All Stories

  1. Mutual Exclusion of Urea and Trimethylamine N -Oxide from Amino Acids in Mixed Solvent Environment

    Article • The Journal of Physical Chemistry Letters, February 2015, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  2. On the urea induced hydrophobic collapse of a water soluble polymer

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Nico F.A. van der Vegt

  3. Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

    Article • The Journal of Chemical Physics, December 2014, American Institute of Physics

    Nico F.A. van der Vegt

  4. Peptide Backbone Effect on Hydration Free Energies of Amino Acid Side Chains

    Article • The Journal of Physical Chemistry B, November 2014, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  5. Direct Osmolyte–Macromolecule Interactions Confer Entropic Stability to Folded States

    Article • The Journal of Physical Chemistry B, July 2014, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  6. Molecular Simulation Study on Hofmeister Cations and the Aqueous Solubility of Benzene

    Article • The Journal of Physical Chemistry B, May 2014, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  7. How does low-molecular-weight polystyrene dissolve: osmotic swelling vs. surface dissolution

    Article • Soft Matter, January 2014, Royal Society of Chemistry

    Dr Valentina Marcon, Nico F.A. van der Vegt

  8. Representability and Transferability of Kirkwood–Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems

    Article • Journal of Chemical Theory and Computation, December 2013, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  9. Interfacial Entropy of Water on Rigid Hydrophobic Surfaces

    Article • Langmuir, August 2013, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  10. Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces

    Article • The Journal of Physical Chemistry C, April 2013, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  11. Convergence of Sampling Kirkwood–Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations

    Article • Journal of Chemical Theory and Computation, March 2013, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  12. Grand challenges in quantum-classical modeling of molecule-surface interactions

    Article • Journal of Computational Chemistry, February 2013, Wiley

    Nico F.A. van der Vegt

  13. What Is the Contact Angle of Water on Graphene?

    Article • Langmuir, January 2013, American Chemical Society (ACS)

    Dr Valentina Marcon, Nico F.A. van der Vegt

  14. Initial Electrospreading of Aqueous Electrolyte Drops

    Article • Physical Review Letters, January 2013, American Physical Society (APS)

    Nico F.A. van der Vegt

  15. Systematic coarse-graining methods for soft matter simulations – a review

    Article • Soft Matter, January 2013, Royal Society of Chemistry

    Nico F.A. van der Vegt

  16. Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush

    Article • Faraday Discussions, January 2013, Royal Society of Chemistry

    Nico F.A. van der Vegt

  17. Chemically transferable coarse-grained potentials from conditional reversible work calculations

    Article • The Journal of Chemical Physics, October 2012, American Institute of Physics

    Nico F.A. van der Vegt

  18. Preferential Solvation of Triglycine in Aqueous Urea: An Open Boundary Simulation Approach

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  19. Enthalpy–Entropy of Cation Association with the Acetate Anion in Water

    Article • Journal of Chemical Theory and Computation, October 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  20. Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability

    Article • The Journal of Physical Chemistry C, September 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  21. How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene

    Article • ChemPhysChem, June 2012, Wiley

    Nico F.A. van der Vegt

  22. Kirkwood–Buff Coarse-Grained Force Fields for Aqueous Solutions

    Article • Journal of Chemical Theory and Computation, May 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  23. A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions

    Article • Macromolecules, March 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  24. Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation

    Article • Journal of Chemical Theory and Computation, February 2012, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  25. Thermodynamic transferability of coarse-grained potentials for polymer–additive systems

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Nico F.A. van der Vegt

  26. Hierarchical modelling of polystyrene surfaces

    Article • Soft Matter, January 2012, Royal Society of Chemistry

    Dr Valentina Marcon, Nico F.A. van der Vegt

  27. Molecular Modelling of Oxygen and Carbon Dioxide Permeation in Glassy Polymer Membranes

    Article • Procedia Engineering, January 2012, Elsevier

    Nico F.A. van der Vegt

  28. Hofmeister Ion Interactions with Model Amide Compounds

    Article • The Journal of Physical Chemistry B, November 2011, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  29. Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions

    Article • Journal of Chemical Theory and Computation, June 2011, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  30. MICROSCOPIC MECHANISM OF THE GIANT ELECTRORHEOLOGICAL EFFECT

    Article • May 2011, World Scientific Pub Co Pte Lt

    Nico F.A. van der Vegt

  31. Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions

    Article • The Journal of Physical Chemistry B, April 2011, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  32. MICROSCOPIC MECHANISM OF THE GIANT ELECTRORHEOLOGICAL EFFECT

