2021

Kloth, Sebastian ; Bernhardt, Marvin P. ; Vegt, Nico F. A. van der ; Vogel, Michael (2021)
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics.
In: Journal of Physics: Condensed Matter, 33 (20)
doi: 10.1088/1361-648X/abe606
Artikel, Bibliographie

Tripathy, Madhusmita ; Bharadwaj, Swaminath ; Shadrack Jabes, Barnabas ; Vegt, Nico F. A. van der (2021)
Characterizing Polymer Hydration Shell Compressibilities with the Small-System Method.
In: Nanomaterials, 2020, 10 (8)
doi: 10.26083/tuprints-00018651
Artikel, Zweitveröffentlichung, Verlagsversion

Kloth, Sebastian ; Bernhardt, Marvin P. ; Vegt, Nico F. A. van der ; Vogel, Michael (2021)
Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics.
In: Journal of Physics: Condensed Matter, 2021, 33 (20)
doi: 10.26083/tuprints-00019338
Artikel, Zweitveröffentlichung, Verlagsversion

2020

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

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

2019

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

Pfeiffer, Tobias ; De Nicola, Antonio ; Montis, Costanza ; Carlà, Francesco ; Vegt, Nico F. A. van der ; Berti, Debora ; Milano, Giuseppe (2019)
Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces.
In: The Journal of Physical Chemistry Letters, 10 (2)
doi: 10.1021/acs.jpclett.8b03399
Artikel, Bibliographie

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

Deichmann, Gregor ; Dallavalle, Marco ; Rosenberger, David ; Vegt, Nico F. A. van der (2019)
Phase Equilibria Modeling with Systematically Coarse-Grained Models—A Comparative Study on State Point Transferability.
In: The Journal of Physical Chemistry B, 123 (2)
doi: 10.1021/acs.jpcb.8b07320
Artikel, Bibliographie

2018

Rosenberger, David ; Vegt, Nico F. A. van der (2018)
Addressing the temperature transferability of structure based coarse graining models.
In: Physical Chemistry Chemical Physics, 20 (9)
doi: 10.1039/c7cp08246k
Artikel, Bibliographie

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

Milzetti, Jasmin ; Nayar, Divya ; Vegt, Nico F. A. van der (2018)
Convergence of Kirkwood–Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations.
In: The Journal of Physical Chemistry B, 122 (21)
doi: 10.1021/acs.jpcb.7b11831
Artikel, Bibliographie

Nayar, Divya ; Vegt, Nico F. A. van der (2018)
Cosolvent Effects on Polymer Hydration Drive Hydrophobic Collapse.
In: The Journal of Physical Chemistry B, 122 (13)
doi: 10.1021/acs.jpcb.7b10780
Artikel, Bibliographie

Bruce, Ellen E. ; Vegt, Nico F. A. van der (2018)
Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?
In: The Journal of Chemical Physics, 148 (22)
doi: 10.1063/1.5017101
Artikel, Bibliographie

Ilie, Ioana M. ; Nayar, Divya ; Otter, Wouter K. den ; Vegt, Nico F. A. van der ; Briels, Wim J. (2018)
Intrinsic Conformational Preferences and Interactions in α-Synuclein Fibrils: Insights from Molecular Dynamics Simulations.
In: Journal of Chemical Theory and Computation, 14 (6)
doi: 10.1021/acs.jctc.8b00183
Artikel, Bibliographie

2017

Dalgicdir, Cahit ; Rodríguez-Ropero, Francisco ; Vegt, Nico F. A. van der (2017)
Computational Calorimetry of PNIPAM Cononsolvency in Water/Methanol Mixtures.
In: The Journal of Physical Chemistry B, 121 (32)
doi: 10.1021/acs.jpcb.7b05960
Artikel, Bibliographie

Dallavalle, Marco ; Vegt, Nico F. A. van der (2017)
Evaluation of mapping schemes for systematic coarse graining of higher alkanes.
In: Phys. Chem. Chem. Phys., 19 (34)
doi: 10.1039/c7cp03926c
Artikel, Bibliographie

Vegt, Nico F. A. van der ; Nayar, Divya (2017)
The Hydrophobic Effect and the Role of Cosolvents.
In: The Journal of Physical Chemistry B, 121 (43)
doi: 10.1021/acs.jpcb.7b06453
Artikel, Bibliographie

