Meinel, Melissa K. (2024)
Change of Roughness and Mobility upon Coarse-Graining Molecular-Dynamics Models.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00027785
Dissertation, Erstveröffentlichung, Verlagsversion

Klippenstein, Viktor (2024)
Development of Bottom-up and Iterative Methods for Non-Markovian Coarse-Grained Modeling of Molecular Dynamics.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00024113
Dissertation, Erstveröffentlichung, Verlagsversion

Del Sorbo, Giuseppe Rosario (2022)
Understanding Viscosity Changes due to Polyelectrolyte Surfactant Complexes.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00021325
Dissertation, Erstveröffentlichung, Verlagsversion

Schneider, Jurek (2021)
Development and Application of Multiscale Methods for Simulating Polymer Properties.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019100
Dissertation, Erstveröffentlichung, Verlagsversion

Bruce, Ellen Elisabet (2021)
Molecular-level ion-specific effects in aqueous salt solutions and on thermoresponsive polymers.
Technische Universität Darmstadt
doi: 10.26083/tuprints-00019758
Dissertation, Erstveröffentlichung, Verlagsversion

Tripathy, Madhusmita ; Bharadwaj, Swaminath ; Shadrack Jabes, Barnabas ; Vegt, Nico F. A. van der (2020)
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method.
In: Nanomaterials, 10 (8)
doi: 10.3390/nano10081460
Artikel, Bibliographie

Ganguly, Pritam ; Polák, Jakub ; Vegt, Nico F. A. van der ; Heyda, Jan ; Shea, Joan-Emma (2020)
Protein Stability in TMAO and Mixed Urea–TMAO Solutions.
In: The Journal of Physical Chemistry B, 124 (29)
doi: 10.1021/acs.jpcb.0c04357
Artikel, Bibliographie

Deichmann, Gregor (2020)
Coarse-Graining Based on Pair Interactions - Studies on Transferability and Dynamic Consistency in Coarse-Grained Models of Soft Matter.
Technische Universität Darmstadt
doi: 10.25534/tuprints-00009260
Dissertation, Erstveröffentlichung

Rosenberger, David (2019)
From the bottom up - A systematic study of structure based coarse graining approaches.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Pfeiffer, Tobias ; De Nicola, Antonio ; Montis, Costanza ; Carlà, Francesco ; Vegt, Nico F. A. van der ; 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)
doi: 10.1021/acs.jpclett.8b03399
Artikel, Bibliographie

Deichmann, Gregor ; Dallavalle, Marco ; Rosenberger, David ; Vegt, Nico F. A. van der (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)
doi: 10.1021/acs.jpcb.8b07320
Artikel, Bibliographie

Bruce, Ellen E. ; Bui, Pho T. ; Rogers, Bradley A. ; Cremer, Paul S. ; Vegt, Nico F. A. van der (2019)
Nonadditive Ion Effects Drive Both Collapse and Swelling of Thermoresponsive Polymers in Water.
In: Journal of the American Chemical Society, 141 (16)
doi: 10.1021/jacs.9b00295
Artikel, Bibliographie

Dalgicdir, Cahit ; Vegt, Nico F. A. van der (2019)
Improved Temperature Behavior of PNIPAM in Water with a Modified OPLS Model.
In: The Journal of Physical Chemistry B, 123 (17)
doi: 10.1021/acs.jpcb.9b01644
Artikel, Bibliographie

Ardham, Vikram Reddy (2018)
Wetting and Heat Transfer in Graphene-Based Composites - Multiscale Molecular Simulations.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Milzetti, Jasmin ; Nayar, Divya ; Vegt, Nico F. A. van der (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)
doi: 10.1021/acs.jpcb.7b11831
Artikel, Bibliographie

Deichmann, Gregor ; Vegt, Nico F. A. van der (2018)
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations.
In: The Journal of Chemical Physics, 149 (24)
doi: 10.1063/1.5064369
Artikel, Bibliographie

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)
doi: 10.1021/acs.jpcc.6b12652
Artikel, Bibliographie

Bernhardt, Marvin (2016)
Solvation thermodynamic properties from molecular dynamics on the terahertz time scale.
Technische Universität Darmstadt
Masterarbeit, Erstveröffentlichung

Pfeiffer, Tobias (2016)
Molecular simulations of lipid bilayers in interactions with gold nanoparticles.
Technische Universität Darmstadt
Masterarbeit, Erstveröffentlichung