    Article • International Journal of Modern Physics B, March 2011, World Scientific Pub Co Pte Lt

    Nico F.A. van der Vegt

  33. Multiscale modeling of soft matter: scaling of dynamics

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Nico F.A. van der Vegt

  34. Conditional reversible work method for molecular coarse graining applications

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Valentina Marcon, Nico F.A. van der Vegt

  35. Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Nico F.A. van der Vegt

  36. Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes

    Article • January 2011, Springer Science + Business Media

    Nico F.A. van der Vegt

  37. Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides

    Article • Macromolecules, September 2010, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  38. Transferability of Nonbonded Interaction Potentials for Coarse-Grained Simulations: Benzene in Water

    Article • Journal of Chemical Theory and Computation, August 2010, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  39. Giant Electrorheological Effect: A Microscopic Mechanism

    Article • Physical Review Letters, July 2010, American Physical Society (APS)

    Nico F.A. van der Vegt

  40. Carbon Dioxide Solubility in Three Fluorinated Polyimides Studied by Molecular Dynamics Simulations

    Article • Macromolecules, March 2010, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  41. Basis of Solubility versus T C Correlations in Polymeric Gas Separation Membranes

    Article • Macromolecules, February 2010, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  42. Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

    Article • Macromolecules, October 2009, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  43. Cation specific binding with protein surface charges

    Article • Proceedings of the National Academy of Sciences, August 2009, Proceedings of the National Academy of Sciences

    Nico F.A. van der Vegt

  44. Atomistic models of three fluorinated polyimides in the amorphous state

    Article • Journal of Polymer Science Part B Polymer Physics, May 2009, Wiley

    Nico F.A. van der Vegt

  45. Interaction of Water with N,N′−1,2-Ethanediyl-bis(6-hydroxy-hexanamide) Crystals: A Simulation Study

    Article • The Journal of Physical Chemistry B, January 2009, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  46. Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multiscale Simulation

    Article • Macromolecules, January 2009, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  47. Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Nico F.A. van der Vegt

  48. Self-assembling dipeptides: including solvent degrees of freedom in a coarse-grained model

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Nico F.A. van der Vegt

  49. Hierarchical modeling of polymer permeation

    Article • Soft Matter, January 2009, Royal Society of Chemistry

    Nico F.A. van der Vegt

  50. Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol A−Polycarbonate over a Broad Temperature Range

    Article • Macromolecules, October 2008, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  51. Competing Adsorption between Hydrated Peptides and Water onto Metal Surfaces: From Electronic to Conformational Properties

    Article • Journal of the American Chemical Society, October 2008, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  52. Structure-Based Coarse- and Fine-Graining in Soft Matter Simulations

    Article • September 2008, Taylor & Francis

    Nico F.A. van der Vegt

  53. Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene

    Article • Macromolecular Theory and Simulations, September 2008, Wiley

    Nico F.A. van der Vegt

  54. Modeling Solubilities of Additives in Polymer Microstructures: Single-Step Perturbation Method Based on a Soft-Cavity Reference State

    Article • Macromolecules, July 2008, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  55. Equilibration and Deformation of Amorphous Polystyrene: Scale-jumping Simulational Approach

    Article • Macromolecular Theory and Simulations, May 2008, Wiley

    Nico F.A. van der Vegt

  56. Fast-Growth Thermodynamic Integration:  Calculating Excess Chemical Potentials of Additive Molecules in Polymer Microstructures

    Article • Macromolecules, March 2008, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  57. Solvent-averaged potentials for alkali-, earth alkali-, and alkylammonium halide aqueous solutions

    Article • The Journal of Chemical Physics, December 2007, American Institute of Physics

    Nico F.A. van der Vegt

  58. Comparison Between Coarse-Graining Models for Polymer Systems: Two Mapping Schemes for Polystyrene

    Article • Macromolecular Chemistry and Physics, October 2007, Wiley

    Nico F.A. van der Vegt

  59. Ethylbenzene Diffusion in Polystyrene:  United Atom Atomistic/Coarse Grained Simulations and Experiments

    Article • Macromolecules, September 2007, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  60. Solvent Reorganization Contributions in Solute Transfer Thermodynamics:  Inferences from the Solvent Equation of State

    Article • The Journal of Physical Chemistry B, July 2007, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  61. Analysis ofneo-pentane–urea pair potentials of mean force in aqueous urea

