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2019
1 Dahlen, Oda.
Simulating the unwinding of DNA.Method development, application and didactic dissemination.. : NTNU Grafisk senter 2019 (ISBN 978-82-326-3636-5) 132 s.
NTNU Untitled
 
2 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
NTNU Untitled
 
3 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
4 Marty-Roda, Marta; Dahlen, Oda; van Erp, Titus Sebastiaan; Cuesta-Lopez, Santiago.
Improving the mesoscopic modeling of DNA denaturation dynamics. Physical Biology 2018 ;Volum 15.(6) s. -
NTNU Untitled
 
5 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 ;Volum 20.(31) s. 20678-20687
NTNU Untitled
 
6 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 ;Volum 115.(20) s. E4569-E4576
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7 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
 
8 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
 
9 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
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10 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
 
11 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
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12 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
 
13 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
 
14 Waage, Magnus Heskestad; Trinh, Thuat; van Erp, Titus Sebastiaan.
Diffusion of gas mixtures in the sI hydrate structure. Journal of Chemical Physics 2018 ;Volum 148.(21) s. 1-8
NTNU Untitled
 
2017
15 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 ;Volum 147.(15) s. -
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16 Lervik, Anders; Riccardi, Enrico; van Erp, Titus Sebastiaan.
PyRETIS: A well-done, medium-sized python library for rare events. Journal of Computational Chemistry 2017 ;Volum 38.(28) s. 2439-2451
NTNU Untitled
 
17 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 ;Volum 19.(20) s. 13361-13371
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18 Riccardi, Enrico; Dahlen, Oda; van Erp, Titus Sebastiaan.
Fast Decorrelating Monte Carlo Moves for Efficient Path Sampling. The Journal of Physical Chemistry Letters 2017 ;Volum 8.(18) s. 4456-4460
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19 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
 
20 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
 
21 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
22 Aarøen, Ola.
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. : NTNU, IKJ 2016 103 s.
NTNU Untitled
 
23 Moqadam, Mahmoud.
Mechanistic Study of Chemical Reactions Using Path Sampling. : Skipnes Kommunikasjon as 2016 (ISBN 978+82+326+2070+8) 160 s.
NTNU Untitled
 
24 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
 
25 van Erp, Titus Sebastiaan; Moqadam, Mahmoud; Riccardi, Enrico; Lervik, Anders.
Analyzing Complex Reaction Mechanisms Using Path Sampling. Journal of Chemical Theory and Computation 2016 ;Volum 12.(11) s. 5398-5410
NTNU Untitled
 
26 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
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2015
27 Dahlen, Oda; van Erp, Titus Sebastiaan.
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. Journal of Chemical Physics 2015 ;Volum 142.(23) s. -
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28 Dahlen, Oda; van Erp, Titus Sebastiaan.
Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison. From trajectories to reaction coordinates: making sense of molecular simulation data; 2015-09-16 - 2015-09-18
NTNU Untitled
 
29 Lervik, Anders; van Erp, Titus Sebastiaan.
Gluing Potential Energy Surfaces with Rare Event Simulations. Journal of Chemical Theory and Computation 2015 ;Volum 11.(6) s. 2440-2450
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30 Lervik, Anders; van Erp, Titus Sebastiaan.
Gluing potential energy surfaces with rare event simulations. CECAM Workshop - From trajectories to reaction coordinates: making sense of molecular simulation data; 2015-09-16 - 2015-09-18
NTNU Untitled
 
31 Lervik, Anders; van Erp, Titus Sebastiaan.
Gluing potential energy surfaces with rare event simulations. Mainz Materials Simulation Days 2015; 2015-06-10 - 2015-06-12
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32 Lervik, Anders; van Erp, Titus Sebastiaan.
Gluing potential energy surfaces with rare event simulations. Årsmøte NKS; 2015-06-29 - 2015-06-30
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33 Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Koch, Henrik; Åstrand, Per-Olof; Trinh, Thuat; Grimes, Brian Arthur.
Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids. Journal of Physical Chemistry A 2015 ;Volum 119.(40) s. 10195-10203
NTNU Untitled
 
34 Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Trinh, Thuat; Grimes, Brian Arthur.
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
NTNU Untitled
 