Rahimi, Mahshid (2016)
Aligned Carbon Nanotubes as Porous Materials for Selective Gas Adsorption.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Hajari, Timir (2015)
Molecular simulations of Hofmeister ion pairing and solvation of protein building blocks in aqueous interfacial environments.
Technische Universität Darmstadt
Dissertation, Erstveröffentlichung

Chen, Longquan ; Li, Chunli ; Vegt, Nico F. A. van der ; Auernhammer, Günter K. ; Bonaccurso, Elmar (2013)
Initial Electrospreading of Aqueous Electrolyte Drops.
In: Physical Review Letters, 110 (2)
doi: 10.1103/PhysRevLett.110.026103
Artikel, Bibliographie

Rodríguez-Ropero, Francisco ; Vegt, Nico F. A. van der (2013)
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush.
In: Faraday Discussions, 160
doi: 10.1039/C2FD20072D
Artikel, Bibliographie

Brini, Emiliano ; Algaer, Elena A. ; Ganguly, Pritam ; Li, Chunli ; Rodríguez-Ropero, Francisco ; Vegt, Nico F. A. van der (2013)
Systematic coarse-graining methods for soft matter simulations – a review.
In: Soft Matter, 9 (7)
doi: 10.1039/C2SM27201F
Artikel, Bibliographie

Ganguly, Pritam ; Vegt, Nico F. A. van der (2013)
Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation, 9 (3)
doi: 10.1021/ct301017q
Artikel, Bibliographie

Shen, Jia-Wei ; Li, Chunli ; Vegt, Nico F. A. van der ; 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)
doi: 10.1021/jp402341w
Artikel, Bibliographie

Herbers, Claudia R. ; Li, Chunli ; Vegt, Nico F. A. van der (2013)
Grand challenges in quantum-classical modeling of molecule-surface interactions.
In: Journal of Computational Chemistry, 34 (14)
doi: 10.1002/jcc.23247
Artikel, Bibliographie

Li, Chunli ; Shen, Jiawei ; Peter, Christine ; Vegt, Nico F. A. van der (2012)
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions.
In: Macromolecules, 45 (5)
doi: 10.1021/ma202490h
Artikel, Bibliographie

Marcon, Valentina ; Fritz, Dominik ; Vegt, Nico F. A. van der (2012)
Hierarchical modelling of polystyrene surfaces.
In: Soft Matter, 8 (20)
doi: 10.1039/C2SM25342A
Artikel, Bibliographie

Brini, Emiliano ; Herbers, Claudia R. ; Deichmann, Gregor ; Vegt, Nico F. A. van der (2012)
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems.
In: Physical Chemistry Chemical Physics, 14 (34)
doi: 10.1039/c2cp40735c
Artikel, Bibliographie

Ganguly, Pritam ; Mukherji, Debashish ; Junghans, Christoph ; Vegt, Nico F. A. van der (2012)
Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions.
In: Journal of Chemical Theory and Computation, 8 (5)
doi: 10.1021/ct3000958
Artikel, Bibliographie

Johnston, Karen ; Herbers, Claudia R. ; Vegt, Nico F. A. van der (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)
doi: 10.1021/jp3044187
Artikel, Bibliographie

Mukherji, Debashish ; Vegt, Nico F. A. van der ; Kremer, Kurt (2012)
Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach.
In: Journal of Chemical Theory and Computation, 8 (10)
doi: 10.1021/ct300253n
Artikel, Bibliographie

Hajari, Timir ; Ganguly, Pritam ; Vegt, Nico F. A. van der (2012)
Enthalpy–Entropy of Cation Association with the Acetate Anion in Water.
In: Journal of Chemical Theory and Computation, 8 (10)
doi: 10.1021/ct300074d
Artikel, Bibliographie

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

Mukherji, Debashish ; Vegt, Nico F. A. van der ; 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)
doi: 10.1021/ct200709h
Artikel, Bibliographie

Karimi-Varzaneh, Hossein Ali ; Vegt, Nico F. A. van der ; Müller-Plathe, Florian ; Carbone, Paola (2012)
How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene.
In: ChemPhysChem, 13 (15)
doi: 10.1002/cphc.201200111
Artikel, Bibliographie

Brini, E. ; Vegt, N. F. A. van der (2012)
Chemically transferable coarse-grained potentials from conditional reversible work calculations.
In: The Journal of Chemical Physics, 137 (15)
doi: 10.1063/1.4758936
Artikel, Bibliographie

