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Number of items at this level (without sub-levels): 132.

A

Ardham, Vikram Reddy (2018):
Wetting and Heat Transfer in Graphene-Based Composites - Multiscale Molecular Simulations.
Darmstadt, Technische Universität,
[Ph.D. Thesis]

Algaer, Elena A. ; van der Vegt, Nico F. A. (2011):
Hofmeister Ion Interactions with Model Amide Compounds.
In: The Journal of Physical Chemistry B, 115 (46), p. 13781. ISSN 1520-6106,
[Article]

B

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

Bernhardt, Marvin (2016):
Solvation thermodynamic properties from molecular dynamics on the terahertz time scale.
Darmstadt, Technische Universität, [Master Thesis]

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

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

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

Brini, E. ; van der Vegt, N. F. A. (2012):
Chemically transferable coarse-grained potentials from conditional reversible work calculations.
In: The Journal of Chemical Physics, 137 (15), p. 154113. ISSN 00219606,
[Article]

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

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

Barsema, J. N. ; Kleinstra, S. D. ; Balster, J. H. ; van der Vegt, N. F. A. ; Koops, G. H. ; 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. ; Kapantaidakis, G. C. ; van der Vegt, N. F. A. ; Koops, G. H. ; 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. ; Balster, J. ; Jordan, V. ; van der Vegt, N. F. A. ; Wessling, M. (2003):
Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters.
In: Journal of Membrane Science, 219 (1-2), p. 47. ISSN 03767388,
[Article]

Barsema, J (2003):
Preparation and characterization of highly selective dense and hollow fiber asymmetric membranes based on BTDA-TDI/MDI co-polyimide.
In: Journal of Membrane Science, 216 (1-2), p. 195. ISSN 03767388,
[Article]

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

C

Chen, Longquan ; Li, Chunli ; van der Vegt, Nico F. A. ; Auernhammer, Günter K. ; Bonaccurso, Elmar (2013):
Initial Electrospreading of Aqueous Electrolyte Drops.
In: Physical Review Letters, 110 (2), ISSN 0031-9007,
[Article]

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

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

D

Deichmann, Gregor (2020):
Coarse-Graining Based on Pair Interactions - Studies on Transferability and Dynamic Consistency in Coarse-Grained Models of Soft Matter.
Darmstadt, Technische Universität,
DOI: 10.25534/tuprints-00009260,
[Ph.D. Thesis]

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

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

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

F

Fritz, Dominik ; Koschke, Konstantin ; Harmandaris, Vagelis A. ; van der Vegt, Nico F. A. ; Kremer, Kurt (2011):
Multiscale modeling of soft matter: scaling of dynamics.
In: Phys. Chem. Chem. Phys., 13 (22), pp. 10412-10420. ISSN 1463-9076,
[Article]

Fritz, D. ; Herbers, C. R. ; Kremer, K. ; van der Vegt, N. F. A. (2009):
Hierarchical modeling of polymer permeation.
In: Soft Matter, 5 (22), p. 4556. ISSN 1744-683X,
[Article]

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

G

Ganguly, Pritam ; Polák, Jakub ; van der Vegt, Nico F. A. ; Heyda, Jan ; Shea, Joan-Emma (2020):
Protein Stability in TMAO and Mixed Urea–TMAO Solutions.
In: The Journal of Physical Chemistry B, 124 (29), pp. 6181-6197. ISSN 1520-6106,
DOI: 10.1021/acs.jpcb.0c04357,
[Article]

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

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

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

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

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

Gunsteren, W. F. van ; 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. (2006):
Biomolecular modelling: goals, problems, perspectives.
In: Angewandte Chemie Int. Ed., (45), p. 4046. [Article]

Gunsteren, W. F. van ; 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. (2006):
Biomolecular Modeling: Goals, Problems, Perspectives.
In: Angewandte Chemie International Edition, 45 (25), p. 4064. ISSN 1433-7851,
[Article]

Geerke, D. P. ; Oostenbrink, C. ; van der Vegt, N. F. A. ; Gunsteren, W. F. van (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,
[Ph.D. Thesis]

Herbers, Claudia R. ; Li, Chunli ; van der Vegt, Nico F. A. (2013):
Grand challenges in quantum-classical modeling of molecule-surface interactions.
In: Journal of Computational Chemistry, 34 (14), pp. 1177-1188. ISSN 01928651,
[Article]

