Publications

2023

182 Y. Zhao, S. Bharadwaj, R. L. Myers, H. I. Okur, P. T. Bui, M. Cao, L. K. Welsh, T. Yang, P. S. Cremer, N.F.A. van der Vegt
Solvation Behavior of Elastin-like Polypeptides in Divalent Metal Salt Solutions
J. Phys. Chem. Lett. 2023, 14, 45, 10113–10118 DOI
181 V. Mandalaparthy, M. Tripathy, N.F.A. van der Vegt
Anions and Cations Affect Amino Acid Dissociation Equilibria via Distinct Mechanism
J. Phys. Chem. Lett. 2023, 14, 41, 9250–9256 DOI
180 M. Tripathy, V. Klippenstein, N. F. A. van der Vegt
Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures.
J. Chem. Phys. 159 (9), 094904 (2023) DOI
179 V. Klippenstein, N. F. A. van der Vegt
Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics
J. Chem. Theory Comput. 2023, 19, 4, 1099–1110 DOI
178 M. P. Bernhardt, M. Hanke, N. F. A. van der Vegt
Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA
J. Chem. Theory Comput. 2023, 19, 2, 580–595 DOI

2022

177 A. Folberth, N. F. A. van der Vegt
A unique piezolyte mechanism of TMAO: Hydrophobic interactions under extreme pressure conditions
J. Chem. Phys. 157, 201101 (2022)
DOI
176 A. Folberth, N. F. A. van der Vegt
Influence of TMAO and Pressure on the Folding Equilibrium of TrpCage
J. Phys. Chem. B 2022, 126, 42, 8374-8380 DOI
175 P. Ganguly, D. Bubák, J. Polák, P. Fagan, M. Dračínský, N. F. A. van der Vegt, J. Heyda, J. Shea
Cosolvent Exclusion Drives Protein Stability in Trimethylamine N-Oxide and Betaine Solutions
J. Phys. Chem. Lett. 2022, 13, 34, 7980-7986 DOI
174 V. Klippenstein, N. F. A. van der Vegt
Cross-Correlation Corrected Friction in Generalized Langevin Models: Application to the continuous Asakura-Oosawa Model
J. Chem. Phys. 157, 044103 (2022) DOI
173 A. Folberth, N. F. A. van der Vegt
Temperature Induced Change of TMAO Effects On Hydrophobic Hydration
J. Chem. Phys. 156, 184501 (2022)
DOI
172 M. P. Bernhardt, Y. Nagata, N. F. A. van der Vegt
Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion–Water Pair Potentials Based on Ab Initio Molecular Dynamics Data
J. Phys. Chem. Lett. 2022, 13, 16, 3712–3717 DOI
171 M. Tripathy, S. Bharadwaj, N. F. A. van der Vegt
Solvation Shell Thermodynamics of Extended Hydrophobic Solutes in Mixed Solvents
J. Chem. Phys. 156, 164901 (2022) DOI
170 Y. Zhao, S. Bharadwaj, N. F. A. van der Vegt
Nonadditive ion effects on the coil-globule equilibrium of PNIPAM: A computer simulation study
Phys. Chem. Chem. Phys., 2022, 24, 10346-10355 DOI
169 S. Bharadwaj, B. J. Niebuur, K. Nothdurft, W. Richtering, N. F. A. van der Vegt, C. M. Papadakis
Cononsolvency of thermoresponsive polymers: where we are now and where we are going
Soft Matter, 2022, 18, 2884-2909 DOI
168 A. Folberth, S. Bharadwaj, N. F. A. van der Vegt
Small-to-large length scale transition of TMAO interaction with hydrophobic solutes
Phys. Chem. Chem. Phys., 2022, 24, 2080-2087 DOI

2021

167 S. Bharadwaj, N.F.A. van der Vegt
Direct calculation of entropic components in cohesive interaction free energies
J. Phys. Chem. B 2021, 125, 39, 11026-11035
DOI
166
V. Klippenstein, N. F. A. van der Vegt
Cross-correlation corrected friction in (generalized) Langevin models
J. Chem. Phys. 154, 191102 (2021) DOI
165 V. Klippenstein, M. Tripathy, G. Jung, F. Schmid, N. F. A. van der Vegt
Introducing Memory in Coarse-Grained Molecular Simulations
J. Phys. Chem. B 125, 19, 4931–4954 (2021) DOI
164 N. F. A. van der Vegt
Length-Scale Effects in Hydrophobic Polymer Collapse Transitions
J. Phys. Chem. B (2021) DOI
163 S. Bharadwaj, D. Nayar, C. Dalgicdir, N. F. A. van der Vegt
An interplay of excluded-volume and polymer–(co)solvent attractive interactions regulates polymer collapse in mixed solvents
J. Chem. Phys. 154(13):134903 (2021) DOI
162 M. Bernhardt, M. Hanke, Nico F. A. van der Vegt
Iterative integral equation methods for structural coarse-graining
J. Chem. Phys. 154, 084118 (2021) DOI
161 S. Kloth, M. Bernhardt, N.F.A. van der Vegt, M. Vogel
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics
Journal of Physics: Condensed Matter (2021) DOI
160 E.E. Bruce, Pho T Bui, Mengrui Cao, Paul S Cremer, N.F.A. van der Vegt
Contact Ion Pairs in the Bulk Affect Anion Interactions with Poly(N-isopropylacrylamide)
J. Chem. Phys. B 125, 680-688 (2021) DOI

