Publications

2018

 

Bulk dynamics of Brownian hard disks: Dynamical density functional theory versus experiments on two-dimensional colloidal hard spheres

D. Stopper, A. L. Thorneywork, R. P. A. Dullens, and R. Roth

J. Chem. Phys. 148, 104501 (2018)

 

Solvent-Mediated Interactions Close to the Fisher−Widom Line

R. Roth

J. Phys. Chem. B 122, 3556-3561 (2018)

 

Nonequilibrium phase transitions of sheared colloidal microphases: Results from dynamical density functional theory

D. Stopper and R. Roth

Phys. Rev. E 97, 062602 (2018)

 

Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. II. The interplay between molecular packing and orientational order

S. M. Wandrei, R. Roth, and M. Schoen

J. Chem. Phys. 149, 054704 (2018)

 

Microscopic density functional theory for monolayers of diblock copolymers

E. Slyk, R. Roth, and P. Bryk

J. Chem. Phys. 149, 064902 (2018)

 

Thermodynamics of the hard-disk fluid at a planar hard wall: Generalized scaled-particle theory and Monte Carlo simulation

S. C. Martin, B. B. Laird, R. Roth, and H. Hansen-Goos

J. Chem. Phys. 149, 084701 (2018)

 

Structure factors in a two-dimensional binary colloidal hard sphere system

A. L. Thorneywork, S. K. Schnyder, D. G. A. L. Aarts, J. Horbach, R. Roth, and Roel P. A. Dullens

Mol. Phys. 116, 3245-3257 (2018)

 

Classical density functional theory meets Monte-Carlo simulations

R. Roth & H. Hansen-Goos

Mol. Phys. 116, 3323-3330 (2018)

 

Bulk structural information from density functionals for patchy particles

D. Stopper, F. Hirschmann, M. Oettel, and R. Roth

J. Chem. Phys. 149, 224503 (2018)

 

2017

 

Strong Isotope Effects on Effective Interactions and Phase Behavior in Protein Solutions in the Presence of Multivalent Ions

M. K. Braun, M. Wolf, O. Matsarskaia, S. Da Vela, F. Roosen-Runge, M. Sztucki, R. Roth, F. Zhang, and F. Schreiber

J. Phys. Chem. B 121, 1731-1739 (2017)

 

Bubble gating in biological ion channels: A density functional theory study

F. Gußmann and R. Roth

Phys. Rev. E 95, 062407 (2017)

 

Massively parallel GPU-accelerated minimization of classical density functional theory

D. Stopper and R. Roth

J. Chem. Phys. 147, 064508 (2017)

 

Corrigendum: Shells of charge: a density functional theory for charged hard spheres (2016 J. Phys. Condens. Matter 28 244006)

R. Roth and D. Gillespie

J. Phys.: Condens. Matter 29, 449501 (2017)

 

Phase behavior and bulk structural properties of a microphase former with anisotropic competing interactions: A density functional theory study

D. Stopper and R. Roth

Phys. Rev. E 96, 042607 (2017)

 

Strong Isotope Effects on Effective Interactions and Phase Behavior in Protein Solutions in the Presence of Multivalent Ions

M. K. Braun, M. Wolf, O. Matsarskaia, S. Da Vela, F. Roosen-Runge, M. Sztucki, R. Roth, F. Zhang, and F. Schreiber

J. Phys. Chem. B 121, 1731-1739 (2017)

 

Multivalent-Ion-Activated Protein Adsorption Reflecting Bulk Reentrant Behavior

M. R. Fries, D. Stopper, M. K. Braun, A. Hinderhofer, F. Zhang, R. M. J. Jacobs, M. W. A. Skoda, H. Hansen-Goos, R. Roth, and F. Schreiber

Phys. Rev. Lett. 119, 228001 (2017)

 

2016

 

A Numerical Efficient Way to Minimize Classical Density Functional Theory

M. Edelmann and R. Roth

J. Chem. Phys. 144, 074105 (2016)

 

Hard Spheres at a Planar Hard Wall: Simulations and DFT

R. L. Davidchack, B. B. Laird, and R. Roth

Condens. Mat. Phys., 19, 23001 (2016)

 

New Developments in Classical Density Functional Theory

R. Evans, M. Oettel, R. Roth and G. Kahl

J. Phys.: Condens. Matter 28, 240401 (2016)

 

Shells of Charge: A Density Functional Theory for Charged Hard Spheres

R. Roth and D. Gillespie

J. Phys.: Condens. Matter 28, 244006 (2016)

 

Density Functional Theory for Polymeric Systems in 2D

E. Slyk, R. Roth, and P. Bryk

J. Phys.: Condens. Matter 28, 244010 (2016)

 