Fritz, Dominik ; Koschke, Konstantin ; Harmandaris, Vagelis A. ; Vegt, Nico F. A. van der ; Kremer, Kurt (2011)
Multiscale modeling of soft matter: scaling of dynamics.
In: Phys. Chem. Chem. Phys., 13 (22)
doi: 10.1039/c1cp20247b
Artikel, Bibliographie

Ganguly, Pritam ; Schravendijk, Pim ; Hess, Berk ; Vegt, Nico F. A. van der (2011)
Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions.
In: J. Phys. Chem. B, 115
doi: 10.1021/jp201150q
Artikel, Bibliographie

Chen, Shuyu ; Huang, Xianxiang ; Wen, Weijia ; Ping, Sheng ; Vegt, Nico F. A. van der (2011)
Microscopic Mechanism of the Giant Electrorheological Effect.
In: International Journal of Modern Physics B, 25 (7)
doi: 10.1142/S0217979211058456
Artikel, Bibliographie

Brini, Emiliano ; Marcon, Valentina ; Vegt, Nico F. A. van der (2011)
Conditional reversible work method for molecular coarse graining applications.
In: Phys. Chem. Chem. Phys., 13
doi: 10.1039/c0cp02888f
Artikel, Bibliographie

Herbers, Claudia R. ; Johnston, Karen ; Vegt, Nico F. A. van der (2011)
Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm.
In: Phys. Chem. Chem. Phys., 13
doi: 10.1039/c0cp02889d
Artikel, Bibliographie

Shen, Jia-Wei ; Li, Chunli ; Vegt, Nico F. A. van der ; Peter, Christine (2011)
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions.
In: J. Chem. Theory Comput., 7
doi: 10.1021/ct2001396
Artikel, Bibliographie

Algaer, Elena A. ; Vegt, Nico F. A. van der (2011)
Hofmeister Ion Interactions with Model Amide Compounds.
In: The Journal of Physical Chemistry B, 115 (46)
doi: 10.1021/jp208583w
Artikel, Bibliographie

Site, Luigi Delle ; Holm, Christian ; Vegt, Nico F. A. van der (2011)
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes.
In: Multiscale Molecular Methods in Applied Chemistry
doi: 10.1007/128_2011_168
Buchkapitel, Bibliographie

Chen, S. ; Huang, X. ; Vegt, N. F. A. van der ; Wen, W. ; Sheng, P. (2010)
Giant Electrorheological Effect: A Microscopic Mechanism.
In: Phys. Rev. Lett., 105
doi: 10.1103/PhysRevLett.105.046001
Artikel, Bibliographie

Vegt, N. F. A. van der ; Kusuma, V. A. ; Freeman, B. D. (2010)
Basis of Solubility versus TC Correlations in Polymeric Gas Separation Membranes.
In: Macromolecules, 43 (3)
doi: 10.1021/ma9024653
Artikel, Bibliographie

Pandiyan, S. ; Brown, D. ; Neyertz, S. ; Vegt, N. F. A. van der (2010)
Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations.
In: Macromolecules, 43
doi: 10.1021/ma902507d
Artikel, Bibliographie

Peter, C. ; Villa, A. ; Vegt, N. F. A. van der (2010)
Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water.
In: J. Chem. Theory Comput., 6
doi: 10.1021/ct100228t
Artikel, Bibliographie

Neyertz, S. ; Brown, D. ; Pandiyan, S. ; Vegt, N. F. A. van der (2010)
Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides.
In: Macromolecules, 43
doi: 10.1021/ma1010205
Artikel, Bibliographie

Villa, A. ; Vegt, N. F. A. van der ; Peter, C. (2009)
Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model.
In: Phys.Chem.Chem.Phys., 11
doi: 10.1039/b818144f
Artikel, Bibliographie

Hess, B. ; Vegt, N. F. A. van der (2009)
Cation specific binding with protein surface charges.
In: Proc. Natl. Acad. Sci. USA, (106)
doi: 10.1073/pnas.0902904106
Artikel, Bibliographie

Villa, A. ; Peter, C. ; Vegt, N. F. A. van der (2009)
Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation.
In: Physical Chemistry Chemical Physics, 11 (12)
doi: 10.1039/b818144f
Artikel, Bibliographie

