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Viser treff 1-49 av 49

2017
1 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
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2 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. s. 13361-13371
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3 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
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4 van Erp, Titus Sebastiaan; Lervik, Anders; Moqadam, Mahmoud; Riccardi, Enrico.
Concerted and stepwise autoionization of water. ICCMSE 2017; 2017-04-21 - 2017-04-25
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5 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
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2016
6 Aarøen, Ola.
Path sampling study of proton transfer reactions using coupled cluster based molecular dynamics. : NTNU, IKJ 2016 103 s.
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7 Moqadam, Mahmoud.
Mechanistic Study of Chemical Reactions Using Path Sampling. : Skipnes Kommunikasjon as 2016 (ISBN 978+82+326+2070+8) 160 s.
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8 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
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9 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
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10 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
11 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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12 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
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13 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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14 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
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15 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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16 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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17 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
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18 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
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19 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
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20 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)
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21 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
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22 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
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23 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
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24 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
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25 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
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26 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
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27 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
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28 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
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29 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
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30 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
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31 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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32 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
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33 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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34 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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35 van Erp, Titus Sebastiaan; Riccardi, Enrico; Lervik, Anders.
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; 2015-09-16 - 2015-09-18
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36 Wilhelmsen, Øivind; Brandslet, Steinar; van Erp, Titus Sebastiaan.
Norske forskere med store oppdagelser om nanopartikler. Teknisk ukeblad [Internett] 2015-04-23
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37 Wilhelmsen, Øivind; Trinh, Thuat; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Bedeaux, Dick.
Heat and mass transfer across interfaces in complex nanogeometries. Physical Review Letters 2015 ;Volum 114.(6)
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38 Wilhelmsen, Øivind; van Erp, Titus Sebastiaan; Brandslet, Steinar.
Store oppdagelser om små partikler. Gemini [Internett] 2015-02-23
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2014
39 Bueno-Perez, Rocio; Martin-Calvo, Ana; Gomez-Alvarez, Paula; Gutiérrez-Sevillano, Juan J.; Merkling, Patrick J.; Vlugt, Thijs J.H.; van Erp, Titus Sebastiaan; Dubbeldam, D; Calero, Sofia.
Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks. Chemical Communications 2014 ;Volum 50.(74) s. 10849-10852
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40 Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan.
Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites. Journal of Physical Chemistry C 2014 ;Volum 118.(27) s. 14991-14997
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41 Trinh, Thuat; Bedeaux, Dick; Kjelstrup, Signe; van Erp, Titus Sebastiaan; Nagel, Henrik Rojas; Holvik, Egil.
Thermodynamics of CO2 adsorbed on a graphite surface. Lorentz Workshop: Nanothermodynamics: For Equilibrium and Non-Equilibrium, Leiden, Netherlands; 2014-12-01 - 2014-12-05
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42 van Erp, Titus Sebastiaan.
On the relation between the Langmuir and thermodynamic flux equations. Lorentz workshop: Nanothermodynamics, For Equilibrium and Non-Equilibrium; 2014-12-01 - 2014-12-05
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43 van Erp, Titus Sebastiaan.
Reaction rate calculation using path sampling: pitfalls and opportunities. Telluride Research Center, Colorado, USA; 2014-07-07 - 2014-07-11
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44 van Erp, Titus Sebastiaan; Trinh, Thuat; Kjelstrup, Signe; Glavatskiy, Kirill.
On the relation between the Langmuir and thermodynamic flux equations. Frontiers in Physics 2014 ;Volum 36.(1) s. -
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2013
45 Dahlen, Oda.
The dynamics of DNA denaturation. : NTNU, IKJ 2013 67 s.
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46 Juraszek, Jarek; Saladino, Giorgio; van Erp, Titus Sebastiaan; Gervasio, Francesco L..
Efficient Numerical Reconstruction of Protein Folding Kinetics with Partial Path Sampling and Pathlike Variables. Physical Review Letters 2013 ;Volum 110.(10)
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47 Martin-Calvo, Ana; Calero, Sofia; Martens, Johan A.; van Erp, Titus Sebastiaan.
Adsorption of Polar Enantiomers in Achiral Zeolites. Journal of Physical Chemistry C 2013 ;Volum 117.(3) s. 1524-1530
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2012
48 van Erp, Titus Sebastiaan.
Dynamical Rare event simulation techniques for equilibrium and non‐equilibrium systems. IWNET 2012: 6th International Workshop on Nonequilibrium Thermodynamics and 3rd Lars Onsager Symposium; 2012-08-19 - 2012-08-24
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49 van Erp, Titus Sebastiaan.
Dynamical rare event simulation techniques forequilibrium and non-equilibrium systems. Modelling the Dynamics of Complex Molecular Systems; 2012-08-13 - 2012-08-17
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