2025
| 192 |
M. Flór, V. Vorobev, V Mandalaparthy, N.F.A van der Vegt, P. S. Cremer, S. Roke Unraveling the Molecular Pathways for Structure “Making” and “Breaking” by Ions in Water J. Am. Chem. Soc. 147, 37328-37336 (2025) DOI |
| 191 |
N. Wolf, M. Tripathy, N.F.A van der Vegt Matching correlations matters: Modeling friction in a hydrophobic folding transition J. Chem. Phys 163, 124901 (2025) DOI |
| 190 |
J. Keil, N.F.A van der Vegt Buffer-Specific Interactions of Imidazolium with Elastin-Like Polypeptides J. Phys. Chem. B 129, 6861-6870 (2025) DOI |
| 189 |
A. Chattopadhyay, V. Mandalaparthy, N.F.A van der Vegt Determination of aqueous solubility of NaCl in molecular dynamics simulation using the Kirkwood–Buff method J. Chem. Phys. Phys. 162, 174116 (2025) DOI |
| 188 |
V. Mandalaparthy, N.F.A van der Vegt A Generic Model for PH-Sensitive Collapse of Hydrophobic Polymers Phys. Chem. Chem. Phys. 27, 6984-6993 (2025) DOI |
| 187 |
N. Wolf, V. Klippenstein, N.F.A van der Vegt Cross-correlations in the fluctuation–dissipation relation influence barrier-crossing dynamics J. Chem. Phys. 162, 054113 (2025) DOI |
2024
| 186 |
V. Klippenstein, N. Wolf, N.F.A van der Vegt Gauss–Newton method for iterative optimization of memory kernels for generalized Langevin thermostats in coarse-grained molecular dynamics simulations J. Chem. Phys. 160, 204115 (2024) DOI |
| 185 |
M. Mathes, V. Klippenstein, N.F.A van der Vegt Transferable local density-dependent friction in tert-butanol/water mixtures J. Chem. Phys. 160, 184504 (2024) DOI |
| 184 |
S. Bharadwaj, M. Tripathy, N.F.A van der Vegt Interactions of adsorbing cosolutes with hydrophobic hydration shells J. Chem. Phys. 160, 164902 (2024) DOI |
| 183 |
L. Mortara, T. Mukhina, H. Chaimovich, G. Brezesinski, N.F.A van der Vegt, E Schneck Anion Competition at Positively Charged Surfactant Monolayers Langmuir 40, 6949-6961 (2024) DOI |
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. 14, 10113–10118 (2023)DOI |
| 181 |
V. Mandalaparthy, M. Tripathy, N.F.A. van der Vegt Anions and Cations Affect Amino Acid Dissociation Equilibria via Distinct Mechanisms J. Phys. Chem. Lett. 14, 9250–9256 (2023) 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, 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. 19, 1099–1110 (2023) 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. 19, 580–595 (2023)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 126, 8374-8380 (2022) 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. 13, 7980-7986 (2022) 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. 13, 3712–3717 (2022) 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. 24, 10346-10355 (2022) 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 18, 2884-2909 (2022) 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. 24, 2080-2087 (2022) 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 125, 11026-11035 (2021) 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, 4931–4954 (2021) DOI |
| 164 |
N. F. A. van der Vegt Length-Scale Effects in Hydrophobic Polymer Collapse Transitions J. Phys. Chem. B 125, 5191-5199 (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, 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 J. Phys. Condensed Matter 33, 204002 (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 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, 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, 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, 18, 274-289 (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 |