Gyroid Phase of Fluids with Spherically Symmetric Competing Interactions

M. Edelmann and R. Roth

Phys. Rev. E 93, 062146 (2016)

 

Cation-Induced Hydration Effects Cause Lower Critical Solution Temperature Behavior in Protein Solutions

O. Matsarskaia, M.K. Braun, F. Roosen-Runge, M. Wolf, F. Zhang, R. Roth, and Frank Schreiber

J. Phys. Chem B 120, 7731 (2016)

 

Structural Relaxation and Diffusion in a Model Colloid-Polymer Mixture: Dynamical Density Functional Theory and Simulation

D. Stopper, R. Roth, and H. Hansen-Goos

J. Phys.: Condens. Matter 28, 455101 (2016)

 

2015

 

Communication: Dynamical Density Functional Theory for Dense Suspensions of Colloidal Hard Spheres

D. Stopper, R. Roth, and H. Hansen-Goos

J. Chem. Phys. 143, 181105 (2015)

 

Modeling Diffusion in Colloidal Suspensions by Dynamical Density Functional Theory using Fundamental Measure Theory of Hard Spheres

D. Stopper, K. Marolt, R. Roth, and H. Hansen-Goos

Phys. Rev. E 92, 022151 (2015)

 

Parameterising the Surface Free Energy and Excess Adsorption of a Hard-Sphere Fluid at a Planar Hard Wall

R. L. Davidchack , B. B. Laird, and R. Roth

Mol. Phys. 113, 1091-1096 (2015)

 

Solid-Liquid Interfaces of Ionic Liquid Solutions—Interfacial Layering and Bulk Correlations

M. Mezger, R. Roth, H. Schröder, P. Reichert, D. Ponton, and H. Reichert

J. Chem. Phys. 142, 164707 (2015)

 

Fundamental Measure Theory for the Inhomogeneous Hard-Sphere System Based on Santos’ Consistent Free Energy

H. Hansen-Goos, M. Mortazavifar, M. Oettel, and R. Roth

Phys. Rev. E 91, 052121 (2015)

 

2014

 

Shaping the Skin: The Interplay of Mesoscale Geometry and Corneocyte Swelling

M. E. Evans and R. Roth

Phys. Rev. Lett. 112, 038102 (2014)

 

Ion-Activated Attractive Patches as a Mechanism for Controlled Protein Interactions

F. Roosen-Runge, F. Zhang, F. Schreiber, and R. Roth

Sci. Reports 4, 7016 (2014)

 

Protein Cluster Formation in Aqueous Solution in the Presence of Multivalent Metal Ions - a Light Scattering Study

D. Soraruf, F. Roosen-Runge, M. Grimaldo, F. Zanini, R. Schweins, T. Seydel, F. Zhang, R. Roth, M. Oettel, and F. Schreiber

Softmatter 10, 894-902 (2014)

 

Solvation of a Sponge-like Geometry

M. E. Evans and R. Roth

Pure Appl. Chem. 86, 173-179 (2014)

 

Effective Interactions in Protein-Salt Solutions Approaching Liquid-Liquid Phase Separation

M. Wolf, F. Roosen-Runge, F. Zhang, R. Roth, M. W. A. Skoda, R. M. J. Jacobs, M. Sztucki, and F. Schreiber

J. Mol. Liq. 200, 20-27 (2014)

 

Radial Distribution Functions in a Two-Dimensional Binary Colloidal Hard Sphere System

A. L. Thorneywork, R. Roth, D. G. A. L. Aarts, and R. P. A. Dullens

J. Chem. Phys. 140, 161106 (2014)

 

Domain and Interdomain Energetics Underlying Gating in Shaker-Type KV Channels

A. Peyser, D. Gillespie, R. Roth, and W. Nonner

Biophys. J. 107, 1841-1852 (2014)

 

2013

 

Light-Induced Phase Transitions of Colloidal Monolayers with Crystalline Order

L. Zaidouny, T. Bohlein, R. Roth, and C. Bechinger

Softmatter 9, 9230-9236 (2013)

 

A Morphometric Approach for the Accurate Solvation Thermodynamics of Proteins and Ligands

Y. Harano, R. Roth, and S. Chiba

J. Comp. Chem. 34, 1969-1974 (2013)

 

2012

Polyhedral Colloidal 'Rocks': Low-Dimensional Networks

R. Rice, R. Roth, and C. P. Royall

Softmatter 8, 1163–1167 (2012)

 

Evaluation of Protein-Ligand Binding Free Energy Focused on Its Entropic Components