2020

159 S. Bharadwaj, D. Nayar, C. Dalgicdir, N.F.A. van der Vegt
A cosolvent surfactant mechanism affects polymer collapse in miscible good solvents
Communications Chemistry Vol. 3,165 (2020) DOI
158 E.E. Bruce, H.I. Okur, S. Stegmaier, C.I. Drexler, B.A. Rogers, N.F.A. van der Vegt, S. Roke, P. S. Cremer
Molecular Mechanism for the Interactions of Hofmeister Cations with Macromolecules in Aqueous Solution
J. Am. Chem. Soc. 142, 45 19094–19100 (2020) DOI
157 P. Ganguly, J. Polák, N.F.A. van der Vegt, J. Heyda, J.E. Shea
Protein Stability in TMAO and Mixed Urea−TMAO Solutions
J. Phys. Chem. B, 124, 6181−6197 (2020) DOI
156 M. Tripathy, S. Bharadwaj, S.J. Barnabas, N.F.A. van der Vegt
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method
Nanomaterials , 10(8), 1460 (2020) DOI
155 A. Folberth, J. Polák, J. Heyda, N.F.A. van der Vegt
Pressure, Peptides, and a Piezolyte: Structural Analysis of the Effects of Pressure and Trimethylamine-N-oxide on the Peptide Solvation Shell
J. Phys. Chem. B, 124, 6508–6519 (2020) DOI
154 M.P. Bernhardt, M. Dallavalle, N.F.A. van der Vegt
Application of the 2PT Model to Understanding Entropy Change in Molecular Coarse-Graining
Soft Materials (2020) DOI

2019

153 E.E. Bruce, N.F.A. van der Vegt
Molecular Scale Solvation in Complex Solutions
J. Am. Chem. Soc. 141, 12948-12956 (2019) DOI
JACS Perspective
152 D. Rosenberger, N.F.A. van der Vegt
Relative Entropy Indicates an Ideal Concentration for Structure-Based Coarse Graining of Binary Mixtures
Phys. Rev. E 99, 053308 (2019) DOI
151 S. Bharadwaj, N.F.A. van der Vegt
Does Preferential Adsorption Drive Cononsolvency?
Macromolecules 52, 4131-4138 (2019) DOI
150 D. Rosenberger, T. Sanyal, M. S. Shell, N.F.A. van der Vegt
Transferability of Local Density-Assisted Implicit Solvation Models for Homogeneous Fluid Mixtures
J. Chem. Theory Comput. 15, 2881-2895 (2019) DOI
149 C. Dalgicdir, N.F.A. van der Vegt
Improved Temperature Behavior of PNIPAM in Water with a Modified OPLS Model
J. Phys. Chem. B 123, 3875-3883 (2019) DOI
148 E.E. Bruce, P.T. Bui, B.A. Rogers, P.S. Cremer, N.F.A. van der Vegt
Nonadditive Ion Effects Drive Both Collapse and Swelling of Thermoresponsive Polymers in Water
J. Am. Chem. Soc. 141, 6609-6616 (2019) DOI
147 G. Deichmann, N.F.A. van der Vegt
Conditional Reversible Work Coarse-Grained Models with Explicit Electrostatics—An Application to Butylmethylimidazolium Ionic Liquids
J. Chem. Theory Comput. 15, 1187-1198 (2019) DOI
146 G. Deichmann, M. Dallavalle, D. Rosenberger, N.F.A. van der Vegt
Phase Equilibria Modeling with Systematically Coarse-Grained Models—A Comparative Study on State Point Transferability
J. Phys. Chem. B 123, 504-515 (2019) DOI
145 T. Pfeiffer, A. De Nicola, C. Montis, F. Carlà, N.F.A. van der Vegt, D. Berti,
G. Milano

Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces
J. Phys. Chem. Lett. 10, 129-137 (2019) DOI

2018

144 G. Deichmann, N.F.A. van der Vegt
Bottom-up approach to represent dynamic properties in coarse-grained molecular simulations
J. Chem. Phys. 149, 244114 (2018) DOI
143 I.M. Ilie, D. Nayar, W.K. den Otter, N.F.A. van der Vegt, W.J. Briels
Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations
J. Chem. Theory Comput. 14, 3298-3310 (2018) DOI
141 E.E. Bruce, N.F.A. van der Vegt
Does an Electronic Continuum Correction Improve Effective Short-Range Ion-Ion Interactions in Aqueous Solution?
J. Chem. Phys. 148, 222816 (2018) DOI
141 D. Nayar, N.F.A. van der Vegt
Cosolvent Effects on Polymer Hydration Drive Hydrophobic Collapse
J. Phys. Chem. B. 122, 3587-3595 (2018) DOI
140 D. Rosenberger, N.F.A. van der Vegt
Addressing the temperature transferability of structure based coarse graining models
Phys. Chem. Chem. Phys. 20, 6617-6628 (2018) DOI
139 J. Milzetti, D. Nayar, N.F.A. van der Vegt
Convergence of Kirkwood–Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations
J. Phys. Chem. B. 122, 5515-5526 (2018) DOI
138 P. Ganguly, P. Boserman, N.F.A. van der Vegt, J.-E. Shea
Trimethylamine N-oxide Counteracts Urea Denaturation by Inhibiting Protein-Urea Preferential Interaction
J. Am. Chem. Soc. 140, 483-492 (2018) DOI