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

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

Hess, B. ; 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. ; Peter, C. ; Ozal, T. ; 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. ; van der Vegt, N. F. A. (2008):
Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range.
In: Macromolecules, 41 (20), p. 7281. ISSN 0024-9297,
[Article]

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

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

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

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. (2006):
Osmotic coefficients of atomistic NaCl (aq) force fields.
In: The Journal of Chemical Physics, 124 (16), p. 164509. ISSN 00219606,
[Article]

Hess, B. ; Holm, C. ; van der Vegt, N. F. A. (2006):
Modeling Multibody Effects in Ionic Solutions with a Concentration Dependent Dielectric Permittivity.
In: Physical Review Letters, 96 (14), p. 147801. ISSN 0031-9007,
[Article]

Hess, B. ; Holm, C. ; 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. ; 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. ; Wessling, M. ; 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.
In: Polymer, 45 (9), p. 3027. ISSN 00323861,
[Article]

Hermsen, G. F. ; van der Vegt, N. F. A. ; Wessling, M. (2003):
Monte Carlo Calculations of Polymer Adsorption at the Entrance of Cylindrical Pores in Flat Adsorbing Surfaces.
In: Soft Materials, 1 (3), p. 295. ISSN 1539-445X,
[Article]

Hermsen, G. F. ; de Geeter, B. A. ; van der Vegt, N. F. A. ; Wessling, M. (2002):
Monte Carlo Simulation of Partially Confined Flexible Polymers.
In: Macromolecules, 35 (13), p. 5267. ISSN 0024-9297,
[Article]

Hoogenboom, J. P. ; Tepper, H. L. ; van der Vegt, N. F. A. ; 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 ; Herbers, Claudia R. ; 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.
In: The Journal of Physical Chemistry C, 116 (37), pp. 19781-19788. ISSN 1932-7447,
[Article]

K

Karimi-Varzaneh, Hossein Ali ; van der Vegt, Nico F. A. ; Müller-Plathe, Florian ; Carbone, Paola (2012):
How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene.
In: ChemPhysChem, 13 (15), pp. 3428-3439. ISSN 14394235,
[Article]

Krause, B. ; Koops, G. H. ; van der Vegt, N. F. A. ; Wessling, M. ; Wübbenhorst, M. ; Turnhout, J. van (2002):
Ultralow-k dielectrics made by supercritical foaming of thin polymer films.
In: Advanced Materials, 14 (15), pp. 1041-1046. Wiley, ISSN 0935-9648,
DOI: 10.1002/1521-4095(20020805)14:15<1041::AID-ADMA1041>3.0.CO;2-A,
[Article]

Krause, B. ; Diekmann, K. ; van der Vegt, N. F. A. ; Wessling, M. (2002):
Open nanoporous morphologies from polymeric blends by carbon dioxide foaming.
In: Macromolecules, 35 (5), p. 1738. ISSN 0024-9297,
[Article]

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

Krause, B. ; Kloth, M. ; van der Vegt, N. F. A. ; Wessling, M. (2002):
Porous Monofilaments by Continuous Solid-State Foaming.
In: Industrial & Engineering Chemistry Research, 41 (5), p. 1195. ISSN 0888-5885,
[Article]

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

Krause, B. ; Boerrigter, M. E. ; van der Vegt, N. F. A. ; Strathmann, H. ; 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. ; Mettinkhof, R. ; van der Vegt, N. F. A. ; Wessling, M. (2001):
Microcellular Foaming of Amorphous High-TgPolymers Using Carbon Dioxide.
In: Macromolecules, 34 (4), p. 874. ISSN 0024-9297,
[Article]

Krause, B. ; Sijbesma, H. J. P. ; Münüklü, P. ; van der Vegt, N. F. A. ; Wessling, M. (2001):
Bicontinuous Nanoporous Polymers by Carbon Dioxide Foaming.
In: Macromolecules, 34 (25), p. 8792. ISSN 0024-9297,
[Article]

L

Li, Chunli ; Shen, Jiawei ; Peter, Christine ; van der Vegt, Nico F. A. (2012):
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
In: Macromolecules, 45 (5), pp. 2551-2561. ISSN 0024-9297,
[Article]

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

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

León, S. ; van der Vegt, N. F. A. ; Delle Site, L. ; Kremer, K. (2005):
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations.
In: Macromolecules, 38 (19), p. 8078. ISSN 0024-9297,
[Article]

M

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

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

Marcon, Valentina ; Fritz, Dominik ; van der Vegt, Nico F. A. (2012):
Hierarchical modelling of polystyrene surfaces.
In: Soft Matter, 8 (20), pp. 5585-5594. ISSN 1744-683X,
[Article]

