2018-09-17 - 2018-09-21
NTNU Untitled
 
35 van Erp, Titus Sebastiaan.
Unraveling the mechanisms of chemical reactions using rare event simulation with ab initio dynamics. Van Geuns Lectures; 2018-06-04 - 2018-06-04
NTNU Untitled
 
36 van Erp, Titus Sebastiaan; Lervik, Anders; Riccardi, Enrico.
Reaching long time scales with PyRETIS: A well-done, medium-sized python library for rare events. SCM developers day; 2018-03-26 - 2018-03-29
NTNU Untitled
 
37 Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan.
Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics 2018 ;Volume 148.(21) p. 1-8
NTNU Untitled
 
2017
38 Cabriolu, Raffaela; Skjelbred, Kristin Marie; Bolhuis, Peter G; van Erp, Titus Sebastiaan.
Foundations and latest advances in replica exchange transition interface sampling. Journal of Chemical Physics 2017 ;Volume 147.(15) p. -
NTNU Untitled
 
39 Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan.
PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry 2017 ;Volume 38.(28) p. 2439-2451
NTNU Untitled
 
40 Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Lervik, Anders; van Erp, Titus Sebastiaan.
Rare event simulations reveal subtle key steps in aqueous silicate condensation. Physical Chemistry, Chemical Physics - PCCP 2017 ;Volume 19.(20) p. 13361-13371
NTNU Untitled
 
41 Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan.
Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters 2017 ;Volume 8.(18) p. 4456-4460
NTNU Untitled
 
42 van Erp, Titus Sebastiaan.
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
NTNU Untitled
 
43 van Erp, Titus Sebastiaan; Lervik, Anders; Moqadam, Mahmoud; Riccardi, Enrico.
Concerted and stepwise autoionization of water. ICCMSE 2017; 2017-04-21 - 2017-04-25
NTNU Untitled
 
44 van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Lervik, Anders; Riccardi, Enrico; Trinh, Thuat.
Rare event simulations reveal subtle key steps in aqueous silicate condensation. FEMEX-NL 2017; 2017-06-22 - 2017-06-25
NTNU Untitled
 
2016
45 Aarøen, Ola.
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. : NTNU, IKJ 2016 103 p.
NTNU Untitled
 
46 Moqadam, Mahmoud.
Mechanistic Study of Chemical Reactions Using Path Sampling. : Skipnes Kommunikasjon as 2016 (ISBN 978+82+326+2070+8) 160 p.
NTNU Untitled
 
47 van Erp, Titus Sebastiaan.
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
NTNU Untitled
 
48 van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders.
Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation 2016 ;Volume 12.(11) p. 5398-5410
NTNU Untitled
 
49 van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders.
Reaction coordinates from molecular trajectories. Lorentz center WORKSHOP: Reaction coordinates from molecular trajectories; 2016-08-29 - 2016-09-02
NTNU Untitled
 
2015
50 Dahlen, Oda; van Erp, Titus Sebastiaan.
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics 2015 ;Volume 142.(23) p. -
NTNU Untitled
 
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