2017

137 G. Deichmann, N.F.A. van der Vegt
Conditional Reversible Work Coarse-Grained Models of Molecular Liquids with Coulomb Electrostatics – A Proof of Concept Study on Weakly Polar Organic Molecules
J. Chem. Theory Comput. 6158–6166 (2017) DOI PDF (opens in new tab)
136 N.F.A. van der Vegt, D. Nayar
The Hydrophobic Effect and the Role of Cosolvents
J. Phys. Chem. B. 121, 9986-9998 (2017) DOI
Feature Article (ACS Editors' Choice)
135 M. Dallavalle, N.F.A. van der Vegt
Evaluation of Mapping Schemes for Systematic Coarse Graining of Higher Alkanes
Phys. Chem. Chem. Phys. 19, 23034-23042 (2017) DOI
134 C. Dalgicdir, F. Rodríguez-Ropero, N.F.A. van der Vegt
Computational Calorimetry of PNIPAM Cononsolvency in Water/Methanol Mixtures
J. Phys. Chem. B. 121, 7741–7748 (2017) DOI
Correction:J. Phys. Chem. B. 123, 955 (2019) DOI
133 D. Nayar, A. Folberth, N.F.A. van der Vegt
Molecular Origin of Urea Driven Hydrophobic Polymer Collapse and Unfolding Depending on Side Chain Chemistry
Phys. Chem. Chem. Phys.19, 18156-18161 (2017) DOI
132 N.F.A. van der Vegt, F. Rodríguez-Ropero
Comment on “Relating Side Chain Organization of PNIPAm with its Conformation in Aqueous Methanol” by D. Mukherji, M. Wagner, M. D. Watson, S. Winzen, T. E. de Oliveira, C. M. Marques and K. Kremer, Soft Matter, 2016, 12, 7995
Soft Matter. 13, 2289-2291 (2017) DOI

2016

131 D. Rosenberger, M. Hanke, N.F.A. van der Vegt
Comparison of Iterative Inverse Coarse-Graining Methods
Eur. Phys. J. Spec. Top. 225, 1323-1345 (2016) DOI
130 R. Zhang, N.F.A. van der Vegt
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model
Macromolecules. 49, 7571-7580 (2016) DOI
129 K. Rane, N.F.A. van der Vegt
Using Grand Canonical Monte Carlo Simulations to Understand the Role of Interfacial Fluctuations on Solvation at the Water–Vapor Interface
J. Phys. Chem. B. 120, 9697-9707 (2016) DOI
128 F. Rodríguez-Ropero, P. Rötzscher, N.F.A. van der Vegt
Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer
J. Phys. Chem. B. 120, 8757-8767 (2016) DOI
Correction: J. Phys. Chem. B. 121, 1455 (2017) DOI
127 P. Ganguly, N.F.A. van der Vegt, J.-E. Shea
Hydrophobic Association in Mixed Urea-TMAO Solutions
J. Phys. Chem. Lett. 7, 3052-3059 (2016) DOI
126 F. Taherian, V. Marcon, E. Bonaccurso, N.F.A. van der Vegt
Vortex Formation in Coalescence of Droplets with a Reservoir Using Molecular Dynamics Simulation
J. Colloid Interface Sci. 479, 189-198 (2016) DOI
125 N.F.A. van der Vegt, K. Haldrup, S. Roke, J. Zheng, M. Lund, H.J. Bakker
Water-Mediated Ion Pairing: Occurrence and Relevance
Chem. Rev. 116, 7626-7641 (2016) DOI
124 K. Rane, N.F.A. van der Vegt
Understanding the Influence of Capillary Waves on Solvation at the Liquid-Vapor Interface
J. Chem. Phys. 144, 114111 (2016) DOI
123 F. Taherian, F. Leroy, L.-O. Heim, E. Bonaccurso, N.F.A. van der Vegt
Mechanism for Asymmetric Nanoscale Electrowetting of an Ionic Liquid on Graphene
Langmuir 32, 140-150 (2016) DOI

2015

122 F. Rodríguez-Ropero, T. Hajari, N.F.A. van der Vegt
Mechanism of Polymer Collapse in Miscible Good Solvents
J. Phys. Chem. B 119, 15780-15788 (2015) DOI
121 V.R. Ardham, G. Deichmann, N.F.A. van der Vegt, F. Leroy
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method
J. Chem. Phys. 143, 243135 (2015) DOI
120 M.A. Pérez-Maciá, D. Curcó, R. Bringué, M. Iborra, F. Rodríguez-Ropero, N.F.A. van der Vegt, C. Alemán
1-Butanol absorption in poly (styrene-divinylbenzene) ion exchange resins for catalysis
Soft Matter 11, 9144-9149 (2015) DOI
119 F. Taherian, F. Leroy, N.F.A. van der Vegt
Interfacial tension does not drive asymmetric nanoscale electrowetting on graphene
Langmuir 31, 4686-4695 (2015) DOI
118 T. Hajari, N.F.A. van der Vegt
Solvation thermodynamics of amino acid side chains on a short peptide backbone
J. Chem. Phys.142, 144502 (2015) DOI
117 F. Rodríguez-Ropero, N.F.A. van der Vegt
On the urea induced hydrophobic collapse of a water soluble polymer
Phys. Chem. Chem. Phys. 17, 8491-8498 (2015) DOI
116 P. Ganguly, T. Hajari, J.-E. Shea, N.F.A. van der Vegt
Mutual exclusion of urea and Trimethylamine N-Oxide from Amino Acids in mixed solvent environment
J. Phys. Chem. Lett. 6, 581-585 (2015) DOI
Correction: J. Phys. Chem. Lett. 6, 4728-4729 (2015) DOI

