Titus S van Erp : rechercher sur Z-Library

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1

Hydration of methanol in water. A DFT-based molecular dynamics study

Titus S. van Erp, Evert Jan Meijer

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 217 KB

english, 2001

2

PyRETIS: A well-done, medium-sized python library for rare events

Lervik, Anders, Riccardi, Enrico, van Erp, Titus S.

Journal:

Journal of Computational Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 1.36 MB

english, 2017

3

Proton-Assisted Ethylene Hydration in Aqueous Solution

Titus S. van Erp, Evert Jan Meijer

Journal:

Angewandte Chemie

Année:

2004

Langue:

english

Fichier:

PDF, 240 KB

english, 2004

4

Enantioselective Adsorption in Achiral Zeolites

Titus S. van Erp, Tom P. Caremans, David Dubbeldam, Ana Martin-Calvo, Sofia Calero, Johan A. Martens

Journal:

Angewandte Chemie

Année:

2010

Langue:

english

Fichier:

PDF, 702 KB

english, 2010

5

Proton-Assisted Ethylene Hydration in Aqueous Solution

Titus S. van Erp, Evert Jan Meijer

Journal:

Angewandte Chemie International Edition

Année:

2004

Langue:

english

Fichier:

PDF, 240 KB

english, 2004

6

Enantioselective Adsorption in Achiral Zeolites

Titus S. van Erp, Tom P. Caremans, David Dubbeldam, Ana Martin-Calvo, Sofia Calero, Johan A. Martens

Journal:

Angewandte Chemie International Edition

Année:

2010

Langue:

english

Fichier:

PDF, 721 KB

english, 2010

7

Investigation of the Mechanism of Colloidal Silicalite-1 Crystallization by Using DLS, SAXS, and 29Si NMR Spectroscopy

Alexander Aerts, Mohamed Haouas, Tom P. Caremans, Lana R. A. Follens, Titus S. van Erp, Francis Taulelle, Jan Vermant, Johan A. Martens, Christine E. A. Kirschhock

Journal:

Chemistry - A European Journal

Année:

2010

Langue:

english

Fichier:

PDF, 547 KB

english, 2010

8

Elaborating Transition Interface Sampling Methods

Titus S. van Erp, Peter G. Bolhuis

Journal:

Année:

2004

Fichier:

PDF, 7 KB

2004

9

On the application of chiral amplification via adsorption

Titus S. van Erp, David Dubbeldam, Sofia Calero, Johan A. Martens

Journal:

Chemical Engineering Science

Année:

2010

Langue:

english

Fichier:

PDF, 950 KB

english, 2010

10

Efficient path sampling on multiple reaction channels

Titus S. van Erp

Journal:

Computer Physics Communications

Année:

2008

Langue:

english

Fichier:

PDF, 733 KB

english, 2008

11

Investigating rare events by transition interface sampling

Daniele Moroni, Titus S. van Erp, Peter G. Bolhuis

Journal:

Physica A: Statistical Mechanics and its Applications

Année:

2004

Langue:

english

Fichier:

PDF, 201 KB

english, 2004

12

Ab initio molecular dynamics study of liquid methanol

Jan-Willem Handgraaf, Titus S van Erp, Evert Jan Meijer

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 194 KB

english, 2003

13

Elaborating transition interface sampling methods

Titus S. van Erp, Peter G. Bolhuis

Journal:

Journal of Computational Physics

Année:

2005

Langue:

english

Fichier:

PDF, 392 KB

english, 2005

14

Molecular Dynamics in Principal Component Space

Michielssens, Servaas, van Erp, Titus S., Kutzner, Carsten, Ceulemans, Arnout, de Groot, Bert L.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 830 KB

english, 2012

15

A standardization for BET fitting of adsorption isotherms

Titus S. van Erp, Johan A. Martens

Journal:

Microporous and Mesoporous Materials

Année:

2011

Langue:

english

Fichier:

PDF, 473 KB

english, 2011

16

29 Si NMR and UV−Raman Investigation of Initial Oligomerization Reaction Pathways in Acid-Catalyzed Silica Sol−Gel Chemistry

Depla, Anouschka, Lesthaeghe, David, van Erp, Titus S., Aerts, Alexander, Houthoofd, Kristof, Fan, Fengtao, Li, Can, Van Speybroeck, Veronique, Waroquier, Michel, Kirschhock, Christine E. A., Martens,

Journal:

The Journal of Physical Chemistry C

Année:

2011

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2011

17

Continuous Synthesis Process of Hexagonal Nanoplates of P 6 m Ordered Mesoporous Silica

Jammaer, Jasper, van Erp, Titus S., Aerts, Alexander, Kirschhock, Christine E. A., Martens, Johan A.

