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Einträge mit Organisationseinheit "07 Fachbereich Chemie > Computational Physical Chemistry"

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A

Algaer, Elena A. ; van der Vegt, Nico F. A. :
Hofmeister Ion Interactions with Model Amide Compounds.
[Online-Edition: http://dx.doi.org/10.1021/jp208583w]
In: The Journal of Physical Chemistry B, 115 (46) p. 13781. ISSN 1520-6106
[Artikel], (2011)

B

Brini, Emiliano ; Algaer, Elena A. ; Ganguly, Pritam ; Li, Chunli ; Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. :
Systematic coarse-graining methods for soft matter simulations – a review.
[Online-Edition: http://dx.doi.org/10.1039/C2SM27201F]
In: Soft Matter, 9 (7) p. 2108. ISSN 1744-683X
[Artikel], (2013)

Brini, Emiliano ; Algaer, Elena A. ; Ganguly, Pritam ; Li, Chunli ; Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. :
Systematic coarse-graining methods for soft matter simulations – a review.
[Online-Edition: http://dx.doi.org/10.1039/C2SM27201F]
In: Soft Matter, 9 (7) p. 2108. ISSN 1744-683X
[Artikel], (2013)

Brini, Emiliano ; Herbers, Claudia R. ; Deichmann, Gregor ; van der Vegt, Nico F. A. :
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems.
[Online-Edition: http://dx.doi.org/10.1039/c2cp40735c]
In: Physical Chemistry Chemical Physics, 14 (34) p. 11896. ISSN 1463-9076
[Artikel], (2012)

Brini, E. ; van der Vegt, N. F. A. :
Chemically transferable coarse-grained potentials from conditional reversible work calculations.
In: The Journal of chemical physics, 137 p. 154113.
[Artikel], (2012)

Brini, Emiliano ; Herbers, Claudia R. ; Deichmann, Gregor ; van der Vegt, Nico F. A. :
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems.
[Online-Edition: http://dx.doi.org/10.1039/C2CP40735C]
In: Physical Chemistry Chemical Physics, 14 (34) p. 11896. ISSN 1463-9076
[Artikel], (2012)

Brini, E. ; van der Vegt, N. F. A. :
Chemically transferable coarse-grained potentials from conditional reversible work calculations.
[Online-Edition: http://dx.doi.org/10.1063/1.4758936]
In: The Journal of Chemical Physics, 137 (15) p. 154113. ISSN 00219606
[Artikel], (2012)

Brini, Emiliano ; Marcon, Valentina ; van der Vegt, Nico F. A. :
Conditional reversible work method for molecular coarse graining applications.
In: Phys. Chem. Chem. Phys., 13 10468–10474.
[Artikel], (2011)

Barsema, J. N. ; van der Vegt, N. F. A. ; Koops, G. H. ; Wessling, M. :
Ag-Functionalized Carbon Molecular-Sieve Membranes Based on Polyelectrolyte/Polyimide Blend Precursors.
[Online-Edition: http://dx.doi.org/10.1002/adfm.200305155]
In: Advanced Functional Materials, 15 (1) p. 69. ISSN 1616-301X
[Artikel], (2005)

Barsema, J. N. ; Kleinstra, S. D. ; Balster, J. H. ; van der Vegt, N. F. A. ; Koops, G. H. ; Wessling, M. :
Intermediate polymer to carbon gas separation membranes based on Matrimid PI.
In: J. Membrane Sci. (238) p. 93.
[Artikel], (2004)

Barsema, J. N. ; Kapantaidakis, G. C. ; van der Vegt, N. F. A. ; Koops, G. H. ; Wessling, M. :
Preparation and characterization of highly selective dense and hollow fiber asymmetric membranes based on BTDA-TDI/MDI co-polyimides.
In: J. Membrane Sci. (216) p. 195.
[Artikel], (2003)

Barsema, J. N. ; Balster, J. ; Jordan, V. ; van der Vegt, N. F. A. ; Wessling, M. :
Functionalized carbon molecular sieve membranes containing Ag-nanoclusters.
In: J. Membrane Sci. (219) p. 47.
[Artikel], (2003)

Barsema, J :
Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters.
[Online-Edition: http://dx.doi.org/10.1016/S0376-7388(03)00176-5]
In: Journal of Membrane Science, 219 (1-2) p. 47. ISSN 03767388
[Artikel], (2003)

Barsema, J :
Preparation and characterization of highly selective dense and hollow fiber asymmetric membranes based on BTDA-TDI/MDI co-polyimide.
[Online-Edition: http://dx.doi.org/10.1016/S0376-7388(03)00071-1]
In: Journal of Membrane Science, 216 (1-2) p. 195. ISSN 03767388
[Artikel], (2003)

Barsema, J. N. ; van der Vegt, N. F. A. ; Koops, G . H. ; Wessling, M. :
Carbon molecular sieve membranes prepared from porous fiber precursor.
In: J. Membrane Sci. (205) p. 239.
[Artikel], (2002)

C

Chen, Longquan ; Li, Chunli ; van der Vegt, Nico F. A. ; Auernhammer, Günter K. ; Bonaccurso, Elmar :
Initial Electrospreading of Aqueous Electrolyte Drops.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.110.026103]
In: Physical Review Letters, 110 (2) ISSN 0031-9007
[Artikel], (2013)