2014

115 G. Deichmann, V. Marcon, N.F.A. van der Vegt
Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method
J. Chem. Phys. 141, 224109 (2014) DOI
114 V. Marcon, N.F.A. van der Vegt
How does low-molecular-weight polystyrene dissolve: Osmotic swelling vs. surface dissolution
Soft Matter 10, 9059-9064 (2014) DOI
113 T. Hajari, N.F.A. van der Vegt
Peptide backbone effect on hydration free energies of amino acid side chains
J. Phys. Chem. B 118, 13162-13168 (2014) DOI
112 F. Rodríguez-Ropero, N.F.A. van der Vegt
Direct osmolyte-macromolecule interactions confer entropic stability to folded states
J. Phys. Chem. B 118, 7327-7334 (2014) DOI
111 P. Ganguly, T.Hajari, N.F.A. van der Vegt
Molecular Simulation Study on Hofmeister Cations and the Aqueous
Solubility of Benzene
J. Phys. Chem. B 118, 5331−5339 (2014) DOI

2013

110 P. Ganguly, N.F.A. van der Vegt
Representability and Transferability of Kirkwood-Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems
J. Chem. Theory Comput.9, 5247−5256 (2013) DOI
109 F. Taherian, F. Leroy, N.F.A. van der Vegt
Interfacial Entropy of Water on Rigid Hydrophobic Surfaces
Langmuir 29, 9807-9813 (2013) DOI
108 C.R. Herbers, C. Li, and N.F.A. van der Vegt
Grand Challenges in Quantum-Classical Modeling of Molecule–Surface Interactions
J Comput Chem. 34, 1177–1188 (2013) DOI
107 J.-W. Shen, C. Li, N.F.A. van der Vegt, C. Peter
Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces
J. Phys. Chem. C 117, 6904−6913 (2013) DOI
106 F. Taherian, V. Marcon, and N.F.A. van der Vegt, F. Leroy
What Is the Contact Angle of Water on Graphene?
Langmuir 29, 1457-1465, (2013) DOI
105 P. Ganguly, N.F.A. van der Vegt
Convergence of Sampling Kirkwood−Buff Integrals of Aqueous Solutions with Molecular Dynamics Simulations
J. Chem. Theory Comput. 9, 1347−1355 (2013)DOI
104 E. Brini, E.A. Algaer, P. Ganguly, C. Li, F. Rodrıguez-Ropero, N.F.A. van der Vegt
Systematic coarse-graining methods for soft matter simulations – a review
Soft Matter 9, 2108-2119 (2013) DOI
103 F. Rodriguez-Ropero, N.F.A. van der Vegt
Ionic specific effects on the structure, mechanics and interfacial softness of a polyelectrolyte brush
Faraday Discussion 160, 297–309 (2013) DOI
102 L. Chen, C. Li, N.F.A. van der Vegt, G.K. Auernhammer, E. Bonaccurso
Initial Electrospreading of Aqueous Electrolyte Drops
Phys. Rev. Lett. 110, 026103 (2013) DOI

2012

101 E. Brini, N.F.A. van der Vegt
Chemically transferable coarse-grained potentials from conditional reversible work calculations
J. Chem. Phys. 137, 154113 (2012) DOI
100 H. A. Karimi-Varzaneh, N.F.A. van der Vegt, F. Müller-Plathe, P. Carbone
How Good Are Coarse-Grained Polymer Models? A Comparison for Atactic Polystyrene
Chem. Phys. Chem. 13, 3428 – 3439 (2012) DOI
99 T. Hajari, P. Ganguly, N.F.A. van der Vegt
Enthalpy−Entropy of Cation Association with the Acetate Anion in Water
J. Chem. Theory. Comput. 8, 3804−3809 (2012) DOI
98 D. Mukherji, N.F.A. van der Vegt, K. Kremer
Preferential Solvation of Triglycine in Aqueous Urea: An OpenBoundary Simulation Approach
J. Chem. Theory. Comput. 8, 3536−3541 (2012) DOI
97 K. Johnston, C. R. Herbers, N.F.A. van der Vegt
Development of Classical Molecule−Surface Interaction PotentialsBased on Density Functional Theory Calculations: Investigation ofForce Field Representability
J. Phys. Chem. C. 116, 19781−19788 (2012) DOI
96 E. Brini, C. R. Herbers, G. Deichmann, N.F.A. van der Vegt
Thermodynamic transferability of coarse-grained potentials for polymer–additive systems
Phys. Chem. Chem. Phys. 14, 11896–11903 (2012) DOI
95 P.Ganguly, D. Mukherji, C. Junghans, N.F.A. van der Vegt
Kirkwood−Buff Coarse-Grained Force Fields for Aqueous Solutions
J. Chem. Theory. Comput. 8, 1802−1807 (2012) DOI
94 C. Li, J. Shen, C. Peters, N.F.A. van der Vegt
A Chemically Accurate Implicit-Solvent Coarse-Grained Model for Polystyrenesulfonate Solutions
Macromolecules 45, 2551-2561 (2012) DOI
93 V. Marcon, D. Fritz, N.F.A. van der Vegt
Hierarchical modelling of polystyrene surfaces.
Soft Matter 8, 5585-5594 (2012) DOI
92 D. Mukherji, N.F.A. van der Vegt, K. Kremer, L. Delle Site
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation
J. of Chem. Theory and Computation 8, 375-379 (2012) DOI
91 L. Delle Site, C. Holm, N.F.A. van der Vegt
Multiscale Approaches and Perspectives to Modeling Aqueous Electrolytes and Polyelectrolytes
Top. Curr. Chem. 307, 251-294 (2012) DOI