Journal:

Journal of the American Chemical Society

Année:

2011

Langue:

english

Fichier:

PDF, 2.58 MB

english, 2011

18

Ab initio molecular dynamics study of aqueous solvation of ethanol and ethylene

van Erp, Titus S., Meijer, Evert Jan

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 557 KB

english, 2003

19

A novel path sampling method for the calculation of rate constants

van Erp, Titus S., Moroni, Daniele, Bolhuis, Peter G.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 693 KB

english, 2003

20

Adsorption of Polar Enantiomers in Achiral Zeolites

Martin-Calvo, Ana, Calero, Sofia, Martens, Johan. A., van Erp, Titus S.

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 1.04 MB

english, 2013

21

Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites

Martin-Calvo, Ana, Calero, Sofía, Martens, Johan A., van Erp, Titus S.

Journal:

The Journal of Physical Chemistry C

Année:

2014

Langue:

english

Fichier:

PDF, 3.06 MB

english, 2014

22

Investigation of Nanoparticles Occurring in the Colloidal Silicalite-1 Zeolite Crystallization Process Using Dissolution Experiments

Caremans, Tom P., Loppinet, Benoit, Follens, Lana R. A., van Erp, Titus S., Vermant, Jan, Goderis, Bart, Kirschhock, Christine E. A., Martens, Johan A., Aerts, Alexander

Journal:

Chemistry of Materials

Année:

2010

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2010

23

Enantioselective Adsorption Characteristics of Aluminum-Substituted MFI Zeolites

Caremans, Tom P., van Erp, Titus S., Dubbeldam, David, Castillo, Juan Manuel, Martens, Johan A., Calero, Sofia

Journal:

Chemistry of Materials

Année:

2010

Langue:

english

Fichier:

PDF, 3.96 MB

english, 2010

24

Enantioselective adsorption of ibuprofen and lysine in metal–organic frameworks

Bueno-Perez, Rocio, Martin-Calvo, Ana, Gómez-Álvarez, Paula, Gutiérrez-Sevillano, Juan J., Merkling, Patrick J., Vlugt, Thijs J. H., van Erp, Titus S., Dubbeldam, David, Calero, Sofia

Journal:

Chemical Communications

Année:

2014

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2014

25

Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials

van Erp, Titus S., Dubbeldam, David, Caremans, Tom P., Calero, Sofia, Martens, Johan. A.

Journal:

The Journal of Physical Chemistry Letters

Année:

2010

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2010

26

Prospects of transition interface sampling simulations for the theoretical study of zeolite synthesis

Van Erp, Titus S., Caremans, Tom P., Kirschhock, Christine E. A., Martens, Johan A.

Journal:

Physical Chemistry Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 831 KB

english, 2007

27

Kinetics of intermediate-mediated self-assembly in nanosized materials: A generic model

Lutsko, James F., Basios, Vasileios, Nicolis, Grégoire, Caremans, Tom P., Aerts, Alexander, Martens, Johan A., Kirschhock, Christine E. A., van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2010

Langue:

english

Fichier:

PDF, 523 KB

english, 2010

28

Reaction Rate Calculation by Parallel Path Swapping

van Erp, Titus S.

Journal:

Physical Review Letters

Année:

2007

Langue:

english

Fichier:

PDF, 414 KB

english, 2007

29

Simultaneous computation of free energies and kinetics of rare events

Moroni, Daniele, van Erp, Titus S., Bolhuis, Peter G.

Journal:

Physical Review E

Année:

2005

Langue:

english

Fichier:

PDF, 211 KB

english, 2005

30

Can One Predict DNA Transcription Start Sites by Studying Bubbles?

van Erp, Titus S., Cuesta-Lopez, Santiago, Hagmann, Johannes-Geert, Peyrard, Michel

Journal:

Physical Review Letters

Année:

2005

Langue:

english

Fichier:

PDF, 351 KB

english, 2005

31

van Erp et al. Reply:

van Erp, Titus S., Cuesta-Lopez, Santiago, Hagmann, Johannes-Geert, Peyrard, Michel

Journal:

Physical Review Letters

Année:

2006

Langue:

english

Fichier:

PDF, 35 KB

english, 2006

32

Rate constants for diffusive processes by partial path sampling

Moroni, Daniele, Bolhuis, Peter G., van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 383 KB

english, 2004

33

Breakdown of Lindstedt expansion for chaotic maps

Gentile, Guido, van Erp, Titus S.