Chen, Longquan ; Li, Chunli ; van der Vegt, Nico F. A. ; Auernhammer, Günter K. ; Bonaccurso, Elmar :
Initial Electrospreading of Aqueous Electrolyte Drops.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.110.026103]
In: Physical Review Letters, 110 (2) ISSN 0031-9007
[Artikel], (2013)

Chen, Shuyu ; Huang, Xianxiang ; Wen, Weijia ; Ping, Sheng ; van der Vegt, Nico F. A. :
Microscopic Mechanism of the Giant Electrorheological Effect.
In: International Journal of Modern Physics B, 25 (7) 897–903.
[Artikel], (2011)

Chen, S. ; Huang, X. ; van der Vegt, N. F. A. ; Wen, W. ; Sheng, P. :
Giant Electrorheological Effect: A Microscopic Mechanism.
In: Phys. Rev. Lett., 105 046001.
[Artikel], (2010)

F

Fritz, Dominik ; Koschke, Konstantin ; Harmandaris, Vagelis A. ; van der Vegt, Nico F. A. ; Kremer, Kurt :
Multiscale modeling of soft matter: scaling of dynamics.
In: Phys. Chem. Chem. Phys., 13 10412–10420.
[Artikel], (2011)

Fritz, D. ; Herbers, C. R. ; Kremer, K. ; van der Vegt, N. F. A. :
Hierarchical modeling of polymer permeation.
[Online-Edition: http://dx.doi.org/10.1039/b911713j]
In: Soft Matter, 5 (22) p. 4556. ISSN 1744-683X
[Artikel], (2009)

Fritz, D. ; Harmandaris, V. A. ; Kremer, K. ; van der Vegt, N. F. A. :
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities.
[Online-Edition: http://dx.doi.org/10.1021/ma901242h]
In: Macromolecules, 42 (19) p. 7579. ISSN 0024-9297
[Artikel], (2009)

G

Ganguly, Pritam ; van der Vegt, Nico F. A. :
Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations.
[Online-Edition: http://dx.doi.org/10.1021/ct301017q]
In: Journal of Chemical Theory and Computation, 9 (3) pp. 1347-1355. ISSN 1549-9618
[Artikel], (2013)

Ganguly, Pritam ; Mukherji, Debashish ; Junghans, Christoph ; van der Vegt, Nico F. A. :
Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions.
[Online-Edition: http://dx.doi.org/10.1021/ct3000958]
In: Journal of Chemical Theory and Computation, 8 (5) p. 1802. ISSN 1549-9618
[Artikel], (2012)

Ganguly, Pritam ; Mukherji, Debashish ; Junghans, Christoph ; van der Vegt, Nico F. A. :
Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions.
[Online-Edition: http://dx.doi.org/10.1021/ct3000958]
In: Journal of Chemical Theory and Computation, 8 (5) pp. 1802-1807. ISSN 1549-9618
[Artikel], (2012)

Ganguly, Pritam ; Schravendijk, Pim ; Hess, Berk ; van der Vegt, Nico F. A. :
Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions.
In: J. Phys. Chem. B, 115 3734–3739.
[Artikel], (2011)

Ghiringhelli, L. M. ; Hess, B. ; van der Vegt, N. F. A. ; Delle Site, L. :
Competing Adsorption between Hydrated Peptides and Water onto Metal Surfaces: From Electronic to Conformational Properties.
[Online-Edition: http://dx.doi.org/10.1021/ja804350v]
In: Journal of the American Chemical Society, 130 (40) p. 13460. ISSN 0002-7863
[Artikel], (2008)

Geerke, D. P. ; Oostenbrink, C. ; van der Vegt, N. F. A. ; van Gunsteren, W. F. :
An Effective Force Field for Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide-Water Mixtures.
In: J. Phys. Chem. (B 108) p. 1436.
[Artikel], (2004)

H

Hajari, Timir :
Molecular simulations of Hofmeister ion pairing and solvation of protein building blocks in aqueous interfacial environments.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/4677]
TU Darmstadt , Darmstadt
[Dissertation], (2015)

Herbers, Claudia R. ; Li, Chunli ; van der Vegt, Nico F. A. :
Grand challenges in quantum-classical modeling of molecule-surface interactions.
[Online-Edition: http://dx.doi.org/10.1002/jcc.23247]
In: Journal of Computational Chemistry, 34 (14) pp. 1177-1188. ISSN 01928651
[Artikel], (2013)

Hajari, Timir ; Ganguly, Pritam ; van der Vegt, Nico F. A. :
Enthalpy–Entropy of Cation Association with the Acetate Anion in Water.
[Online-Edition: http://dx.doi.org/10.1021/ct300074d]
In: Journal of Chemical Theory and Computation, 8 (10) p. 3804. ISSN 1549-9618
[Artikel], (2012)

Hajari, Timir ; Ganguly, Pritam ; van der Vegt, Nico F. A. :
Enthalpy–Entropy of Cation Association with the Acetate Anion in Water.
[Online-Edition: http://dx.doi.org/10.1021/ct300074d]
In: Journal of Chemical Theory and Computation, 8 (10) pp. 3804-3809. ISSN 1549-9618
[Artikel], (2012)

Herbers, Claudia R. ; Johnston, Karen ; van der Vegt, Nico F. A. :
Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm.
In: Phys. Chem. Chem. Phys., 13 10577–10583.
[Artikel], (2011)