S. Chiba, Y. Harano, R. Roth, M. Kinoshita, and M. Sakurai

J. Comp. Chem. 33, 550–560 (2012)

 

Charge-Controlled Metastable Liquid-Liquid Phase Separation in Protein Solutions as a Universal Pathway towards Crystallization

F. Zhang, R. Roth, M. Wolf, F. Roosen-Runge, M. W. A. Skoda, M. J. Jacobs, M. Sztucki, F. Schreiber

Softmatter 8, 1313-1316 (2012)

 

The Role of Cluster Formation and Metastable Liquid—liquid Phase Separation in Protein Crystallization

F. Zhang, F. Roosen-Runge, A. Sauter, R. Roth, M. W. A. Skoda, M. J. Jacobs, M. Sztucki, F. Schreiber

Faraday Discuss. 159, 313-325 (2012)

 

Communication: Fundamendal Measure Theory for Hard Disks: Fluid and Solid

R. Roth, K. Mecke, and M. Oettel

J. Chem. Phys. 136, 081101 (2012)

 

Geometrical Aspects of Drying in a Capped Capillary: a DFT Study

R. Roth, and A. O. Parry

J. Phys. Soc. Jpn. 81, SA009-1-7 (2012)

 

2011

 

Drying in a Capped Capillary

R. Roth and A. O. Parry

Mol. Phys. 109, 1159-1167 (2011)

 

Free-Energy Function for Discriminating the Native Fold of a Protein from Misfolded Decoys

S. Yasuda, T. Yoshidome, Y. Harano, R. Roth, H. Oshima, K. Oda, Y. Sugita, M. Ikeguchi, and M. Kinoshita

Proteins 79, 2161-2171 (2011)

 

Morphometric Approach to Thermodynamic Quantities of Solvation of Complex Molecules: Extension to Multicomponent Solvent

R. Kodama, R. Roth, Y. Harano, and M. Kinoshita

J. Chem. Phys. 135, 045103-1-8 (2011)

 

Depletion Potentials in Highly Size-Asymmetric Binary Hard-Sphere Mixtures: Comparison of Accurate Simulation Results with Theory

D. J. Ashton, N. B. Wilding, R. Roth, and R. Evans

Phys. Rev. E 84, 061136-1-15 (2011)

 

Fluid of Discs with Competing Interactions

R. Roth

Mol. Phys. 109, 2897-2905 (2011)

 

2010

 

Fundamental Measure Theory of Hard-Sphere Mixtures: a Review

R. Roth

J. Phys.: Condens. Matter 22, 063102-1-18 (2010)

 

2009

 

Depletion Interaction of Two Spheres - Full Density Functional Theory vs. Morphometric Results

M. Oettel, H. Hansen-Goos, P. Bryk, and R. Roth

Europhys. Lett. 85, 36003-1-6 (2009)

 

Selectivity in Binary Fluid Mixtures: Static and Dynamical Properties

R. Roth, M. Rauscher, and A. J. Archer

Phys. Rev. E 80, 021409-1-10 (2009)

 

Free-Energy Function Based on an all Atom Model for Proteins

T. Yoshidome, K. Oda, Y. Harano, R. Roth, Y. Sugita, M. Ikeguchi, and M. Kinoshita

Proteins 77, 950-961 (2009)

 

2008

 

Bubbles, Gating, and Anesthetics in Ion Channels

R. Roth, D. Gillespie, W. Nonner, and R. E. Eisenberg

Biophys. J. 94, 4282-4298 (2008)

 

Water and Ice in Contact with Octadecyl-Trichlorosilane Functionalized Surfaces: A High Resolution X-Ray Reflectivity Study

M. Mezger, S. Schröder, H. Reichert, H. Schröder, J. Okasonski, V. Honkimäki, J. Ralston, J. Bilgram, R. Roth, and H. Dosch

J. Chem. Phys. 128, 244705-1-13 (2008)

 

Lock and Key Model System

P.-M. König, R. Roth, and S. Dietrich

Europhys. Lett. 84, 68006-1-5 (2008)

 

2007

 

Multiphase Coexistence in Polydisperse Colloidal Mixtures

C. Grodon and R. Roth

J. Chem. Phys. 126, 054901-1-9 (2007)

 

Physical Basis for Characterizing Native Structure of Proteins

Y. Harano, R. Roth, Y. Sugita, M. Ikeguchi, M. Kinoshita

Chem. Phys. Lett. 437, 112-116 (2007)

 

Experimental Observation of Structural Crossover in Binary Mixtures of Colloidal Hard Spheres