Journal:

Journal of Mathematical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 562 KB

english, 2005

34

van Erp et al. Reply:

van Erp, Titus S., Cuesta-Lopez, Santiago, Hagmann, Johannes-Geert, Peyrard, Michel

Journal:

Physical Review Letters

Année:

2006

Langue:

english

Fichier:

PDF, 36 KB

english, 2006

35

Heat and Mass Transfer across Interfaces in Complex Nanogeometries

Wilhelmsen, Øivind, Trinh, Thuat T., Kjelstrup, Signe, van Erp, Titus S., Bedeaux, Dick

Journal:

Physical Review Letters

Année:

2015

Langue:

english

Fichier:

PDF, 680 KB

english, 2015

36

Low barriers for hydrogen diffusion in sII clathrate

Trinh, Thuat T., Waage, Magnus H., van Erp, Titus S., Kjelstrup, Signe

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.87 MB

english, 2015

37

The dynamics of the DNA denaturation transition

van Erp, Titus S., Peyrard, Michel

Journal:

EPL (Europhysics Letters)

Année:

2012

Langue:

english

Fichier:

PDF, 204 KB

english, 2012

38

Gluing Potential Energy Surfaces with Rare Event Simulations

Lervik, Anders, van Erp, Titus S.

Journal:

Journal of Chemical Theory and Computation

Année:

2015

Langue:

english

Fichier:

PDF, 1.64 MB

english, 2015

39

Mesoscopic modeling of DNA denaturation rates: Sequence dependence and experimental comparison

Dahlen, Oda, van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 4.42 MB

english, 2015

40

Ab Initio Molecular Dynamics Study on the Interactions between Carboxylate Ions and Metal Ions in Water

Mehandzhiyski, Aleksandar Y., Riccardi, Enrico, van Erp, Titus S., Trinh, Thuat T., Grimes, Brian A.

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 2.61 MB

english, 2015

41

Efficiency analysis of reaction rate calculation methods using analytical models I: The two-dimensional sharp barrier

van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 712 KB

english, 2006

42

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids

Mehandzhiyski, Aleksandar Y., Riccardi, Enrico, van Erp, Titus S., Koch, Henrik, Åstrand, Per-Olof, Trinh, Thuat T., Grimes, Brian A.

Journal:

Journal of Physical Chemistry A

Année:

2015

Langue:

english

Fichier:

PDF, 3.22 MB

english, 2015

43

Analyzing complex reaction mechanisms using path sampling

van Erp, Titus S., Moqadam, Mahmoud, Riccardi, Enrico, Lervik, Anders

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 2.20 MB

english, 2016

44

A test on reactive force fields for the study of silica dimerization reactions

Moqadam, Mahmoud, Riccardi, Enrico, Trinh, Thuat T., Åstrand, Per-Olof, van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 3.15 MB

english, 2015

45

Rare event simulations reveal subtle key steps in aqueous silicate condensation

Moqadam, Mahmoud, Eiccardi, Enrico, Trinh, Thuat T, Lervik, Anders, van Erp, Titus

Journal:

Physical Chemistry Chemical Physics

Année:

2017

Langue:

english

Fichier:

PDF, 8.78 MB

english, 2017

46

Local initiation conditions for water autoionization

Moqadam, Mahmoud, Lervik, Anders, Riccardi, Enrico, Venkatraman, Vishwesh, Alsberg, Bjørn Kåre, van Erp, Titus S.

Journal:

Proceedings of the National Academy of Sciences

Année:

2018

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2018

47

Improving the mesoscopic modeling of DNA denaturation dynamics

Marty-Roda, Marta, Dahlen, Oda, van Erp, Titus Sebastiaan, Cuesta-López, Santiago

Journal:

Physical Biology

Année:

2018

Langue:

english

Fichier:

PDF, 549 KB

english, 2018

48

Diffusion of gas mixtures in the sI hydrate structure

Waage, Magnus H., Trinh, Thuat T., van Erp, Titus S.

Journal:

The Journal of Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 2.37 MB

english, 2018

49

On the relation between the Langmuir and thermodynamic flux equations

van Erp, Titus S., Trinh, Thuat, Kjelstrup, Signe, Glavatskiy, Kirill S.

Journal:

Frontiers in Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2014

50

Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Maslechko, Anastasiia, Verstraelen, Toon, van Erp, Titus S., Riccardi, Enrico

Journal:

Physical Chemistry Chemical Physics

Année:

2018

Langue:

english

Fichier:

PDF, 4.30 MB

english, 2018