Hess, B. ; van der Vegt, N. F. A. :
Cation specific binding with protein surface charges.
In: Proc. Natl. Acad. Sci. USA (106) p. 13296.
[Artikel], (2009)

Hess, B. ; Peter, C. ; Ozal, T. ; van der Vegt, N. F. A. :
Fast Growth Thermodynamic Integration: Calculating Excess Chemical Potentials of Additive Molecules in Polymer Microstructures.
In: Macromolecules (41) p. 2283.
[Artikel], (2008)

Hess, B. ; van der Vegt, N. F. A. :
Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range.
[Online-Edition: http://dx.doi.org/10.1021/ma8015486]
In: Macromolecules, 41 (20) p. 7281. ISSN 0024-9297
[Artikel], (2008)

Harmandaris, V. A. ; Adhikari, N. P. ; van der Vegt, N. F. A. ; Kremer, K. ; Mann, B. A. ; Voelkel, R. ; Weiss, H. ; Liew, C. :
Ethylbenzene Diffusion in Polystyrene: Atomistic/Coarse Grained Simulations and Experiments.
In: Macromolecules (40) p. 7026.
[Artikel], (2007)

Hess, B. ; van der Vegt, N. F. A. :
Solvent-Averaged Potentials for Alkali-, Earth Alkali- and Alkylammonium Halide Aqueous Solutions.
In: J. Chem. Phys. (127) p. 234508.
[Artikel], (2007)

Harmandaris, V. A. ; Reith, D. ; van der Vegt, N. F. A. ; Kremer, K. :
Comparison between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene.
In: Macromol. Chem. Phys. (208) p. 2109.
[Artikel], (2007)

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. :
Modeling Multi-body Effects in Ionic Solutions With a Concentration Dependent Dielectric Permittivity.
In: Phys. Rev. Lett. (96) p. 147801.
[Artikel], (2006)

Hess, B. ; Leon, S. ; van der Vegt, N. F. A. ; Kremer, K. :
Long time atomistic trajectories from coarse grained simulations: Bisphenol-A Polycarbonate.
In: Soft Matter (2) p. 409.
[Artikel], (2006)

Harmandaris, V. A. ; Adhikari, N. P. ; van der Vegt, N. F. A. ; Kremer, K. :
Hierarchical modeling of polystyrene: From atomistic to coarse grained simulations.
In: Macromolecules (39) p. 6708.
[Artikel], (2006)

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. :
Osmotic coefficients of atomistic NaCl (aq) force fields.
[Online-Edition: http://dx.doi.org/10.1063/1.2185105]
In: The Journal of Chemical Physics, 124 (16) p. 164509. ISSN 00219606
[Artikel], (2006)

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. :
Modeling Multibody Effects in Ionic Solutions with a Concentration Dependent Dielectric Permittivity.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.96.147801]
In: Physical Review Letters, 96 (14) p. 147801. ISSN 0031-9007
[Artikel], (2006)

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. :
Osmotic coefficients of atomistic NaCl(aq) force fields.
In: J. Chem. Phys. (124) p. 164509.
[Artikel], (2006)

Hess, B. ; van der Vegt, N. F. A. :
Hydration Thermodynamic Properties of Amino Acid Analogs: A Systematic Comparison of Biomolecular Force Fields and Water Models.
In: J. Phys. Chem. (B 110) p. 17616.
[Artikel], (2006)

Hermsen, G. F. ; Wessling, M. ; van der Vegt, N. F. A. :
Polymer Intrusion into Narrow Pores at the Interface between a Poor Solvent and Adsorbing and Non-Adsorbing Surfaces.
In: Polymer (45) p. 3027.
[Artikel], (2004)

Hermsen, G :
Polymer intrusion into narrow pores at the interface between a poor solvent and adsorbing and non-adsorbing surfaces.
[Online-Edition: http://dx.doi.org/10.1016/j.polymer.2004.02.063]
In: Polymer, 45 (9) p. 3027. ISSN 00323861
[Artikel], (2004)

Hermsen, G. F. ; van der Vegt, N. F. A. ; Wessling, M. :
Monte Carlo Calculations of Polymer Adsorption at the Entrance of Cylindrical Pores in Flat Adsorbing Surfaces.
In: Soft Materials (1) p. 295.
[Artikel], (2003)

Hermsen, G. ; van der Vegt, N. F. A. ; Wessling, M. :
Monte Carlo Calculations of Polymer Adsorption at the Entrance of Cylindrical Pores in Flat Adsorbing Surfaces.
[Online-Edition: http://dx.doi.org/10.1081/SMTS-120026595]
In: Soft Materials, 1 (3) p. 295. ISSN 1539-445X
[Artikel], (2003)

Hermsen, G. F. ; de Geeter, B. A. ; van der Vegt, N. F. A. ; Wessling, M. :
Monte Carlo simulation of partially confined flexible polymers.
In: Macromolecules (35) p. 5267.
[Artikel], (2002)

Hermsen, G. F. ; de Geeter, B. A. ; van der Vegt, N. F. A. ; Wessling, M. :
Monte Carlo Simulation of Partially Confined Flexible Polymers.
[Online-Edition: http://dx.doi.org/10.1021/ma020176g]
In: Macromolecules, 35 (13) p. 5267. ISSN 0024-9297
[Artikel], (2002)

Hoogenboom, J. P. ; Tepper, H. L. ; van der Vegt, N. F. A. ; Briels, W. J. :
Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations.
In: J. Chem. Phys. (113) p. 6875.
[Artikel], (2000)