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

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

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

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

N

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

O

Ozal, T. A. ; Peter, C. ; Hess, B. ; 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. ; Peter, C. ; Hess, B. ; 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.
In: Macromolecules, 41 (13), p. 5055. ISSN 0024-9297,
[Article]

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

P

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

Pfeiffer, Tobias (2016):
Molecular simulations of lipid bilayers in interactions with gold nanoparticles.
Darmstadt, Technische Universität, [Master Thesis]

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

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

Pandiyan, S. ; Brown, D. ; van der Vegt, N. F. A. ; Neyertz, S. (2009):
Atomistic models of three fluorinated polyimides in the amorphous state.
In: Journal of Polymer Science Part B: Polymer Physics, 47 (12), p. 1166. ISSN 08876266,
[Article]

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

R

Rosenberger, David (2019):
From the bottom up - A systematic study of structure based coarse graining approaches.
Darmstadt, TUprints, Technische Universität,
[Ph.D. Thesis]

Rahimi, Mahshid (2016):
Aligned Carbon Nanotubes as Porous Materials for Selective Gas Adsorption.
Darmstadt, Technische Universität Darmstadt,
[Ph.D. Thesis]

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

S

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

Site, Luigi Delle ; Holm, Christian ; Vegt, Nico F. A. (2011):
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
In: Topics in Current Chemistry, 307, In: Multiscale Molecular Methods in Applied Chemistry, pp. 251-294, Springer-Verlag Berlin Heidelberg, [Book Section]

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

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

Schravendijk, P. ; van der Vegt, N. F. A. ; Delle Site, L. ; 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. ; van der Vegt, N. F. A. (2005):
From Hydrophobic to Hydrophilic Solvation: An Application to Hydration of Benzene.
In: Journal of Chemical Theory and Computation, 1 (4), p. 643. ISSN 1549-9618,
[Article]

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

T

Tripathy, Madhusmita ; Bharadwaj, Swaminath ; Shadrack Jabes, Barnabas ; van der Vegt, Nico F. A. (2020):
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method.
In: Nanomaterials, 10 (8), p. 14. ISSN 2079-4991,
DOI: 10.3390/nano10081460,
[Article]

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

Trzesniak, D. ; van der Vegt, N. F. A. ; Gunsteren, W. F. van (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. ; Hoogenboom, J. P. ; van der Vegt, N. F. A. ; 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. ; Kusuma, V. A. ; Freeman, B. D. (2010):
Basis of Solubility versus TC Correlations in Polymeric Gas Separation Membranes.
In: Macromolecules, 43 (3), p. 1473. ISSN 0024-9297,
[Article]

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

Villa, A. ; Peter, C. ; van der Vegt, N. F. A. (2009):
Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation.
In: Physical Chemistry Chemical Physics, 11 (12), p. 2077. ISSN 1463-9076,
[Article]

van der Vegt, N. F. A. ; Peter, C. ; 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, pp. 379-397, Chapman and Hall/CRC Press, Taylor and Francis Group, [Book Section]

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

van der Vegt, N. F. A. ; Gunsteren, W. F. van (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. ; Trzesniak, D. ; Kasumaj, B. ; Gunsteren, W. F. van (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. ; 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, pp. 39-54, Oxford University Press, [Book Section]

van der Vegt, N. F. A. ; Trzesniak, D. ; Kasumaj, B. ; Gunsteren, W. F. van (2004):
Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures.
In: ChemPhysChem, 5 (1), p. 144. ISSN 1439-4235,
[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. ; Müller-Plathe, F. ; Geleßus, A. ; 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. ; Briels, W. J. ; Wessling, M. ; 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. ; Briels, W. J. ; Wessling, M. ; 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. ; 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. ; Briels, W. J. ; Wessling, M. ; 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. ; Briels, W. J. ; Wessling, M. ; 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 ; Schuch, Jona ; Knaus, Florian ; Stenner, Patrick ; Hoch, Sascha ; Maljusch, Artjom ; Schaefer, Rolf ; Kaiser, Bernhard ; 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.
In: The Journal of Physical Chemistry C, 121 (12), pp. 6455-6463. ACS Publications, ISSN 1932-7447,
DOI: 10.1021/acs.jpcc.6b12652,
[Article]

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

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

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

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

Ö

Özal, T. A. ; 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: The Journal of Physical Chemistry B, 110 (24), p. 12104. ISSN 1520-6106,
[Article]

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