    Article • Molecular Physics, January 2007, Taylor & Francis

    Nico F.A. van der Vegt

  62. Molecular Thermodynamics of Methane Solvation in tert -Butanol−Water Mixtures

    Article • Journal of Chemical Theory and Computation, January 2007, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  63. Hydration Thermodynamic Properties of Amino Acid Analogues:  A Systematic Comparison of Biomolecular Force Fields and Water Models

    Article • The Journal of Physical Chemistry B, September 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  64. Hierarchical Modeling of Polystyrene: From Atomistic to Coarse-Grained Simulations

    Article • Macromolecules, September 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  65. Enthalpy−Entropy Compensation in the Effects of Urea on Hydrophobic Interactions

    Article • The Journal of Physical Chemistry B, July 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  66. Biomolekulare Modellierung: Ziele, Probleme, Perspektiven

    Article • Angewandte Chemie, June 2006, Wiley

    Nico F.A. van der Vegt

  67. Biomolecular Modeling: Goals, Problems, Perspectives

    Article • Angewandte Chemie, June 2006, Wiley

    Nico F.A. van der Vegt

  68. Confusing Cause and Effect:  Energy−Entropy Compensation in the Preferential Solvation of a Nonpolar Solute in Dimethyl Sulfoxide/Water Mixtures

    Article • The Journal of Physical Chemistry B, June 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  69. Osmotic coefficients of atomistic NaCl (aq) force fields

    Article • The Journal of Chemical Physics, April 2006, American Institute of Physics

    Nico F.A. van der Vegt

  70. Modeling Multibody Effects in Ionic Solutions with a Concentration Dependent Dielectric Permittivity

    Article • Physical Review Letters, April 2006, American Physical Society (APS)

    Nico F.A. van der Vegt

  71. Does Urea Denature Hydrophobic Interactions?

    Article • Journal of the American Chemical Society, April 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  72. Modeling of Molecular Packing and Conformation in Oligofluorenes

    Article • The Journal of Physical Chemistry B, March 2006, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  73. Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

    Article • Soft Matter, January 2006, Royal Society of Chemistry

    Nico F.A. van der Vegt

  74. Dual-Scale Modeling of Benzene Adsorption onto Ni(111) and Au(111) Surfaces in Explicit Water

    Article • ChemPhysChem, September 2005, Wiley

    Nico F.A. van der Vegt

  75. Bisphenol A Polycarbonate:  Entanglement Analysis from Coarse-Grained MD Simulations

    Article • Macromolecules, September 2005, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  76. From Hydrophobic to Hydrophilic Solvation:  An Application to Hydration of Benzene

    Article • Journal of Chemical Theory and Computation, July 2005, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  77. Energy-Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures

    Article • ChemPhysChem, June 2005, Wiley

    Nico F.A. van der Vegt

  78. Validation of the 53A6 GROMOS force field

    Article • European Biophysics Journal, April 2005, Springer Science + Business Media

    Thereza A. Soares, Nico F.A. van der Vegt

  79. A new force field for atomistic simulations of aqueous tertiary butanol solutions

    Article • The Journal of Chemical Physics, March 2005, American Institute of Physics

    Nico F.A. van der Vegt

  80. Ag-Functionalized Carbon Molecular-Sieve Membranes Based on Polyelectrolyte/Polyimide Blend Precursors

    Article • Advanced Functional Materials, January 2005, Wiley

    Nico F.A. van der Vegt

  81. Novel Gas Separation Membranes Containing Covalently Bonded Fullerenes

    Article • Macromolecular Rapid Communications, September 2004, Wiley

    Professor Dimitrios Stamatialis, Nico F.A. van der Vegt

  82. Polymer intrusion into narrow pores at the interface between a poor solvent and adsorbing and non-adsorbing surfaces

    Article • Polymer, April 2004, Elsevier

    Nico F.A. van der Vegt

  83. Energy–Entropy Compensation in the Transfer of Nonpolar Solutes from Water to Cosolvent/Water Mixtures

    Article • ChemPhysChem, January 2004, Wiley

    Nico F.A. van der Vegt

  84. Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Nico F.A. van der Vegt

  85. An Effective Force Field for Molecular Dynamics Simulations of Dimethyl Sulfoxide and Dimethyl Sulfoxide−Water Mixtures

    Article • The Journal of Physical Chemistry B, January 2004, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  86. Entropic Contributions in Cosolvent Binding to Hydrophobic Solutes in Water

    Article • The Journal of Physical Chemistry B, January 2004, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  87. Monte Carlo Calculations of Polymer Adsorption at the Entrance of Cylindrical Pores in Flat Adsorbing Surfaces