J

Johnston, Karen ; Herbers, Claudia R. ; van der Vegt, Nico F. A. :
Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
[Online-Edition: http://dx.doi.org/10.1021/jp3044187]
In: The Journal of Physical Chemistry C, 116 (37) p. 19781. ISSN 1932-7447
[Artikel], (2012)

Johnston, Karen ; Herbers, Claudia R. ; van der Vegt, Nico F. A. :
Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
[Online-Edition: http://dx.doi.org/10.1021/jp3044187]
In: The Journal of Physical Chemistry C, 116 (37) pp. 19781-19788. ISSN 1932-7447
[Artikel], (2012)

K

Karimi-Varzaneh, Hossein Ali ; van der Vegt, Nico F. A. ; Müller-Plathe, Florian ; Carbone, Paola :
How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene.
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200111]
In: ChemPhysChem, 13 (15) pp. 3428-3439. ISSN 14394235
[Artikel], (2012)

Krause, B. ; Diekmann, K. ; van der Vegt, N. F. A. ; Wessling, M. :
Open nanoporous morphologies from polymeric blends by carbon dioxide foaming.
In: Macromolecules (35) p. 1738.
[Artikel], (2002)

Krause, B. ; van der Vegt, N. F. A. ; Wessling, M. :
New ways to produce porous polymeric membranes by carbon dioxide foaming.
In: Desalination (144) p. 5.
[Artikel], (2002)

Krause, B. ; Koops, G. H. ; van der Vegt, N. F. A. ; Wessling, M. ; Wübbenhorst, M. ; van Turnhout, J. :
Ultralow-k dielectrics made by supercritical foaming of thin polymer films.
In: Adv. Mater. (14) p. 1041.
[Artikel], (2002)

Krause, B. ; Kloth, M. ; van der Vegt, N. F. A. ; Wessling, M. :
Porous Monofilaments by Continuous Solid-State Foaming.
[Online-Edition: http://dx.doi.org/10.1021/ie010655o]
In: Industrial & Engineering Chemistry Research, 41 (5) p. 1195. ISSN 0888-5885
[Artikel], (2002)

Krause, B. ; Diekmann, K. ; van der Vegt, N. F. A. ; Wessling, M. :
Open Nanoporous Morphologies from Polymeric Blends by Carbon Dioxide Foaming.
[Online-Edition: http://dx.doi.org/10.1021/ma011672s]
In: Macromolecules, 35 (5) p. 1738. ISSN 0024-9297
[Artikel], (2002)

Krause, B. ; Mettinkhof, R. ; van der Vegt, N. F. A. ; Wessling, M. :
Microcellular foaming of amorphous high-Tg polymers using carbon dioxide.
In: Macromolecules (34) p. 874.
[Artikel], (2001)

Krause, B. ; Boerrigter, M. E. ; van der Vegt, N. F. A. ; Strathmann, H. ; Wessling, M. :
Novel open-cellular polysulfone morphologies produced with trace concentrations of solvent as pore opener.
In: J. Membrane Sci. (187) p. 181.
[Artikel], (2001)

Krause, B. ; Sijbesma, H. J. P. ; Münüklü, P. ; van der Vegt, N. F. A. ; Wessling, M. :
Bicontinuous Nanoporous Polymers by Carbon Dioxide Foaming.
[Online-Edition: http://dx.doi.org/10.1021/ma010854j]
In: Macromolecules, 34 (25) p. 8792. ISSN 0024-9297
[Artikel], (2001)

Krause, B. ; Mettinkhof, R. ; van der Vegt, N. F. A. ; Wessling, M. :
Microcellular Foaming of Amorphous High-TgPolymers Using Carbon Dioxide.
[Online-Edition: http://dx.doi.org/10.1021/ma001291z]
In: Macromolecules, 34 (4) p. 874. ISSN 0024-9297
[Artikel], (2001)

Krause, B. ; Sijbesma, H. J. P. ; Münüklü, P. ; van der Vegt, N. F. A. ; Wessling, M. :
Bicontinuous nanoporous polymers by carbon dioxide foaming.
In: Macromolecules (34) p. 8792.
[Artikel], (2001)

L

Li, Chunli ; Shen, Jiawei ; Peter, Christine ; van der Vegt, Nico F. A. :
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
[Online-Edition: http://dx.doi.org/10.1021/ma202490h]
In: Macromolecules, 45 (5) p. 2551. ISSN 0024-9297
[Artikel], (2012)

Li, Chunli ; Shen, Jiawei ; Peter, Christine ; van der Vegt, Nico F. A. :
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
[Online-Edition: http://dx.doi.org/10.1021/ma202490h]
In: Macromolecules, 45 (5) pp. 2551-2561. ISSN 0024-9297
[Artikel], (2012)

Lee, M.- E. ; van der Vegt, N. F. A. :
Molecular Thermodynamics of Methane Solvation in tert-Butanol-Water Mixtures.
In: J. Chem. Theory Comput. (3) p. 194.
[Artikel], (2007)

Lee, M. E. ; van der Vegt, N. F. A. :
Does urea denature hydrophobic interactions?
In: J. Am. Chem. Soc. (128) p. 4948.
[Artikel], (2006)

