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Number of items at this level: 129.

A

Ardham, Vikram Reddy (2018):
Wetting and Heat Transfer in Graphene-Based Composites - Multiscale Molecular Simulations.
Darmstadt, Technische Universität, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/7313],
[Ph.D. Thesis]

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

B

Bruce, Ellen E. and Bui, Pho T. and Rogers, Bradley A. and Cremer, Paul S. and van der Vegt, Nico F. A. (2019):
Nonadditive Ion Effects Drive Both Collapse and Swelling of Thermoresponsive Polymers in Water.
141, In: Journal of the American Chemical Society, (16), pp. 6609-6616, ISSN 0002-7863, DOI: 10.1021/jacs.9b00295,
[Online-Edition: https://doi.org/10.1021/jacs.9b00295],
[Article]

Bernhardt, Marvin (2016):
Solvation thermodynamic properties from molecular dynamics on the terahertz time scale.
Darmstadt, Technische Universität, [Online-Edition: http://tuprints.ulb.tu-darmstadt.de/6042],
[Master Thesis]

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

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

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

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

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

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

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

Barsema, J. N. and Kapantaidakis, G. C. and van der Vegt, N. F. A. and Koops, G. H. and Wessling, M. (2003):
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, [Article]

Barsema, J. N. and Balster, J. and Jordan, V. and van der Vegt, N. F. A. and Wessling, M. (2003):
Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters.
219, In: Journal of Membrane Science, (1-2), p. 47, ISSN 03767388, [Online-Edition: http://dx.doi.org/10.1016/S0376-7388(03)00176-5],
[Article]

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

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

C

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

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

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

D

Deichmann, Gregor and Dallavalle, Marco and Rosenberger, David and van der Vegt, Nico F. A. (2019):
Phase Equilibria Modeling with Systematically Coarse-Grained Models—A Comparative Study on State Point Transferability.
123, In: The Journal of Physical Chemistry B, (2), pp. 504-515, ISSN 1520-6106, DOI: 10.1021/acs.jpcb.8b07320,
[Online-Edition: https://doi.org/10.1021/acs.jpcb.8b07320],
[Article]

Dalgicdir, Cahit and van der Vegt, Nico F. A. (2019):
Improved Temperature Behavior of PNIPAM in Water with a Modified OPLS Model.
123, In: The Journal of Physical Chemistry B, (17), pp. 3875-3883, ISSN 1520-6106, DOI: 10.1021/acs.jpcb.9b01644,
[Online-Edition: https://doi.org/10.1021/acs.jpcb.9b01644],
[Article]

Deichmann, Gregor and van der Vegt, Nico F. A. (2018):
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations.
149, In: The Journal of Chemical Physics, (24), p. 244114, ISSN 0021-9606, DOI: 10.1063/1.5064369,
[Online-Edition: https://doi.org/10.1063/1.5064369],
[Article]

F

Fritz, Dominik and Koschke, Konstantin and Harmandaris, Vagelis A. and van der Vegt, Nico F. A. and Kremer, Kurt (2011):
Multiscale modeling of soft matter: scaling of dynamics.
13, In: Phys. Chem. Chem. Phys., (22), pp. 10412-10420, ISSN 1463-9076, [Online-Edition: http://dx.doi.org/10.1039/c1cp20247b],
[Article]

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

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

G

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

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

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

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

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

H

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Hess, B. and van der Vegt, N. F. A. (2006):
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, [Article]

Hermsen, G. F. and Wessling, M. and van der Vegt, N. F. A. (2004):
Polymer Intrusion into Narrow Pores at the Interface between a Poor Solvent and Adsorbing and Non-Adsorbing Surfaces.
45, In: Polymer, (9), p. 3027, ISSN 00323861, [Online-Edition: http://dx.doi.org/10.1016/j.polymer.2004.02.063],
[Article]

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

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

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

J

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

K

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

Krause, B. and Diekmann, K. and van der Vegt, N. F. A. and Wessling, M. (2002):
Open nanoporous morphologies from polymeric blends by carbon dioxide foaming.
35, In: Macromolecules, (5), p. 1738, ISSN 0024-9297, [Online-Edition: http://dx.doi.org/10.1021/ma011672s],
[Article]

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

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

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

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

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

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

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

L

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

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

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

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

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

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

M

Milzetti, Jasmin and Nayar, Divya and van der Vegt, Nico F. A. (2018):
Convergence of Kirkwood–Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations.
122, In: The Journal of Physical Chemistry B, (21), pp. 5515-5526, ISSN 1520-6106, DOI: 10.1021/acs.jpcb.7b11831,
[Online-Edition: https://doi.org/10.1021/acs.jpcb.7b11831],
[Article]