35 Mehandzhiyski, Aleksandar Yordanov; Riccardi, Enrico; van Erp, Titus Sebastiaan; Trinh, Thuat; Grimes, Brian Arthur.
Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water. Journal of Physical Chemistry B 2015 ;Volum 119.(33) s. 10710-10719
NTNU Untitled
 
36 Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat; Åstrand, Per-Olof; van Erp, Titus Sebastiaan.
A test on reactive force fields for the study of silica dimerization reactions. Journal of Chemical Physics 2015 ;Volum 143:184113.(18)
NTNU Untitled
 
37 Moqadam, Mahmoud; van Erp, Titus Sebastiaan.
A Computational Study of Silica Dimerization Reaction. Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter; 2015-06-10 - 2015-06-12
NTNU Untitled
 
38 Moqadam, Mahmoud; van Erp, Titus Sebastiaan.
Reactive Born-Oppenheimer Molecular Dynamic via Rare Event Method. From trajectories to reaction coordinates: making sense of molecular simulation data; 2015-09-16 - 2015-09-18
NTNU Untitled
 
39 Riccardi, Enrico; van Erp, Titus Sebastiaan.
COALESCENCE IN LIQUID-LIQUID EMULSION: Rare Events method to study Thin Film Breakage. Annual Meeting in Quantum and Computational Chemistry in Bergen; 2015-06-29 - 2015-06-30
NTNU Untitled
 
40 Riccardi, Enrico; van Erp, Titus Sebastiaan.
COALESCENCE IN LIQUID-LIQUID EMULSIONS. Mainz Materials Simulation Days 2015 - Non-Equilibrium Processes in Soft Matter; 2015-06-10 - 2015-06-12
NTNU Untitled
 
41 Riccardi, Enrico; van Erp, Titus Sebastiaan.
COALESCENCE -THIN FILM BREAKAGE MECHANISM- A STUDY BASED ON MOLECULAR DYNAMIC SIMULATION AND RARE EVENT APPROACH. ECCE10+ECAB3+EPIC5 congress; 2015-09-27 - 2015-10-01
NTNU Untitled
 
42 Riccardi, Enrico; van Erp, Titus Sebastiaan.
New Monte Carlo moves for path sampling: 'stone skipping' and 'web throwing'. CECAM-ESI Workshop; 2015-09-16 - 2015-09-18
NTNU Untitled
 
43 Skjelbred, Kristin Marie; Andersson, Stefan; Åstrand, Per-Olof; van Erp, Titus Sebastiaan; Støvneng, Jon Andreas.
Reduction of chromium oxide by methane: Density functional theory studies. Pacifichem; 2015-12-15 - 2015-12-20
NTNU SINTEF Untitled
 
44 Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Grande, Carlos Adolfo.
Finding equilibrium constants for CO2 and CH4 adsorption on activated carbon. The 13th Joint European Thermodynamics Conference, JETC2015; 2015-05-20 - 2015-05-22
NTNU SINTEF Untitled
 
45 Trinh, Thuat; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Waage, Magnus Heskestad.
FREE ENERGY OF CO2 AND CH4 DIFFUSION IN HYDRATE. The 8th Trondheim CCS Conference; 2015-06-16 - 2015-06-18
NTNU Untitled
 
46 Trinh, Thuat; van Erp, Titus Sebastiaan; Bedeaux, Dick; Kjelstrup, Signe; Grande, Carlos Adolfo.
A procedure to find thermodynamic equilibrium constants for CO2 and CH4 adsorption on activated carbon. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volum 17.(12) s. 8223-8230
NTNU SINTEF Untitled
 
47 Trinh, Thuat; Waage, Magnus Heskestad; van Erp, Titus Sebastiaan; Kjelstrup, Signe.
Low barriers for hydrogen diffusion in sII clathrate. Physical Chemistry, Chemical Physics - PCCP 2015 ;Volum 17.(21) s. 13808-13812
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48 Trinh, Thuat; Waage, Magnus Heskestad; van Erp, Titus Sebastiaan; Kjelstrup, Signe.
Multi scale modeling of gas hydrate transport. Nano@NTNU Symposium; 2015-11-11 - 2015-11-11
NTNU Untitled
 
49 van Erp, Titus Sebastiaan.
ICCRAM SEMINAR: Reaction path sampling using rare event simulation techniques. ICCRAM SEMINAR; 2015-11-10 - 2015-11-10
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50 van Erp, Titus Sebastiaan.
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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