Lee, M. E. ; van der Vegt, N. F. A. :
A new force field for atomistic simulations of aqueous tertiary butanol solutions.
In: J.Chem.Phys. (122) p. 114509.
[Artikel], (2005)

Leon, S. ; van der Vegt, N. F. A. ; Delle Site, L. ; Kremer, K. :
Bisphenol-A Polycarbonate: Entanglement analysis from coarse-grained MD simulations.
In: Macromolecules (38) p. 8078.
[Artikel], (2005)

León, S. ; van der Vegt, N. F. A. ; Delle Site, L. ; Kremer, K. :
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations.
[Online-Edition: http://dx.doi.org/10.1021/ma050943m]
In: Macromolecules, 38 (19) p. 8078. ISSN 0024-9297
[Artikel], (2005)

M

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt :
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach.
[Online-Edition: http://dx.doi.org/10.1021/ct300253n]
In: Journal of Chemical Theory and Computation, 8 (10) p. 3536. ISSN 1549-9618
[Artikel], (2012)

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt ; Delle Site, Luigi :
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.
[Online-Edition: http://dx.doi.org/10.1021/ct200709h]
In: Journal of Chemical Theory and Computation, 8 (2) pp. 375-379. ISSN 1549-9618
[Artikel], (2012)

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt ; Delle Site, Luigi :
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.
[Online-Edition: http://dx.doi.org/10.1021/ct200709h]
In: Journal of Chemical Theory and Computation, 8 (2) pp. 375-379. ISSN 1549-9618
[Artikel], (2012)

Mukherji, Debashish ; van der Vegt, Nico F. A. ; Kremer, Kurt :
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach.
[Online-Edition: http://dx.doi.org/10.1021/ct300253n]
In: Journal of Chemical Theory and Computation, 8 (10) pp. 3536-3541. ISSN 1549-9618
[Artikel], (2012)

Marcon, Valentina ; Fritz, Dominik ; van der Vegt, Nico F. A. :
Hierarchical modelling of polystyrene surfaces.
[Online-Edition: http://dx.doi.org/10.1039/C2SM25342A]
In: Soft Matter ISSN 1744-683X
[Artikel], (2012)

Marcon, Valentina ; Fritz, Dominik ; van der Vegt, Nico F. A. :
Hierarchical modelling of polystyrene surfaces.
[Online-Edition: http://dx.doi.org/10.1039/C2SM25342A]
In: Soft Matter, 8 (20) p. 5585. ISSN 1744-683X
[Artikel], (2012)

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; van der Vegt, N. F. A. ; Kremer, K. ; Michels, M. A. J. :
Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation.
[Online-Edition: http://dx.doi.org/10.1021/ma800873z]
In: Macromolecules, 42 (1) p. 384. ISSN 0024-9297
[Artikel], (2009)

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; van der Vegt, N. F. A. ; Vorselaars, B. ; Michels, M. A. J. :
Equilibration and deformation of amorphous polystyrene: scale-jumping simulation approach.
In: Macromol. Theory Sim. (17) p. 290.
[Artikel], (2008)

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; van der Vegt, N. F. A. ; Michels, M. A. J. :
Molecular simulation via connectivity-altering Monte Carlo and scale-jumping methods: application to amorphous polystyrene.
In: Macromol. Theory Sim. (17) p. 393.
[Artikel], (2008)

Marcon, V. ; van der Vegt, N. F. A. ; Wegner, G. ; Raos, G. :
Modeling of molecular packing and conformation in oligofluorenes.
In: J. Phys. Chem. (B 110) p. 5253.
[Artikel], (2006)

Metz, S. J. ; van der Vegt, N. F. A. ; Mulder, M. H. V. ; Wessling, M. :
Thermodynamics of water sorption in Poly (ethylene oxide) Poly (butylene terephthalate) block copolymers.
In: J. Phys. Chem. (B 107) p. 13629.
[Artikel], (2003)

Metz, S. J. ; van der Vegt, N. F. A. ; Mulder, M. H. V. ; Wessling, M. :
Thermodynamics of Water Vapor Sorption in Poly(ethylene oxide) Poly(butylene terephthalate) Block Copolymers.
[Online-Edition: http://dx.doi.org/10.1021/jp035640d]
In: The Journal of Physical Chemistry B, 107 (49) p. 13629. ISSN 1520-6106
[Artikel], (2003)

N

Neyertz, S. ; Brown, D. ; Pandiyan, S. ; van der Vegt, N. F. A. :
Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides.
In: Macromolecules, 43 7813–7827.
[Artikel], (2010)

O

Ozal, T. A. ; Peter, C. ; Hess, B. ; van der Vegt, N. F. A. :
Solubilities of Additives in Polymer Microstructures: Single Step Perturbation Method based on a Soft Cavity Reference State.
In: Macromolecules (41) p. 5055.
[Artikel], (2008)

Ozal, T. A. ; Peter, C. ; Hess, B. ; van der Vegt, N. F. A. :
Modeling Solubilities of Additives in Polymer Microstructures: Single-Step Perturbation Method Based on a Soft-Cavity Reference State.
[Online-Edition: http://dx.doi.org/10.1021/ma702329q]
In: Macromolecules, 41 (13) p. 5055. ISSN 0024-9297
[Artikel], (2008)

Ozal, T. A. ; van der Vegt, N. F. A. :
Confusing Cause and Effect: Energy-Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures.
In: J. Phys. Chem. B (B 110) p. 12104.
[Artikel], (2006)