J. Baumgartl, R. P. A. Dullens, M. Dijkstra, R. Roth, and C. Bechinger

Phys. Rev. Lett. 98, 198303-1-4 (2007)

 

Solvation of Proteins: Linking Thermodynamics to Geometry

H. Hansen-Goos, R. Roth, K. Mecke, and S. Dietrich

Phys. Rev. Lett. 99, 128101-1-4 (2007)

 

2006

 

From Pair Correlations to Pair Interactions: An Exact Relation in One-Dimensional Systems

H. Hansen-Goos, C. Lutz, C. Bechinger, and R. Roth

Europhys. Lett. 74, 8-14 (2006)

 

Effect of Many-Body Interactions on the Bulk and Interfacial Phase Behavior of a Model Colloid-Polymer Mixture

M. Dijkstra, R. van Roij, R. Roth, and A. Fortini

Phys. Rev. E 73, 041404-1-14 (2006)

 

A New Generalization of the Carnahan-Starling Equation of State to Additive Mixtures of Hard Spheres

H. Hansen-Goos and R. Roth

J. Chem. Phys. 124, 154506-1-8 (2006)

 

Capillary Evaporation in Pores

R. Roth and K. M. Kroll

J. Phys.: Condens. Matter 18, 6517-6530 (2006)

 

Morphometric Approach to the Solvation Free Energy of Complex Molecules

R. Roth, Y. Harano, and M. Kinoshita

Phys. Rev. Lett. 97, 078101-1-4 (2006)

 

Density Functional Theory for Hard-Sphere Mixtures: the White-Bear Version Mark II

H. Hansen-Goos and R. Roth

J. Phys.: Condens. Matter 18, 8413-8425 (2006)

 

Depletion Potential Between Large Spheres Immersed in a Multicomponent Mixture of Small Spheres

R. Roth and M. Kinoshita

J. Chem. Phys. 125, 084910-1-6 (2006)


Depletion Forces Between Non-Spherical Objects

P.-M. König, R. Roth, and S. Dietrich

Phys. Rev. E 74, 041404-1-8 (2006)

 

On the Energetics of Protein Folding in Aqueous Solution

Y. Harano, R. Roth, and M. Kinoshita

Chem. Phys. Lett. 432, 275-280 (2006)

 

2005

 

Bulk and Inhomogeneous Mixtures of Hard Rods and Excluded-Volume Polymer: a Density Functional Approach

P. Bryk and R. Roth

Phys. Rev. E 71, 011510-1-8 (2005)

 

Solvent Mediated Interactions Close to Fluid-Fluid Phase Separation: Microscopic Treatment of Bridging in a Soft Core Fluid

A. J. Archer, R. Evans, R. Roth, and M. Oettel

J. Chem. Phys. 122, 084513-1-11 (2005)

 

Curvature Expansion of Density Profiles

P.-M. König, P. Bryk, K. R. Mecke, and R. Roth

Europhys. Lett. 69, 832-838 (2005)

 

General Methods for Free Volume Theory

S. M. Oversteegen and R. Roth

J. Chem. Phys. 122, 214502-1-12 (2005)

 

The Depletion Potential in One, Two and Three Dimensions

R. Roth and P.-M. König

Pramana 64, 971-980 (2005)

 

Homogeneous and Inhomogeneous Hard-Sphere Mixtures: Manifestations of Structural Crossover

C. Grodon, M. Dijkstra, R. Evans, and R. Roth

Mol. Phys. 103, 3009-3023 (2005)

 

Fluid Mixtures at Curved Walls

R. Roth

J. Phys.: Condens. Matter 17, S3463-S3468 (2005)

 

Physics of Size Selectivity

R. Roth and D. Gillespie

Phys. Rev. Lett. 95, 247801-1-4 (2005)

 

2004

 

Morphological Thermodynamics of Fluids: Shape Dependence of Free Energies

P.-M. König, R. Roth, and K. R. Mecke

Phys. Rev. Lett. 93, 160601-1-4 (2004)

 

Decay of Correlation Functions in Hard-Sphere Mixtures: Structural Crossover

C. Grodon, M. Dijkstra, R. Evans, and R. Roth

J. Chem. Phys. 121, 7869-7882 (2004)

 

Non-Analytic Curvature Contributions to Solvation Free Energies: Influence of Drying

R. Evans, J.R. Henderson, and R. Roth

J. Chem. Phys. 121, 12074-12084 (2004)

 

2003

 

Direct Measurement of Entropic Forces Induced by Rigid Rods

L. Helden, R. Roth, G. H. Koenderink, P. Leiderer, and C. Bechinger

Phys. Rev. Lett. 90, 048301-1-4 (2003)

 