2011

90 E. Algaer, N.F.A. van der Vegt
Hofmeister Ion Interactions with Model Amide Compounds
J. Phys. Chem. B 115,13781-13787 (2011) DOI
89 D. Fritz, K. Koschke, V. A. Harmandaris, N.F.A. van der Vegt, K. Kremer
Multiscale modeling of soft matter: scaling of dynamics
Phys. Chem. Chem. Phys. 13, 10412–10420 (2011) DOI
88 E. Brini, V. Marcon, N.F.A. van der Vegt
Conditional reversible work method for molecular coarse graining applications
Phys. Chem. Chem. Phys. 13, 10468–10474 (2011) DOI
87 S. Chen, X. Huang, , W. Wen, P. Sheng, N.F.A. van der Vegt
Microscopic Mechanism of the Giant Electrorheological Effect
International Journal of Modern Physics B, 25, 7 897–903 (2011) DOI
86 P. Ganguly, P. Schravendijk, B. Hess, N.F.A. van der Vegt
Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions
J. Phys. Chem. B 115, 3734–3739 (2011) DOI
85 C. R. Herbers, K. Johnston, N.F.A. van der Vegt
Modelling molecule–surface interactions—an automated quantum-classical approach using a genetic algorithm
Phys. Chem. Chem. Phys. 13, 10577–10583 (2011) DOI
84 J.-W. Shen, C. Li, N.F.A. van der Vegt, C. Peter
Transferability of Coarse Grained Potentials: Implicit Solvent Models for Hydrated Ions
J. Chem. Theory Comput. 7, 1916–1927 (2011) DOI

2010

83 S. Chen, X. Huang, N.F.A. van der Vegt, W. Wen, P. Sheng
Giant Electrorheological Effect: A Microscopic Mechanism
Phys. Rev. Lett. 105, 046001 (2010) DOI
82 S. Neyertz, D. Brown, S. Pandiyan, N.F.A. van der Vegt
Carbon Dioxide Diffusion and Plasticization in Fluorinated Polyimides
Macromolecules 43, 7813–7827 (2010) DOI
81 S. Pandiyan, D. Brown, S. Neyertz, N.F.A. van der Vegt
Carbon Dioxide Solubility in Three Fluorinated Polymides Studied by Molecular Dynamics Simulations
Macromolecules 43, 2605-2621 (2010) DOI
80 A. Villa, C. Peters, N.F.A. van der Vegt
Transferability of Nonbonded interaction Potentials for Coarse-Grained Simulations: Benzene in water
J. Chem. Theory Comput. 6, 2434-2444 (2010) DOI
79 N.F.A. van der Vegt, V. A. Kusuma, B. D. Freeman
Basis of Solubility versus TC Correlations in Polymeric Gas Separation Membranes
Macromolecules 43, 1473-1479 (2010) DOI

2009

78 D. Fritz, C. R. Herbers, K. Kremer, N.F.A. van der Vegt
Hierarchical modeling of polymer permeation
Soft Matter 5, 4556-4563 (2009) DOI
77 D. Fritz, V. A. Harmandaris, K. Kremer, N.F.A. van der Vegt
Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities
Macromolecules 42, 7579-7588 (2009) DOI
76 B. Hess, N.F.A. van der Vegt
Cation specific binding with protein surface charges
Proc. Natl. Acad. Sci. USA 106, 13296-13300 (2009) DOI
75 S. Pandiyan, D. Brown, N.F.A. van der Vegt, S. Neyertz
Atomistic Models of Three Fluorinated Polyimides in the Amorphous State
J. Pol. Sci. B Polymer Physics 47, 1166 (2009) DOI
74 A. Villa, N.F.A. van der Vegt, C. Peter
Self-assembling dipeptide: including solvent degrees of freedom in a coarse-grained model
Phys. Chem. Chem. Phys. 11, 2068-2076 (2009) DOI
73 A. Villa, C. Peter, N.F.A. van der Vegt
Self-assembling dipeptides: conformational sampling in solvent-free coarse-grained simulation
Phys. Chem. Chem. Phys. 11, 2077-2086 (2009) DOI
72 B. Hess, J. A. W. Harings, S. Rastogi, N.F.A. van der Vegt
Interaction of Water with N, N’-1,2-Ethanediyl-bis(6-hydroxy-hexanamide) crystals: A simulation study
J .Phys. Chem. B 113, 627-631 (2009) DOI
71 T. Mulder, V. A. Harmandaris, A. V. Lyulin, N.F.A. van der Vegt, K. Kremer, M.A.J. Michels
Structural Properties of Atactic Polystyrene of Different Thermal History Obtained from a Multi-Scale Simulation
Macromolecules 42, 384-391 (2009) DOI

2008

70 T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, M.A.J. Michels
Molecular Simulation Via Connectivity-altering Monte Carlo and Scale-jumping Methods: Application to Amorphous Polystyrene
Macromol.Theory Sim. 17, 393-402 (2008) DOI
69 B. Hess, N.F.A. van der Vegt
Predictive Modeling of Phenol Chemical Potentials in Molten Bisphenol-A-Polycarbonate over a Broad Temperature Range
Macromolecules 41, 728-72831 (2008) DOI
68 L. M. Ghiringhelli, B. Hess, N.F.A. van der Vegt, L. Delle Site
Competing adsorption between hydrated peptides and water onto metal surfaces: from electronic to conformational properties
J. Am. Chem. Soc. 130, 13460 (2008) DOI
67 N.F.A. van der Vegt, C. Peter, K. Kremer
Structure-based coarse- and fine-graining in soft matter simulations
In Gregory A. Voth, editor, Coarse Graining of Condensed Phase and Biomolecular Systems , chapter 25, p.379-397, Chapman and Hall/CRC Press, Taylor and Francis Group, 2008
66 T. Mulder, V.A. Harmandaris, A.V. Lyulin, N.F.A. van der Vegt, B. Vorselaars, M.A.J. Michels
Equilibration and Deformation of Amorphous Polystyrene: scale-jumping Simulation Approach
Macromol. Theory Sim. 17 , 290-300 (2008) DOI
65 T. A. Ozal, C. Peter, B. Hess, N.F.A. van der Vegt
Modeling solubilities of additives in polymer microstructures: Single-step perturbation method based on a soft-cavity reference state
Macromolecules 41, 5055-5061 (2008) DOI
64 B. Hess, C. Peter, T. Ozal, N.F.A. van der Vegt
Fast growth thermodynamic integration: Calculating excess chemical Potentials of additive molecules in polymer microstructures
Macromolecules 41, 2283-2289 (2008) DOI