Fritz, D. ; Herbers, C. R. ; Kremer, K. ; Vegt, N. F. A. van der (2009)
Hierarchical modeling of polymer permeation.
In: Soft Matter, 5 (22)
doi: 10.1039/b911713j
Artikel, Bibliographie

Fritz, D. ; Harmandaris, V. A. ; Kremer, K. ; Vegt, N. F. A. van der (2009)
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities.
In: Macromolecules, 42 (19)
doi: 10.1021/ma901242h
Artikel, Bibliographie

Pandiyan, S. ; Brown, D. ; Vegt, N. F. A. van der ; Neyertz, S. (2009)
Atomistic models of three fluorinated polyimides in the amorphous state.
In: Journal of Polymer Science Part B: Polymer Physics, 47 (12)
doi: 10.1002/polb.21717
Artikel, Bibliographie

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/ma800873z
Artikel, Bibliographie

Hess, B. ; Peter, C. ; Ozal, T. ; Vegt, N. F. A. van der (2008)
Fast Growth Thermodynamic Integration: Calculating Excess Chemical Potentials of Additive Molecules in Polymer Microstructures.
In: Macromolecules, (41)
doi: 10.1021/ma702070n
Artikel, Bibliographie

Ozal, T. A. ; Peter, C. ; Hess, B. ; Vegt, N. F. A. van der (2008)
Solubilities of Additives in Polymer Microstructures: Single Step Perturbation Method based on a Soft Cavity Reference State.
In: Macromolecules, (41)
doi: 10.1021/ma702329q
Artikel, Bibliographie

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; Vegt, N. F. A. van der ; Vorselaars, B. ; Michels, M. A. J. (2008)
Equilibration and deformation of amorphous polystyrene: scale-jumping simulation approach.
In: Macromol. Theory Sim., (17)
doi: 10.1002/mats.200800015
Artikel, Bibliographie

Mulder, T. ; Harmandaris, V. A. ; Lyulin, A. V. ; Vegt, N. F. A. van der ; 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)
doi: 10.1002/mats.200800024
Artikel, Bibliographie

Vegt, N. F. A. van der ; 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
Buchkapitel, Bibliographie

Hess, B. ; Vegt, N. F. A. van der (2008)
Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range.
In: Macromolecules, 41 (20)
doi: 10.1021/ma8015486
Artikel, Bibliographie

Ghiringhelli, L. M. ; Hess, B. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/ja804350v
Artikel, Bibliographie

Ozal, T. A. ; Peter, C. ; Hess, B. ; Vegt, N. F. A. van der (2008)
Modeling Solubilities of Additives in Polymer Microstructures: Single-Step Perturbation Method Based on a Soft-Cavity Reference State.
In: Macromolecules, 41 (13)
doi: 10.1021/ma702329q
Artikel, Bibliographie

Lee, M.-E. ; Vegt, N. F. A. van der (2007)
Molecular Thermodynamics of Methane Solvation in tert-Butanol-Water Mixtures.
In: J. Chem. Theory Comput., (3)
doi: 10.1021/ct600226h
Artikel, Bibliographie

Schravendijk, P. ; Ghiringhelli, L. M. ; Delle Site, L. ; Vegt, N. F. A. van der (2007)
Interaction of Hydrated Amino Acids with Metal Surfaces: A Multiscale Modeling Description.
In: Journal of Physical Chemistry C, 111 (6)
doi: 10.1021/jp065568u
Artikel, Bibliographie

Trzesniak, D. ; Vegt, N. F. A. van der ; Gunsteren, W. F. van (2007)
Analysis of neo-Pentane-Urea Potentials of Mean Force in Aqueous Urea.
In: Mol. Phys., (105)
doi: 10.1080/00268970601126742
Artikel, Bibliographie

Peter, C. ; Vegt, N. F. A. van der (2007)
Solvent Reorganization Contributions in Solute Transfer Thermodynamics: Inferences from the Solvent Equation of State.
In: The Journal of Physical Chemistry B, 111 (27)
doi: 10.1021/jp0712708
Artikel, Bibliographie

Harmandaris, V. A. ; Reith, D. ; Vegt, N. F. A. van der ; Kremer, K. (2007)
Comparison between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene.
In: Macromol. Chem. Phys., (208)
doi: 10.1002/macp.200700245
Artikel, Bibliographie

Harmandaris, V. A. ; Adhikari, N. P. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/ma070201o
Artikel, Bibliographie