Nayar, Divya ; Folberth, Angelina ; Vegt, Nico F. A. van der (2017)
Molecular origin of urea driven hydrophobic polymer collapse and unfolding depending on side chain chemistry.
In: Phys. Chem. Chem. Phys., 19 (28)
doi: 10.1039/c7cp01743j
Artikel, Bibliographie

2016

Taherian, Fereshte ; Marcon, Valentina ; Bonaccurso, Elmar ; Vegt, Nico F. A. van der (2016)
Vortex formation in coalescence of droplets with a reservoir using molecular dynamics simulations.
In: Journal of Colloid and Interface Science, 479
Artikel, Bibliographie

Rodriguez-Ropero, Francisco ; Roetzscher, Philipp ; Vegt, Nico F. A. van der (2016)
Comparison of Different TMAO Force Fields and Their Impact on the Folding Equilibrium of a Hydrophobic Polymer.
In: The journal of physical chemistry. B, 120 (34)
Artikel, Bibliographie

Rosenberger, David ; Hanke, Martin ; Vegt, Nico F. A. van der (2016)
Comparison of iterative inverse coarse-graining methods.
In: European Physical Journal-Special Topics, 225 (8-9)
Artikel, Bibliographie

Ganguly, Pritam ; Vegt, Nico F. A. van der ; Shea, Joan-Emma (2016)
Hydrophobic Association in Mixed Urea-TMAO Solutions.
In: Journal of Physical Chemistry Letters, 7 (15)
Artikel, Bibliographie

Taherian, Fereshte ; Leroy, Frederic ; Heim, Lars-Oliver ; Bonaccurso, Elmar ; Vegt, Nico F. A. van der (2016)
Mechanism for Asymmetric Nanoscale Electrowetting of an Ionic Liquid on Graphene.
In: Langmuir : the ACS journal of surfaces and colloids, 32 (1)
Artikel, Bibliographie

Zhang, Ran ; Vegt, Nico F. A. van der (2016)
Study of Hydrophobic Clustering in Partially Sulfonated Polystyrene Solutions with a Systematic Coarse-Grained Model.
In: Macromolecules, 49 (19)
Artikel, Bibliographie

Rane, Kaustubh ; Vegt, Nico F. A. van der (2016)
Understanding the influence of capillary waves on solvation at the liquid-vapor interface.
In: Journal of Chemical Physics, 144 (11)
Artikel, Bibliographie

Rane, Kaustubh ; Vegt, Nico F. A. van der (2016)
Using Grand Canonical Monte Carlo Simulations to Understand the Role of Interfacial Fluctuations on Solvation at the Water-Vapor Interface.
In: Journal of Physical Chemistry B, 120 (36)
Artikel, Bibliographie

Vegt, Nico F. A. van der ; Haldrup, Kristoffer ; Roke, Sylvie ; Zheng, Junrong ; Lund, Mikael ; Bakker, Huib J. (2016)
Water-Mediated Ion Pairing: Occurrence and Relevance.
In: Chemical Reviews, 116 (13)
Artikel, Bibliographie

2015

Taherian, Fereshte ; Leroy, Frederic ; Vegt, Nico F. A. van der (2015)
Interfacial tension does not drive asymmetric nanoscale electrowetting on graphene.
In: Langmuir : the ACS journal of surfaces and colloids, 31 (16)
Artikel, Bibliographie

Rodriguez-Ropero, Francisco ; Hajari, Timir ; Vegt, Nico F. A. van der (2015)
Mechanism of Polymer Collapse in Miscible Good Solvents.
In: Journal of Physical Chemistry B, 119 (51)
Artikel, Bibliographie

Ganguly, Pritam ; Hajari, Timir ; Shea, Joan-Emma ; Vegt, Nico F. A. van der (2015)
Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment.
In: Journal of Physical Chemistry Letters, 6 (4)
Artikel, Bibliographie

Ganguly, Pritam ; Hajari, Timir ; Shea, Joan-Emma ; Vegt, Nico F. A. van der (2015)
Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment (vol 6, pg 581, 2015).
In: Journal of Physical Chemistry Letters, 6 (23)
Artikel, Bibliographie

Rodriguez-Ropero, Francisco ; Vegt, Nico F. A. van der (2015)
On the urea induced hydrophobic collapse of a water soluble polymer.
In: Physical Chemistry Chemical Physics, 17 (13)
Artikel, Bibliographie