2007

63 B. Hess, N.F.A. van der Vegt
Solvent-averaged potentials for alkali-, earth alkali- and alkylammonium halide aqueous solutions
J. Chem. Phys. 127, 234508 (2007) DOI
62 V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, K. Kremer, B.A. Mann, R. Voelkel, H. Weiss, C. Liew
Ethylbenzene diffusion in polystyrene: United atom atomistic/coarse grained simulations and experiments
Macromolecules 40, 7026-7035 (2007) DOI
61 V. A. Harmandaris, D. Reith, N.F.A. van der Vegt, K. Kremer
Comparison between coarse-graining models for polymer systems: Two mapping schemes for polystyrene
Macromol. Chem. Phys. 208, 2109-2120 (2007) DOI
60 C. Peter, N.F.A. van der Vegt
Solvent reorganization contributions in solute transfer thermodynamics: Inferences from the solvent equation of state
J. Phys. Chem. B 111, 7836-7842 (2007) DOI
59 D. Trzesniak, N.F.A. van der Vegt, W.F. van Gunsteren
Analysis of neo-pentane-urea potentials of mean force in aqueous urea
Mol. Phys. 105, 33-39 (2007) DOI
58 P. Schravendijk, L. M. Ghiringhelli, L. Delle Site, N.F.A. van der Vegt
Interaction of hydrated amino acids with metal surfaces: A multiscale modeling description
J. Phys. Chem. C 111 2631-2642 (2007) DOI
57 M.-E. Lee, N.F.A. van der Vegt
Molecular thermodynamics of methane solvation in tert-butanol-water mixtures
J. Chem. Theory Comput. 3, 194-200 (2007) DOI
56 W. F. van Gunsteren, D.P. Geerke, C. Oostenbrink, D. Trzesniak, N.F.A. van der Vegt
Analysis of driving forces for biomolecular solvation and associationIn: “Protein Folding and Drug Design”
Proceedings of the International School of Physics “Enrico Fermi” (R.A. Broglia and G. Tiana, eds.) 165, pp. 177-191 (2007), IOS Press, Amsterdam, and SIF, Bologna

2006

55 V.A. Harmandaris, N.P. Adhikari, N.F.A. van der Vegt, K. Kremer
Hierarchical modeling of polystyrene: From atomistic to coarse grained simulations
Macromolecules 39, 6708-6719 (2006) DOI
54 B. Hess, N.F.A. van der Vegt
Hydration thermodynamic properties of amino acid analogs: A systematic comparison of biomolecular force fields and water models
J. Phys. Chem. B 110, 17616-17626 (2006) DOI
53 N.F.A. van der Vegt, M.-E. Lee, D. Trzesniak, W.F. van Gunsteren
Enthalpy-entropy compensation in the effects of urea on hydrophobic interactions
J. Phys. Chem. B 110, 12852-12855 (2006) DOI
52 T. A. Ozal, N.F.A. van der Vegt
Confusing cause and effect: Energy-entropy compensation in the preferential solvation of a nonpolar solute in dimethyl sulfoxide/water mixtures
J. Phys. Chem. B 110, 12104-12112 (2006) DOI
51 W.F. van Gunsteren, D. Bakowies, R. Baron, I. Chandrasekhar, M. Christen, X. Daura, P. Gee, D.P. Geerke, A. Glaettli, P.H. Huenenberger, M.A. Kastenholz, C. Oostenbrink, M. Schenk, D. Trzesniak, N.F.A. van der Vegt, H.B. Yu
Biomolecular modelling: Goals, problems, perspectives
Angewandte Chemie Int. Ed. 45, 4064-4092 (2006) DOI
50 B. Hess, C. Holm, N.F.A. van der Vegt
Osmotic coefficients of atomistic NaCl (aq) force fields
J. Chem. Phys. 124, 164509 (2006) DOI
49 B. Hess, S. Leon, N.F.A. van der Vegt, K.Kremer
Long time atomistic trajectories from coarse grained simulations: Bisphenol-A polycarbonate
Soft Matter 2, 409-414 (2006) DOI
48 B. Hess, C. Holm, N.F.A. van der Vegt
Modeling multibody effects in ionic solutions with a concentration dependent dielectric permittivity
Phys. Rev. Lett. 96, 147801 (2006) DOI
47 M. E. Lee, N.F.A. van der Vegt
Does urea denature hydrophobic interactions?
J. Am. Chem. Soc. 128, 4948-4949 (2006) DOI
46 V. Marcon, N.F.A. van der Vegt, G. Wegner, G. Raos
Modeling of molecular packing and conformation in oligofluorenes
J. Phys. Chem. B 110, 5253-5261 (2006) DOI