Hess, B. ; Vegt, N. F. A. van der (2007)
Solvent-Averaged Potentials for Alkali-, Earth Alkali- and Alkylammonium Halide Aqueous Solutions.
In: J. Chem. Phys., (127)
doi: 10.1063/1.2812547
Artikel, Bibliographie

Gunsteren, W. F. van ; Geerke, D. P. ; Oostenbrink, C. ; Trzesniak, D. ; Vegt, N. F. A. van der (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.)
Buchkapitel, Bibliographie

Marcon, V. ; Vegt, N. F. A. van der ; Wegner, G. ; Raos, G. (2006)
Modeling of molecular packing and conformation in oligofluorenes.
In: J. Phys. Chem., (B 110)
doi: 10.1021/jp056858y
Artikel, Bibliographie

Lee, M. E. ; Vegt, N. F. A. van der (2006)
Does urea denature hydrophobic interactions?
In: J. Am. Chem. Soc., (128)
doi: 10.1021/ja058600r
Artikel, Bibliographie

Hess, B. ; Holm, C. ; Vegt, N. F. A. van der (2006)
Modeling Multi-body Effects in Ionic Solutions With a Concentration Dependent Dielectric Permittivity.
In: Phys. Rev. Lett., (96)
doi: 10.1103/PhysRevLett.96.147801
Artikel, Bibliographie

Hess, B. ; Leon, S. ; Vegt, N. F. A. van der ; Kremer, K. (2006)
Long time atomistic trajectories from coarse grained simulations: Bisphenol-A Polycarbonate.
In: Soft Matter, (2)
doi: 10.1039/b602076c
Artikel, Bibliographie

Hess, B. ; Holm, C. ; Vegt, N. F. A. van der (2006)
Osmotic coefficients of atomistic NaCl(aq) force fields.
In: J. Chem. Phys., (124)
doi: 10.1063/1.2185105
Artikel, Bibliographie

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. ; Vegt, N. F. A. van der ; Yu, H. B. (2006)
Biomolecular modelling: goals, problems, perspectives.
In: Angewandte Chemie Int. Ed., (45)
doi: 10.1002/anie.200502655
Artikel, Bibliographie

Ozal, T. A. ; Vegt, N. F. A. van der (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)
doi: 10.1021/jp061608i
Artikel, Bibliographie

Vegt, N. F. A. van der ; 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)
doi: 10.1021/jp062426r
Artikel, Bibliographie

Hess, B. ; Vegt, N. F. A. van der (2006)
Hydration Thermodynamic Properties of Amino Acid Analogs: A Systematic Comparison of Biomolecular Force Fields and Water Models.
In: J. Phys. Chem., (B 110)
doi: 10.1021/jp0641029
Artikel, Bibliographie

Harmandaris, V. A. ; Adhikari, N. P. ; Vegt, N. F. A. van der ; Kremer, K. (2006)
Hierarchical modeling of polystyrene: From atomistic to coarse grained simulations.
In: Macromolecules, (39)
doi: 10.1021/ma0606399
Artikel, Bibliographie

Hess, B. ; Holm, C. ; Vegt, N. F. A. van der (2006)
Osmotic coefficients of atomistic NaCl (aq) force fields.
In: The Journal of Chemical Physics, 124 (16)
doi: 10.1063/1.2185105
Artikel, Bibliographie

Hess, B. ; Holm, C. ; Vegt, N. F. A. van der (2006)
Modeling Multibody Effects in Ionic Solutions with a Concentration Dependent Dielectric Permittivity.
In: Physical Review Letters, 96 (14)
doi: 10.1103/PhysRevLett.96.147801
Artikel, Bibliographie

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. ; Vegt, N. F. A. van der ; Yu, H. B. (2006)
Biomolecular Modeling: Goals, Problems, Perspectives.
In: Angewandte Chemie International Edition, 45 (25)
doi: 10.1002/anie.200502655
Artikel, Bibliographie

Özal, T. A. ; Vegt, N. F. A. van der (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)
doi: 10.1021/jp061608i
Artikel, Bibliographie

Lee, M. E. ; Vegt, N. F. A. van der (2005)
A new force field for atomistic simulations of aqueous tertiary butanol solutions.
In: J.Chem.Phys., (122)
doi: 10.1063/1.1862625
Artikel, Bibliographie