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

Marcon, Valentina and Fritz, Dominik and van der Vegt, Nico F. A. (2012):
Hierarchical modelling of polystyrene surfaces.
8, In: Soft Matter, (20), pp. 5585-5594, ISSN 1744-683X, [Online-Edition: http://dx.doi.org/10.1039/c2sm25342a],
[Article]

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

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

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

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

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

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

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

N

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

O

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

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

Ozal, T. A. and van der Vegt, N. F. A. (2006):
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, [Article]

Oostenbrink, Chris and Soares, Thereza A. and Vegt, Nico F. A. and Gunsteren, Wilfred F. (2005):
Validation of the 53A6 GROMOS force field.
34, In: European Biophysics Journal, (4), p. 273, ISSN 0175-7571, [Article]

P

Pfeiffer, Tobias and De Nicola, Antonio and Montis, Costanza and Carlà, Francesco and van der Vegt, Nico F. A. and Berti, Debora and Milano, Giuseppe (2019):
Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces.
10, In: The Journal of Physical Chemistry Letters, (2), pp. 129-137, ISSN 1948-7185, DOI: 10.1021/acs.jpclett.8b03399,
[Online-Edition: https://doi.org/10.1021/acs.jpclett.8b03399],
[Article]

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

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

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

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

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

R

Rosenberger, David (2019):
From the bottom up - A systematic study of structure based coarse graining approaches.
Darmstadt, TUprints, Technische Universität, [Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8509],
[Ph.D. Thesis]

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

Rodríguez-Ropero, Francisco and van der Vegt, Nico F. A. (2013):
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush.
160, In: Faraday Discussions, pp. 297-309, ISSN 1359-6640, [Online-Edition: http://dx.doi.org/10.1039/C2FD20072D],
[Article]

S

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

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

Site, Luigi Delle and Holm, Christian and Vegt, Nico F. A. (2011):
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
In: Topics in Current Chemistry, In: Multiscale Molecular Methods in Applied Chemistry, Springer-Verlag Berlin Heidelberg, pp. 251-294, [Online-Edition: http://dx.doi.org/10.1007/128_2011_168],
[Book Section]

Schravendijk, P. and Ghiringhelli, L. M. and Delle Site, L. and van der Vegt, N. F. A. (2007):
Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description.
111, In: Journal of Physical Chemistry C, (6), p. 2631, ISSN 1932-7447, [Article]

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

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

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

T

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

Trzesniak, D. and van der Vegt, N. F. A. and van Gunsteren, W. F. (2004):
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, [Article]

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

V

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

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

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

van der Vegt, N. F. A. and Peter, C. and Kremer, K. (2008):
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, [Book Section]

van Gunsteren, W. F. and Geerke, D. P. and Oostenbrink, C. and Trzesniak, D. and van der Vegt, N. F. A. (2007):
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, [Book Section]

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

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

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

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

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

van der Vegt, N. F. A. Pinnau, I. and Freeman, B. D. (eds.) (2004):
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, [Book Section]

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

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

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

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

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

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

van der Vegt, N. F. A. and Briels, W. J. and Wessling, M. and Strathmann, H. (1998):
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, [Article]

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

van der Vegt, N. F. A. and Briels, W. J. and Wessling, M. and Strathmann, H. (1996):
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, [Article]

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

W

Weidler, Natascha and Schuch, Jona and Knaus, Florian and Stenner, Patrick and Hoch, Sascha and Maljusch, Artjom and Schaefer, Rolf and Kaiser, Bernhard and Jaegermann, Wolfram (2017):
X-ray Photoelectron Spectroscopic Investigation of of Plasma-Enhanced Chemical Vapor Deposited NiOx, NiOx(OH)y and CoNiOx(OH)y: Influence of the Chemical Composition on the Catalytic Activity for the Oxygen Evolution Reaction.
121, In: The Journal of Physical Chemistry C, (12), ACS Publications, pp. 6455-6463, ISSN 1932-7447, [Online-Edition: http://doi.org/10.1021/acs.jpcc.6b12652],
[Article]

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

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

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

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

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

Wilhelm, F. G. and van der Vegt, N. F. A. and Wessling, M. and Strathmann, H. Kemperman, Ed. A. J. B. (ed.) (2000):
Bipolar membrane preparation.
In: Handbook on Bipolar Membrane Technology, Chapter 4, Twente University Press, pp. 79-108, [Book Section]

Ö

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

This list was generated on Sun Dec 8 01:42:26 2019 CET.