2005

45 S. Leon, N.F.A. van der Vegt, L. Delle Site, K. Kremer
Bisphenol-A polycarbonate: Entanglement analysis from coarse-grained MD simulations
Macromolecules 38, 8078-8092 (2005) DOI
44 P. Schravendijk, N.F.A. van der Vegt, L. Delle Site, K. Kremer
Dual-scale modeling of benzene adsorption onto Ni(111) and Au(111) surfaces in explicit water
ChemPhysChem 6, 1866-1871 (2005) DOI
43 P. Schravendijk and N.F.A. van der Vegt
From hydrophobic to hydrophilic solvation: An application to hydration of benzene
J. Chem. Theory Comput. 1, 643-652 (2005) DOI
42 C. Oostenbrink, T.A. Soares, N.F.A. van der Vegt, W.F. van Gunsteren
Validation of the 53A6 GROMOS force field
Eur. Biophys. J. 34, 273-284 (2005) DOI
41 M.E. Lee and N.F.A. van der Vegt
A new force field for atomistic simulations of aqueous tertiary butanol solutions
J.Chem.Phys 122, 114509 (2005) DOI
40 J.N. Barsema, N.F.A. van der Vegt, G.H. Koops, M.Wessling
Ag-functionalized carbon molecular-sieve membranes based on polyelectrolyte/polyimide blend precursors
Adv. Func. Mater. 15, 69-75 (2005) DOI

2004

39 D.M. Sterescu, L. Bolhuis-Versteeg, N.F.A. van der Vegt, D.F. Stamatialis, M.Wessling
Novel gas separation membranes containing covalently bonded fullerenes
Macromol. Rapid Commun. 25, 1674-1678 (2004) DOI
38 J.N. Barsema, S.D. Klijnstra, J. H. Balster, N.F.A. van der Vegt, G.H. Koops, M.Wessling
Intermediate polymer to carbon gas separation membranes based on Matrimid PI
J. Membrane Sci. 238, 93-102 (2004). DOI
37 G.F. Hermsen , M. Wessling, N.F.A. van der Vegt
Polymer intrusion into narrow pores at the interface between a poor solvent and adsorbing and non-adsorbing surfaces
Polymer 45, 3027-3036 (2004) DOI
36 D. Trzesniak, N.F.A. van der Vegt, W.F. van Gunsteren
Computer simulation studies on the solvation of aliphatic hydrocarbons in 6.9 M aqueous urea solution
Phys.Chem.Chem.Phys. 6, 697-702 (2004) DOI
Phys.Chem.Chem.Phys. 6, 4375 (2004) (Correction)
35 D.P. Geerke, C. Oostenbrink, N.F.A. van der Vegt, W.F. van Gunsteren
An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures
J. Phys. Chem. B 108, 1436-1445 (2004) DOI
34 N.F.A. van der Vegt, D. Trzesniak, B. Kasumaj, W.F. van Gunsteren
Energy-entropy compensation in the transfer of nonpolar solutes from water to cosolvent/water mixtures
ChemPhysChem 5, 144-147 (2004) DOI
ChemPhysChem 6, 1010 (2005) (Correction) DOI
33 N.F.A. van der Vegt, W.F. van Gunsteren
Entropic contributions in consolvent binding to hydrophobic solutes in water
J. Phys. Chem. B 108, 1056-1064 (2004) DOI
32 N.F.A. van der Vegt
New perspectives on gas sorption in solution-diffusion membranes
in Advanced Materials for Membrane Separations Chapter 3, p. 39-54; ACS Symposium Series 876, Eds. I. Pinnau, B.D. Freeman, Oxford University Press (2004) DOI

2003

31 S.J. Metz, N.F.A. van der Vegt, M.H.V. Mulder, M. Wessling
Thermodynamics of water vapor sorption in poly (ethylene oxide) poly (butylene terephthalate) block copolymers
J. Phys. Chem. B 107, 13629-13635 (2003) DOI
30 G.F. Hermsen, N.F.A. van der Vegt, M. Wessling
Monte Carlo calculations of polymer adsorption at the entrance of cylindrical pores in flat adsorbing surfaces
Soft Materials 1, 295-312 (2003) DOI
29 J.N. Barsema, J. Balster, V. Jordan, N.F.A. van der Vegt, M. Wessling
Functionalized Carbon Molecular Sieve membranes containing Ag-nanoclusters
J. Membrane Sci. 219, 47-57 (2003) DOI
28 J.N. Barsema, G.C. Kapantaidakis, N.F.A. van der Vegt, G.H. Koops, M. Wessling
Preparation and characterization of highly selective dense and hollow fiber asymmetric membranes based on BTDA-TDI/MDI co-polyimide
J. Membrane Sci. 216, 195-205 (2003) DOI__________