Oostenbrink, Chris ; Soares, Thereza A. ; Vegt, Nico F. A. van der ; Gunsteren, Wilfred F. (2005)
Validation of the 53A6 GROMOS force field.
In: European Biophysics Journal, 34 (4)
doi: 10.1007/s00249-004-0448-6
Artikel, Bibliographie

Schravendijk, P. ; Vegt, N. F. A. van der ; 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)
doi: 10.1002/cphc.200400591
Artikel, Bibliographie

Leon, S. ; Vegt, N. F. A. van der ; Delle Site, L. ; Kremer, K. (2005)
Bisphenol-A Polycarbonate: Entanglement analysis from coarse-grained MD simulations.
In: Macromolecules, (38)
doi: 10.1021/ma050943m
Artikel, Bibliographie

Barsema, J. N. ; Vegt, N. F. A. van der ; Koops, G. H. ; Wessling, M. (2005)
Ag-Functionalized Carbon Molecular-Sieve Membranes Based on Polyelectrolyte/Polyimide Blend Precursors.
In: Advanced Functional Materials, 15 (1)
doi: 10.1002/adfm.200305155
Artikel, Bibliographie

León, S. ; Vegt, N. F. A. van der ; Delle Site, L. ; Kremer, K. (2005)
Bisphenol A Polycarbonate: Entanglement Analysis from Coarse-Grained MD Simulations.
In: Macromolecules, 38 (19)
doi: 10.1021/ma050943m
Artikel, Bibliographie

Schravendijk, P. ; Vegt, N. F. A. van der (2005)
From Hydrophobic to Hydrophilic Solvation: An Application to Hydration of Benzene.
In: Journal of Chemical Theory and Computation, 1 (4)
doi: 10.1021/ct049841c
Artikel, Bibliographie

Vegt, N. F. A. van der ; Gunsteren, W. F. van (2004)
Entropic Contributions in co-Solvent Binding to Hydrophobic Solutes in Water.
In: J. Phys. Chem., (B 108)
doi: 10.1021/jp030532c
Artikel, Bibliographie

Vegt, N. F. A. van der ; 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)
doi: 10.1002/cphc.200300918
Artikel, Bibliographie

Geerke, D. P. ; Oostenbrink, C. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/jp035034i
Artikel, Bibliographie

Trzesniak, D. ; Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

Hermsen, G. F. ; Wessling, M. ; Vegt, N. F. A. van der (2004)
Polymer Intrusion into Narrow Pores at the Interface between a Poor Solvent and Adsorbing and Non-Adsorbing Surfaces.
In: Polymer, 45 (9)
doi: 10.1016/j.polymer.2004.02.063
Artikel, Bibliographie

Barsema, J. N. ; Kleinstra, S. D. ; Balster, J. H. ; Vegt, N. F. A. van der ; Koops, G. H. ; Wessling, M. (2004)
Intermediate polymer to carbon gas separation membranes based on Matrimid PI.
In: J. Membrane Sci., (238)
doi: 10.1016/j.memsci.2004.03.024
Artikel, Bibliographie

Sterescu, D. M. ; Bolhuis-Versteeg, L. ; Vegt, N. F. A. van der ; Stamatialis, D. F. ; Wessling, M. (2004)
Novel gas separation membranes containing covalently bonded fullerenes.
In: Macromol. Rapid Commun., (25)
doi: 10.1002/marc.200400296
Artikel, Bibliographie

Vegt, N. F. A. van der
Hrsg.: Pinnau, I. ; Freeman, B. D. (2004)
New perspectives on gas sorption in solution-diffusion membranes, in Advanced Materials for Membrane Separations – Chapter 3.
In: ACS Symposium Series 876
Buchkapitel, Bibliographie

Vegt, N. F. A. van der ; 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)
doi: 10.1002/cphc.200300918
Artikel, Bibliographie

Barsema, J. N. ; Kapantaidakis, G. C. ; Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

Hermsen, G. F. ; Vegt, N. F. A. van der ; Wessling, M. (2003)
Monte Carlo Calculations of Polymer Adsorption at the Entrance of Cylindrical Pores in Flat Adsorbing Surfaces.
In: Soft Materials, 1 (3)
doi: 10.1081/SMTS-120026595
Artikel, Bibliographie

Metz, S. J. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/jp035640d
Artikel, Bibliographie

Metz, S. J. ; Vegt, N. F. A. van der ; 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)
doi: 10.1021/jp035640d
Artikel, Bibliographie