Oostenbrink, C. ; Soares, T. A. ; van der Vegt, N. F. A. ; van Gunsteren, W. F. :
Validation of the 53A6 GROMOS force field.
In: Eur. Biophys. (J. 34) p. 273.
[Artikel], (2005)

Oostenbrink, Chris ; Soares, Thereza A. ; Vegt, Nico F. A. ; Gunsteren, Wilfred F. :
Validation of the 53A6 GROMOS force field.
[Online-Edition: http://dx.doi.org/10.1007/s00249-004-0448-6]
In: European Biophysics Journal, 34 (4) p. 273. ISSN 0175-7571
[Artikel], (2005)

P

Pfeiffer, Tobias :
Molecular simulations of lipid bilayers in interactions with gold nanoparticles.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/5512]
Technische Universität , Darmstadt
[Masterarbeit], (2016)

Pandiyan, S. ; Brown, D. ; Neyertz, S. ; van der Vegt, N. F. A. :
Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations.
In: Macromolecules, 43 2605 - 2621.
[Artikel], (2010)

Peter, C. ; Villa, A. ; van der Vegt, N. F. A. :
Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water.
In: J. Chem. Theory Comput., 6 pp. 2434-2444.
[Artikel], (2010)

Pandiyan, S. ; Brown, D. ; van der Vegt, N. F. A. ; Neyertz, S. :
Atomistic models of three fluorinated polyimides in the amorphous state.
[Online-Edition: http://dx.doi.org/10.1002/polb.21717]
In: Journal of Polymer Science Part B: Polymer Physics, 47 (12) p. 1166. ISSN 08876266
[Artikel], (2009)

Peter, C. ; van der Vegt, N. F. A. :
Solvent Reorganization Contributions in Solute Transfer Thermodynamics: Inferences from the Solvent Equation of State.
In: J. Phys. Chem. (B 111) p. 7836.
[Artikel], (2007)

Peter, C. ; van der Vegt, N. F. A. :
Solvent Reorganization Contributions in Solute Transfer Thermodynamics: Inferences from the Solvent Equation of State.
[Online-Edition: http://dx.doi.org/10.1021/jp0712708]
In: The Journal of Physical Chemistry B, 111 (27) p. 7836. ISSN 1520-6106
[Artikel], (2007)

R

Rahimi, Mahshid :
Aligned Carbon Nanotubes as Porous Materials for Selective Gas Adsorption.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/5335]
Technische Universität Darmstadt , Darmstadt
[Dissertation], (2016)

Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. :
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush.
[Online-Edition: http://dx.doi.org/10.1039/C2FD20072D]
In: Faraday Discussions , 160
[Konferenz- oder Workshop-Beitrag], (2013)

Rodríguez-Ropero, Francisco ; van der Vegt, Nico F. A. :
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush.
[Online-Edition: http://dx.doi.org/10.1039/C2FD20072D]
In: Faraday Discussions , 160
[Konferenz- oder Workshop-Beitrag], (2013)

S

Shen, Jia-Wei ; Li, Chunli ; van der Vegt, Nico F. A. ; Peter, Christine :
Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces.
[Online-Edition: http://dx.doi.org/10.1021/jp402341w]
In: The Journal of Physical Chemistry C, 117 (13) pp. 6904-6913. ISSN 1932-7447
[Artikel], (2013)

Site, Luigi Delle ; Holm, Christian ; Vegt, Nico F. A. :
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
[Online-Edition: http://dx.doi.org/10.1007/128_2011_168]
In: Top Curr Chem, 307 pp. 251-294. ISSN 0340-1022
[Artikel], (2012)

Shen, Jia-Wei ; Li, Chunli ; van der Vegt, Nico F. A. ; Peter, Christine :
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
In: J. Chem. Theory Comput., 7 1916–1927.
[Artikel], (2011)

Site, Luigi Delle ; Holm, Christian ; Vegt, Nico F. A. :
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
[Online-Edition: http://dx.doi.org/10.1007/128_2011_168]
In: Top Curr Chem, 307 pp. 251-294. ISSN 0340-1022
[Artikel], (2011)

Schravendijk, P. ; Ghiringhelli, L. M. ; Delle Site, L. ; van der Vegt, N. F. A. :
Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description.
In: J. Phys. Chem. (C 111) p. 2631.
[Artikel], (2007)

Schravendijk, P. ; Ghiringhelli, L. M. ; Site, L. D. ; vanderVegt, N. F. A. :
Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description.
[Online-Edition: http://dx.doi.org/10.1021/jp065568u]
In: Journal of Physical Chemistry C, 111 (6) p. 2631. ISSN 1932-7447
[Artikel], (2007)

Schravendijk, P. ; van der Vegt, N. F. A. ; Delle Site, L. ; Kremer, K. :
Dual scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water.
In: ChemPhysChem (6) p. 1866.
[Artikel], (2005)

Schravendijk, P. ; van der Vegt, N. F. A. :
From Hydrophobic to Hydrophilic Solvation: An Application to Hydration of Benzene.
[Online-Edition: http://dx.doi.org/10.1021/ct049841c]
In: Journal of Chemical Theory and Computation, 1 (4) p. 643. ISSN 1549-9618
[Artikel], (2005)

Schravendijk, P. ; van der Vegt, N. F. A. :
From hydrophobic to hydrophilic solvation: An application to hydration of benzene.
In: J. Chem. Theory Comput. (1) p. 643.
[Artikel], (2005)