2002

27 B. Krause, G.H. Koops, N.F.A. van der Vegt, M. Wessling, M. Wübbenhorst, J. van Turnhout
Ultralow-k dielectrics made by supercritical foaming of thin polymer films
Adv. Mater 14, 1041-1046 (2002) DOI
26 F.G. Wilhelm, N.F.A. van der Vegt, H. Strathmann, M. Wessling
Current-voltage behavior of bipolar membranes in concentrated salt solutions investigated with chronopotentiometry
J. Appl. Electrochem. 32, 455-465 (2002) DOI
25 G.F. Hermsen, B.A. de Geeter, N.F.A. van der Vegt, M. Wessling
Monte Carlo simulation of partially confined flexible polymers
Macromolecules 35, 5267-5272 (2002) DOI
24 J.N. Barsema, N.F.A. van der Vegt, G.H. Koops, M. Wessling
Carbon molecular sieve membranes prepared from porous fiber precursor
J. Membrane Sci. 205, 239-246 (2002) DOI
23 N.F.A. van der Vegt
A molecular dynamics simulation study of solvation thermodynamical quantities of gases in polymeric solvents
J. Membrane Sci. 205, 125-139 (2002) DOI
22 B. Krause, N.F.A. van der Vegt, M. Wessling
New ways to produce porous polymeric membranes by carbon dioxide foaming
Desalination 144, 5-7 (2002) DOI
21 B. Krause, M. Kloth, N.F.A. van der Vegt, M. Wessling
Porous monofilaments by continuous solid state foaming
Ind. Eng. Chem. Res. 41, 1195-1204 (2002) DOI
20 F.G. Wilhelm, I.G.M. Pünt, N.F.A. van der Vegt, H. Strathmann, M. Wessling
Cation permeable membranes from blends of sulfonated poly (ether ether ketone) and poly (ether sulfone)
J. Membrane Sci. 199, 167-176 (2002) DOI
19 F.G. Wilhelm, N.F.A. van der Vegt, H. Strathmann, M. Wessling
Comparison of bipolar membranes by means of chronopotentiometry
J. Membrane Sci. 199, 177-190 (2002) DOI
18 B. Krause, K. Diekmann, N.F.A. van der Vegt, M. Wessling
Open nanporous morphologies from polymeric blends by carbon dioxide foaming
Macromolecules 35, 1738-1745 (2002) DOI
17 F.G. Wilhelm, I. Pünt, N.F.A. van der Vegt, H. Strathmann, M. Wessling
Asymmetric bipolar membranes in acid-base electrodialysis
Ind. Eng. Chem. Res. 41, 579-586 (2002) DOI

2001

16 N.F.A. van der Vegt
Molecular dissolution processes in rubbery and glassy polymeric solvents: A molecular dynamics simulation study
Abstracts of papers of the American Chemical Society 222, U363 (2001)
15 N.F.A. van der Vegt, F. Müller-Plathe, A. Geleßus, D. Johannsmann
Orientation of liquid crystal monolayers on polyimide alignment layers: a molecular dynamics simulation study
J. Chem. Phys. 115, 9935 (2001) DOI
14 B. Krause, H.J.P. Sijbesma, P. Münüklü, N.F.A. van der Vegt, M. Wessling
Bicontinuous nanoporous polymers by carbon dioxide foaming
Macromolecules 34, 8792-8801 (2001) DOI
13 B. Krause, M. E. Boerrigter, N.F.A. van der Vegt, H. Strathmann, M. Wessling
Novel open-cellular polysulfone morphologies produced with trace concentrations of solvent as pore opener
J. Membrane Sci. 187, 181-192 (2001) DOI
12 B. Krause, R. Mettinkhof, N.F.A. van der Vegt, M. Wessling
Microcellular foaming of amorphous high-T-g polymers using carbon dioxide
Macromolecules 34, 874-884 (2001) DOI
11 F.G. Wilhelm, N.F.A. van der Vegt, M. Wessling, H. Strathmann
Chronopotentiometry for advanced current-voltage characterization of bipolar membranes
J. Electroanal. Chem. 502, 152-166 (2001) DOI
10 F.G. Wilhelm, I. Pünt, N.F.A. van der Vegt, M. Wessling, H. Strathmann
Optimisation strategies for the preparation of bipolar membranes with reduced salt ion leakage in acid–base electrodialysis
J. Membrane Sci. 182, 13-28 (2001) DOI

2000

9 F.G. Wilhelm, N.F.A. van der Vegt, M. Wessling, H. Strathmann
Bipolar membrane preparation
Chapter 4 in Handbook on Bipolar Membrane Technology, Ed. A.J.B. Kemperman, Twente University Press, 2000, pp. 79-108.
8 J.P. Hoogenboom, H.L. Tepper, N.F.A. van der Vegt, W.J. Briels
Transport diffusion of argon in AlPO4-5 from equilibrium molecular dynamics simulations
J. Chem. Phys. 113, 6875 (2000) DOI
7 N.F.A. van der Vegt
Temperature dependence of gas transport in polymer melts: Molecular dynamics simulations of CO2 in polyethylene
Macromolecules 33, 3153-3160 (2000) DOI

1999

6 H.L. Tepper, J.P. Hoogenboom, N.F.A. van der Vegt, W.J. Briels
Unidirectional diffusion of methane in AlPO4-5
J. Chem. Phys. 110, 11511 (1999) DOI
5 N.F.A. van der Vegt, W.J. Briels, M. Wessling, H. Strathmann
The sorption induced glass transition in amorphous glassy polymers
J. Chem. Phys. 110, 11061 (1999) DOI

1998

4 N.F.A. van der Vegt, W.J. Briels
Efficient sampling of solvent free energies in polymers
J. Chem. Phys. 109, 7578 (1998) DOI
3 N.F.A. van der Vegt, W.J. Briels, M. Wessling, H. Strathmann
A nonequilibrium simulation method for calculating tracer diffusion coefficients of small solutes in n-alkane liquids and polymers
J. Chem. Phys. 108, 9558 (1998) DOI

1997

2 N.F.A. van der Vegt, W.J. Briels, M. Wessling, H. Strathmann
Molecular dynamics simulations of polymer melts:The effect of structure generation on gas solubilities
J. Mol. Graph. 14, 380 (1996) DOI
1 N.F.A. van der Vegt, W.J. Briels, M. Wessling, H. Strathmann
Free energy calculations of small molecules in dense amorphous polymers. Effect of initial guess configuration in molecular dynamics studies
J. Chem. Phys. 105, 8849 (1996) DOI