Barsema, J. N. ; Balster, J. ; Jordan, V. ; Vegt, N. F. A. van der ; Wessling, M. (2003)
Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters.
In: Journal of Membrane Science, 219 (1-2)
doi: 10.1016/S0376-7388(03)00176-5
Artikel, Bibliographie

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)
doi: 10.1016/S0376-7388(03)00071-1
Artikel, Bibliographie

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

Wilhelm, F. G. ; Pünt, I. ; Vegt, N. F. A. van der ; Strathmann, H. ; Wessling, M. (2002)
Asymmetric bipolar membranes in acid-base electrodialysis.
In: Ind. Eng. Chem. Res., (41)
doi: 10.1021/ie010524n
Artikel, Bibliographie

Krause, B. ; Diekmann, K. ; Vegt, N. F. A. van der ; Wessling, M. (2002)
Open nanoporous morphologies from polymeric blends by carbon dioxide foaming.
In: Macromolecules, 35 (5)
doi: 10.1021/ma011672s
Artikel, Bibliographie

Wilhelm, F. G. ; Vegt, N. F. A. van der ; Strathmann, H. ; Wessling, M. (2002)
Comparison of bipolar membranes by means of chronopotentiometry.
In: J. Membrane Sci., (199)
doi: 10.1016/S0376-7388(01)00696-2
Artikel, Bibliographie

Wilhelm, F. G. ; Pünt, I. G. M. ; Vegt, N. F. A. van der ; 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)
doi: 10.1016/S0376-7388(01)00695-0
Artikel, Bibliographie

Krause, B. ; Vegt, N. F. A. van der ; Wessling, M. (2002)
New ways to produce porous polymeric membranes by carbon dioxide foaming.
In: Desalination, (144)
doi: 10.1016/S0011-9164(01)00280-1
Artikel, Bibliographie

Vegt, N. F. A. van der (2002)
A molecular dynamics simulation study of solvation thermodynamical quantities of gases in polymeric solvents.
In: J. Membrane Sci., (205)
doi: 10.1016/S0376-7388(02)00071-6
Artikel, Bibliographie

Barsema, J. N. ; Vegt, N. F. A. van der ; Koops, G. H. ; Wessling, M. (2002)
Carbon molecular sieve membranes prepared from porous fiber precursor.
In: J. Membrane Sci., (205)
doi: 10.1016/S0376-7388(02)00117-5
Artikel, Bibliographie

Hermsen, G. F. ; Geeter, B. A. de ; Vegt, N. F. A. van der ; Wessling, M. (2002)
Monte Carlo Simulation of Partially Confined Flexible Polymers.
In: Macromolecules, 35 (13)
doi: 10.1021/ma020176g
Artikel, Bibliographie

Krause, B. ; Kloth, M. ; Vegt, N. F. A. van der ; Wessling, M. (2002)
Porous Monofilaments by Continuous Solid-State Foaming.
In: Industrial & Engineering Chemistry Research, 41 (5)
doi: 10.1021/ie010655o
Artikel, Bibliographie

Wilhelm, F. G. ; Pünt, I. ; Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

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

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

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

Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

Vegt, N. F. A. van der (2001)
Molecular dissolution processes in rubbery and glassy polymeric Solvents: A molecular dynamics simulation study.
Konferenzveröffentlichung, Bibliographie

Krause, B. ; Sijbesma, H. J. P. ; Münüklü, P. ; Vegt, N. F. A. van der ; Wessling, M. (2001)
Bicontinuous Nanoporous Polymers by Carbon Dioxide Foaming.
In: Macromolecules, 34 (25)
doi: 10.1021/ma010854j
Artikel, Bibliographie

Krause, B. ; Mettinkhof, R. ; Vegt, N. F. A. van der ; Wessling, M. (2001)
Microcellular Foaming of Amorphous High-TgPolymers Using Carbon Dioxide.
In: Macromolecules, 34 (4)
doi: 10.1021/ma001291z
Artikel, Bibliographie

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

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

Wilhelm, F. G. ; Vegt, N. F. A. van der ; Wessling, M. ; Strathmann, H.
Hrsg.: Kemperman, Ed. A. J. B. (2000)
Bipolar membrane preparation.
In: Handbook on Bipolar Membrane Technology, Chapter 4
Buchkapitel, Bibliographie

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

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

Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

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

Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie

Vegt, N. F. A. van der ; 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)
Artikel, Bibliographie