Sterescu, D. M. ; Bolhuis-Versteeg, L. ; van der Vegt, N. F. A. ; Stamatialis, D. F. ; Wessling, M. :
Novel gas separation membranes containing covalently bonded fullerenes.
In: Macromol. Rapid Commun. (25) p. 1674.
[Artikel], (2004)

T

Trzesniak, D. ; van der Vegt, N. F. A. ; van Gunsteren, W. F. :
Analysis of neo-Pentane-Urea Potentials of Mean Force in Aqueous Urea.
In: Mol. Phys. (105) p. 33.
[Artikel], (2007)

Trzesniak, D. ; van der Vegt, N. F. A. ; van Gunsteren, W. F. :
Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution.
In: Phys.Chem.Chem.Phys. (6 (cor) p. 4375.
[Artikel], (2004)

Tepper, H. L. ; Hoogenboom, J. P. ; van der Vegt, N. F. A. ; Briels, W. J. :
Unidirectional diffusion of methane in AlPO4-5.
In: J. Chem. Phys. (110) p. 11511.
[Artikel], (1999)

V

van der Vegt, N. F. A. ; Kusuma, V. A. ; Freeman, B. D. :
Basis of Solubility versus TC Correlations in Polymeric Gas Separation Membranes.
[Online-Edition: http://dx.doi.org/10.1021/ma9024653]
In: Macromolecules, 43 (3) p. 1473. ISSN 0024-9297
[Artikel], (2010)

Villa, A. ; van der Vegt, N. F. A. ; Peter, C. :
Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model.
In: Phys.Chem.Chem.Phys., 11 p. 2068.
[Artikel], (2009)

Villa, A. ; Peter, C. ; van der Vegt, N. F. A. :
Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation.
[Online-Edition: http://dx.doi.org/10.1039/b818144f]
In: Physical Chemistry Chemical Physics, 11 (12) p. 2077. ISSN 1463-9076
[Artikel], (2009)

van der Vegt, N. F. A. ; Peter, C. ; Kremer, K. :
Structure-based coarse- and fine-graining in soft matter simulations.
In: Coarse Graining of Condensed Phase and Biomolecular Systems. - Gregory A. Voth, ed. , chapter 25. Chapman and Hall/CRC Press, Taylor and Francis Group , pp. 379-397.
[Buchkapitel], (2008)

van Gunsteren, W. F. ; Geerke, D. P. ; Oostenbrink, C. ; Trzesniak, D. ; van der Vegt, N. F. A. :
Analysis of driving forces for biomolecular solvation and association.
In: "Protein Folding and Drug Design", Proceedings of the International School of Physics "Enrico Fermi" (R.A. Broglia and G. Tiana, eds.). IOS Press, Amsterdam / SIF Bolognia , pp. 177-191.
[Buchkapitel], (2007)

van der Vegt, N. F. A. ; Lee, M. - E. ; Trzesniak, D. ; van Gunsteren, W. F. :
Enthalpy-Entropy Compensation in the Effects of Urea on Hydrophobic Interactions.
In: J. Phys. Chem. (B 110) p. 12852.
[Artikel], (2006)

van Gunsteren, W. F. ; Bakowies, D. ; Baron, R. ; Chandrasekhar, I. ; Christen, M. ; Daura, X. ; Gee, P. ; Geerke, D. P. ; Glaettli, A. ; Huenenberger, P. H. ; Kastenholz, M. A. ; Oostenbrink, C. ; Schenk, M. ; Trzesniak, D. ; van der Vegt, N. F. A. ; Yu, H. B. :
Biomolecular modelling: goals, problems, perspectives.
In: Angewandte Chemie Int. Ed. (45) p. 4046.
[Artikel], (2006)

van Gunsteren, W. F. ; Bakowies, D. ; Baron, R. ; Chandrasekhar, I. ; Christen, M. ; Daura, X. ; Gee, P. ; Geerke, D. P. ; Glättli, A. ; Hünenberger, Ph. H. ; Kastenholz, M. A. ; Oostenbrink, C. ; Schenk, M. ; Trzesniak, D. ; van der Vegt, N. F. A. ; Yu, H. B. :
Biomolecular Modeling: Goals, Problems, Perspectives.
[Online-Edition: http://dx.doi.org/10.1002/anie.200502655]
In: Angewandte Chemie International Edition, 45 (25) p. 4064. ISSN 1433-7851
[Artikel], (2006)

van der Vegt, N. F. A. ; Trzesniak, D. ; van Gunsteren, W. F. ; Kasumaj, B.:
Energy-Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Co-Solvent/Water Mixtures.
[Online-Edition: http://www3.interscience.wiley.com/journal/107062277/abstrac...]
ChemPhysChem
[Buch], (2005)

van der Vegt, N. F. A. ; van Gunsteren, W. F. :
Entropic Contributions in co-Solvent Binding to Hydrophobic Solutes in Water.
In: J. Phys. Chem. (B 108) p. 1056.
[Artikel], (2004)

van der Vegt, N. F. A.
Pinnau, Eds. I. ; Freeman, B. D. (eds.) :