Depletion Potentials in Colloidal Mixtures of Spheres and Rods

R. Roth

J. Phys.: Condens. Matter 15, S277-S282 (2003)

 

Wetting at Curved Substrates: Non-Analytic Behavior of Interfacial Properties

R. Evans, R. Roth, and P. Bryk

Europhys. Lett. 62, 815-821 (2003)

 

Depletion Potentials Near Geometrically Structured Substrates

P. Bryk, R. Roth, M. Schoen, and S. Dietrich

Europhys. Lett. 63, 233-239 (2003)

 

Entropic Wetting of a Colloidal Rod-Sphere Mixture

R. Roth, J. M. Brader, and M. Schmidt

Europhys. Lett. 63, 549-555 (2003)

 

Hard-Sphere Fluids in Contact with Curved Substrates

P. Bryk, R. Roth, K. R. Mecke, and S. Dietrich

Phys. Rev. E 68, 031602-1-8 (2003)

 

The Asakura-Oosawa Model in the Protein Limit: the Role of Many-Body Interactions

A. Moncho-Jorda, A. A. Louis, P. G. Bolhuis, and R. Roth

J. Phys.: Condens. Matter 15, S3428-S3442 (2003)

 

2002

 

Effective Forces in Colloidal Mixtures: From Depletion Attraction to Accumulation Repulsion

A. A. Louis, E. Allahyarov, H. Löwen, and R. Roth

Phys. Rev. E 65, 061407-1-11 (2002)

 

Entropic Torque

R. Roth, R. van Roij, D. Andrienko, K. R. Mecke, and S. Dietrich

Phys. Rev. Lett. 89, 088301-1-4 (2002)

 

Microscopic Theory of Solvent Mediated Long Range Forces: Influence of Wetting

A. J. Archer, R. Evans, and R. Roth

Europhys. Lett. 58, 526-532 (2002)

 

Fundamental Measure Theory for Hard-Sphere Mixtures Revisited: the White Bear Version

R. Roth, R. Evans, A. Lang, and G. Kahl

J. Phys.: Condens. Matter 14, 12063-12078 (2002)

 

2001

 

The Depletion Potential in Non-Additive Hard-Sphere Mixtures

R. Roth, and R. Evans

Europhys. Lett. 53, 271-277 (2001)

 

Interfacial Properties of Model Colloid-Polymer Mixtures

R. Evans, J. M. Brader, R. Roth, M. Dijkstra, M. Schmidt, and H. Löwen

Phil. Trans. Roy. Soc. A 359, 961-975 (2001)

 

Generalized Depletion Potentials

A. A. Louis and R. Roth

J. Phys.: Condes. Matter 13, L777-784 (2001)

 

Theory of Asymmetric Nonadditive Binary Hard-Sphere Mixtures

R. Roth, R. Evans, and A. A. Louis

Phys. Rev. E 64, 051202-1-13 (2001)

 

2000

 

Depletion Potential in Hard-Sphere Mixtures: Theory and Applications

R. Roth, R. Evans, and S. Dietrich

Phys. Rev. E 62, 5360-5377 (2000)

 

Binary Hard-Sphere Fluids Near a Hard Wall

R. Roth and S. Dietrich

Phys. Rev. E 62, 6926-6936 (2000)

 

1999

 

Depletion Forces near Curved Surfaces

R. Roth, B. Götzelmann, and S. Dietrich

Phys. Rev. Lett. 83, 448-451 (1999)

 

Depletion Potential in Hard-Sphere Fluids

B. Götzelmann, R. Roth, S. Dietrich, M. Dijkstra, and R. Evans

Europhys. Lett. 47, 398-404 (1999)

 

Understanding Depletion Forces Beyond Entropy

C. Bechinger, D. Rudhardt, P. Leiderer, R. Roth, and S. Dietrich

Phys. Rev. Lett. 83, 3960-3963 (1999)

 

1998

 

Frustrated Antiferromagnetic Quantum Spin Chains for Spin Length S>1

R. Roth, and U. Schollwöck

Phys. Rev. B 58, 9264-9268 (1998)

 

1997

 

Variational and Density-Matrix Renormalization-Group Studies of the Frustrated Antiferromagnetic Heisenberg S=1 Quantum Spin Chain

A. Kolezhuk, R. Roth, and U. Schollwöck

Phys. Rev. B 55, 8928-8939 (1997)

 

1996

 

First Order Transition in the Frustrated Antiferromagnetic Heisenberg S=1 Quantum Spin Chain

A. Kolezhuk, R. Roth, and U. Schollwöck

Phys. Rev. Lett. 77, 5142-5145 (1996)