    Article • Soft Materials, December 2003, Taylor & Francis

    Nico F.A. van der Vegt

  88. Thermodynamics of Water Vapor Sorption in Poly(ethylene oxide) Poly(butylene terephthalate) Block Copolymers

    Article • The Journal of Physical Chemistry B, December 2003, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  89. Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters

    Article • Journal of Membrane Science, July 2003, Elsevier

    Nico F.A. van der Vegt

  90. New ways to produce porous polymeric membranes by carbon dioxide foaming

    Article • Desalination, September 2002, Elsevier

    Nico F.A. van der Vegt

  91. Monte Carlo simulations of polymer conformations at the bulk/membrane interface

    Article • Desalination, September 2002, Elsevier

    Nico F.A. van der Vegt

  92. Ultralow-k Dielectrics Made by Supercritical Foaming of Thin Polymer Films

    Article • Advanced Materials, August 2002, Wiley

    Nico F.A. van der Vegt

  93. A molecular dynamics simulation study of solvation thermodynamical quantities of gases in polymeric solvents

    Article • Journal of Membrane Science, August 2002, Elsevier

    Nico F.A. van der Vegt

  94. Monte Carlo Simulation of Partially Confined Flexible Polymers

    Article • Macromolecules, June 2002, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  95. Comparison of bipolar membranes by means of chronopotentiometry

    Article • Journal of Membrane Science, April 2002, Elsevier

    Nico F.A. van der Vegt

  96. Cation permeable membranes from blends of sulfonated poly(ether ether ketone) and poly(ether sulfone)

    Article • Journal of Membrane Science, April 2002, Elsevier

    Nico F.A. van der Vegt

  97. Porous Monofilaments by Continuous Solid-State Foaming

    Article • Industrial & Engineering Chemistry Research, March 2002, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  98. Asymmetric Bipolar Membranes in Acid−Base Electrodialysis

    Article • Industrial & Engineering Chemistry Research, February 2002, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  99. Open Nanoporous Morphologies from Polymeric Blends by Carbon Dioxide Foaming

    Article • Macromolecules, February 2002, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  100. Orientation of liquid crystal monolayers on polyimide alignment layers: A molecular dynamics simulation study

    Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

    Nico F.A. van der Vegt

  101. Bicontinuous Nanoporous Polymers by Carbon Dioxide Foaming

    Article • Macromolecules, December 2001, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  102. Novel open-cellular polysulfone morphologies produced with trace concentrations of solvents as pore opener

    Article • Journal of Membrane Science, June 2001, Elsevier

    Nico F.A. van der Vegt

  103. Chronopotentiometry for the advanced current–voltage characterisation of bipolar membranes

    Article • Journal of Electroanalytical Chemistry, April 2001, Elsevier

    Nico F.A. van der Vegt

  104. Microcellular Foaming of Amorphous High-TgPolymers Using Carbon Dioxide

    Article • Macromolecules, February 2001, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  105. Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations

    Article • The Journal of Chemical Physics, October 2000, American Institute of Physics

    Nico F.A. van der Vegt

  106. Temperature Dependence of Gas Transport in Polymer Melts:  Molecular Dynamics Simulations of CO 2 in Polyethylene

    Article • Macromolecules, April 2000, American Chemical Society (ACS)

    Nico F.A. van der Vegt

  107. Unidirectional diffusion of methane in AlPO4-5

    Article • The Journal of Chemical Physics, June 1999, American Institute of Physics

    Nico F.A. van der Vegt

  108. The sorption induced glass transition in amorphous glassy polymers

    Article • The Journal of Chemical Physics, June 1999, American Institute of Physics

    Nico F.A. van der Vegt

  109. Efficient sampling of solvent free energies in polymers

    Article • The Journal of Chemical Physics, November 1998, American Institute of Physics

    Nico F.A. van der Vegt

  110. A nonequilibrium simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers

    Article • The Journal of Chemical Physics, June 1998, American Institute of Physics

    Nico F.A. van der Vegt

  111. Free energy calculations of small molecules in dense amorphous polymers. Effect of the initial guess configuration in molecular dynamics studies

    Article • The Journal of Chemical Physics, November 1996, American Institute of Physics

    Nico F.A. van der Vegt

  112. Novel thin film polymer foaming technique for low and ultra low-k dielectrics

    Article • Institute of Electrical & Electronics Engineers (IEEE)

    Nico F.A. van der Vegt