New perspectives on gas sorption in solution-diffusion membranes, in Advanced Materials for Membrane Separations – Chapter 3.
In: ACS Symposium Series 876. Oxford University Press , pp. 39-54.
[Buchkapitel], (2004)

van der Vegt, N. F. A. ; Trzesniak, D. ; Kasumaj, B. ; van Gunsteren, W. F. :
Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures.
[Online-Edition: http://dx.doi.org/10.1002/cphc.200300918]
In: ChemPhysChem, 5 (1) p. 144. ISSN 1439-4235
[Artikel], (2004)

van der Vegt, N. F. A. ; Trzesniak, D. ; Kasumaj, B. ; van Gunsteren, W. F. :
Energy-Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Co-Solvent/Water Mixtures.
In: ChemPhysChem (6, 5(c) 1010/4375.
[Artikel], (2004)

van der Vegt, N. F. A. :
A molecular dynamics simulation study of solvation thermodynamical quantities of gases in polymeric solvents.
In: J. Membrane Sci. (205) p. 125.
[Artikel], (2002)

van der Vegt, N. F. A. ; Müller-Plathe, F. ; Geleßus, A. ; Johannsmann, D. :
Orientation of liquid crystal monolayers on polyimide alignment layers: a molecular dynamics simulation study.
In: J. Chem. Phys. (115) p. 9935.
[Artikel], (2001)

van der Vegt, N. F. A. :
Molecular dissolution processes in rubbery and glassy polymeric Solvents: A molecular dynamics simulation study.
Abstracts of papers of the American Chemical Society 222, U363
[Konferenz- oder Workshop-Beitrag], (2001)

van der Vegt, N. F. A. :
Temperature dependence of gas transport in polymer melts: Molecular dynamics simulations of CO2 in polyethylene.
In: Macromolecules (33) p. 3153.
[Artikel], (2000)

van der Vegt, N. F. A. ; Briels, W. J. ; Wessling, M. ; Strathmann, H. :
The sorption induced glass transition in amorphous glassy polymers.
In: J. Chem. Phys. (110) p. 11061.
[Artikel], (1999)

van der Vegt, N. F. A. ; Briels, W. J. ; Wessling, M. ; Strathmann, H. :
A nonequilibrium simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers.
In: J. Chem. Phys. (108) p. 9558.
[Artikel], (1998)

van der Vegt, N. F. A. ; Briels, W. J. :
Efficient sampling of solvent free energies in polymers.
In: J. Chem. Phys. (109) p. 7578.
[Artikel], (1998)

van der Vegt, N. F. A. ; Briels, W. J. ; Wessling, M. ; Strathmann, H. :
Free energy calculations of small molecules in dense amorphous polymers. Effect of initial guess configuration in molecular dynamics studies.
In: J. Chem. Phys. (105) p. 8849.
[Artikel], (1996)

van der Vegt, N. F. A. ; Briels, W. J. ; Wessling, M. ; Strathmann, H. :
Molecular dynamics simulations of polymer melts – The effect of structure generation on gas solubilities.
In: J. Mol. Graph. (14) p. 380.
[Artikel], (1996)

W

Wilhelm, F. G. ; Pünt, I. ; van der Vegt, N. F. A. ; Strathmann, H. ; Wessling, M. :
Asymmetric bipolar membranes in acid-base electrodialysis.
In: Ind. Eng. Chem. Res. (41) p. 579.
[Artikel], (2002)

Wilhelm, F. G. ; van der Vegt, N. F. A. ; Strathmann, H. ; Wessling, M. :
Comparison of bipolar membranes by means of chronopotentiometry.
In: J. Membrane Sci. (199) p. 177.
[Artikel], (2002)

Wilhelm, F. G. ; Pünt, I. G. M. ; van der Vegt, N. F. A. ; Strathmann, H. ; Wessling, M. :
Cation permeable membranes from blends of sulfonated poly (ether ether ketone) and poly (ether sulfone).
In: J. Membrane Sci. (199) p. 167.
[Artikel], (2002)

Wilhelm, F. G. ; van der Vegt, N. F. A. ; Strathmann, H. ; Wessling, M. :
Current-voltage behavior of bipolar membranes in concentrated salt solutions investigated with chronopotentiometry.
In: J. Appl. Electrochem (32) p. 455.
[Artikel], (2002)

Wilhelm, F. G. ; Pünt, I. ; van der Vegt, N. F. A. ; Wessling, M. ; Strathmann, H. :
Optimization strategies for the preparation of bipolar membranes with reduced salt ion leakage in acid-base electrodialysis.
In: J. Membrane Sci. (182) p. 13.
[Artikel], (2001)

Wilhelm, F. G. ; van der Vegt, N. F. A. ; Wessling, M. ; Strathmann, H. :
Chronopotentiometry for advanced current-voltage characterization of bipolar membranes.
In: J. Electroanal. Chem. (502) p. 152.
[Artikel], (2001)

Wilhelm, F. G. ; van der Vegt, N. F. A. ; Wessling, M. ; Strathmann, H.
Kemperman, Ed. A. J. B. (ed.) :

Bipolar membrane preparation.
In: Handbook on Bipolar Membrane Technology, Chapter 4. Twente University Press , pp. 79-108.
[Buchkapitel], (2000)

Ö

Özal, T. A. ; van der Vegt, N. F. A. :
Confusing Cause and Effect: Energy−Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures.
[Online-Edition: http://dx.doi.org/10.1021/jp061608i]
In: The Journal of Physical Chemistry B, 110 (24) p. 12104. ISSN 1520-6106
[Artikel], (2006)

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