Hajari, Timir ; Vegt, Nico F. A. van der (2015)
Publisher's Note: "Solvation thermodynamics of amino acid side chains on a short peptide backbone" J. Chem. Phys. 142, 144502 (2015).
In: The Journal of chemical physics, 142 (16)
Artikel, Bibliographie

Ardham, Vikram Reddy ; Deichmann, Gregor ; Vegt, Nico F. A. van der ; Leroy, Frederic (2015)
Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method.
In: The Journal of chemical physics, 143 (24)
Artikel, Bibliographie

Hajari, Timir ; Vegt, Nico F. A. van der (2015)
Solvation thermodynamics of amino acid side chains on a short peptide backbone.
In: Journal of Chemical Physics, 142 (14)
Artikel, Bibliographie

2014

Hajari, Timir ; Vegt, Nico F. A. van der (2014)
Peptide backbone effect on hydration free energies of amino Acid side chains.
In: Journal of Physical Chemistry B, 118 (46)
Artikel, Bibliographie

Rodriguez-Ropero, Francisco ; Vegt, Nico F. A. van der (2014)
Direct Osmolyte-Macromolecule Interactions Confer Entropic Stability to Folded States.
In: Journal of Physical Chemistry B, 118
Artikel, Bibliographie

Ganguly, Pritam ; Hajari, Timir ; Vegt, Nico F. A. van der (2014)
Molecular Simulation Study on Hofmeister Cations and the Aqueous Solubility of Benzene.
In: Journal of Physical Chemistry B, 118
Artikel, Bibliographie

Deichmann, Gregor ; Marcon, Valentina ; Vegt, Nico F. A. van der (2014)
Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method.
In: Journal of Chemical Physics, 141 (22)
Artikel, Bibliographie

Marcon, Valentina ; Vegt, Nico F. A. van der (2014)
How does low-molecular-weight polystyrene dissolve: osmotic swelling vs. surface dissolution.
In: Soft Matter, 10 (45)
Artikel, Bibliographie

2013

Ganguly, Pritam ; Vegt, Nico F. A. van der (2013)
Representability and Transferability of Kirkwood-Buff Iterative Boltzmann Inversion Models for Multicomponent Aqueous Systems.
In: Journal of Chemical Theory and Computation, 9
Artikel, Bibliographie

Taherian, Fereshte ; Leroy, Frederic ; Vegt, Nico F. A. van der (2013)
Interfacial Entropy of Water on Rigid Hydrophobic Surfaces.
In: Langmuir, 29 (31)
Artikel, Bibliographie

Taherian, Fereshte ; Marcon, Valentina ; Vegt, Nico F. A. van der ; Leroy, Frederic (2013)
What Is the Contact Angle of Water on Graphene?
In: Langmuir, 29 (5)
Artikel, Bibliographie

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

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

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

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

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

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

Shen, Jia-Wei ; Li, Chunli ; Vegt, Nico F. A. van der ; Peter, Christine (2013)
Understanding the Control of Mineralization by Polyelectrolyte Additives: Simulation of Preferential Binding to Calcite Surfaces.
In: The Journal of Physical Chemistry C, 117 (13)
doi: 10.1021/jp402341w
Artikel, Bibliographie

2012

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

Johnston, Karen ; Herbers, Claudia R. ; Vegt, Nico F. A. van der (2012)
Development of Classical Molecule-Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
In: Journal of Physical Chemistry C, 116
Artikel, Bibliographie

Shen, Jia-Wei ; Li, Chunli ; Vegt, Nico F. A. van der ; Peter, Christine (2012)
Preferable binding of polystyrene sulfonate on calcite surfaces.
In: Abstracts of Papers of the American Chemical Society, 244
Artikel, Bibliographie

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

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

Johnston, Karen ; Herbers, Claudia R. ; Vegt, Nico F. A. van der (2012)
Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability.
In: The Journal of Physical Chemistry C, 116 (37)
doi: 10.1021/jp3044187
Artikel, Bibliographie

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

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

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

Mukherji, Debashish ; Vegt, Nico F. A. van der ; Kremer, Kurt ; Delle Site, Luigi (2012)
Kirkwood–Buff Analysis of Liquid Mixtures in an Open Boundary Simulation.
In: Journal of Chemical Theory and Computation, 8 (2)
doi: 10.1021/ct200709h
Artikel, Bibliographie

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

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

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

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

2011

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

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

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

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

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

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

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

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

2005

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