2024
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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
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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
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2023
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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
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4. |
van Erp, Titus Sebastiaan. How far can we stretch the timescale with RETIS?. Europhysics letters 2023 ;Volume 143.(3) p. - NTNU
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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
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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
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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
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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
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2022
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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
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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
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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
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12. |
; rossvoll, jostein. Extracting Dynamical Information from Complex Systems using Advanced Path Sampling Techniques. : NTNU 2022 48 p. NTNU
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13. |
; selavko, katrina. Protein Folding of Chignolin. : NTNU 2022 100 p. NTNU
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14. |
; Welfler, Benjamin. Using PyRETIS to study electron transfer reactions between Ru(II)/Ru(III) in an aqueous solution. : NTNU 2022 69 p. NTNU
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2021
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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
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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
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17. |
van Erp, Titus Sebastiaan. Fast Monte Carlo moves in path space. Leiden Lorentz center; 2021-09-06 - 2021-09-10 NTNU
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2020
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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
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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
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2019
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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
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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
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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
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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
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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
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25. |
van Erp, Titus Sebastiaan. Transition Path Sampling methods. Theoretical Chemistry and Spectroscopy Han-sur-Lesse, Belgium; 2019-11-25 - 2019-11-29 NTNU
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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
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2018
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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2017
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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
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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
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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
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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
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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
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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
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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
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2016
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45. |
Aarøen, Ola. Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. : NTNU, IKJ 2016 103 p. NTNU
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46. |
Moqadam, Mahmoud. Mechanistic Study of Chemical Reactions Using Path Sampling. : Skipnes Kommunikasjon as 2016 (ISBN 978+82+326+2070+8) 160 p. NTNU
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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
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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
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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
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2015
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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
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