#### High-order Gaussian chain simulations

Martin H. Müser and Marcus Müller,

**High-order sampling schemes for path integrals and Gaussian chain simulations of polymers**,

J. Chem. Phys. (submitted).

Martin H. Müser and Marcus Müller,

**High-order sampling schemes for path integrals and Gaussian chain simulations of polymers**,

J. Chem. Phys. (submitted).

Jari Jalkanen and Martin H. Müser,

**Systematic analysis and modification of embedded-atom potentials: Case study of copper**,

Model. Simul. Mater. Sc. Eng. (submitted).

Sissi de Beer, G. Djuijé Kenmoé and Martin H. Müser,

**On the friction and adhesion hysteresis between polymer
brushes attached to curved surfaces**,

Friction (accepted version)

Wolf B. Dapp and Martin H. Müser,

**Contact mechanics of and Reynolds flow through saddle points**,

EPL **109**, 44001 (2015).

DOI: 10.1209/0295-5075/109/44001

de Beer, S., Kutnyanszky, E., Müser, M. H., Vancso, G. J. ,

**Preparation and Friction Force Microscopy Measurements of Immiscible, Opposing Polymer Brushes**,

J. Vis. Exp. (94), e52285 (2014)

http://www.jove.com/video/52285.

doi:10.3791/52285

Sissi de Beer and Martin H. Müser,

**Friction in (im-)miscible polymer brush systems and the role of transverse polymer-tilting**,

Macromolecules **47**, 7666-7673 (2014). (accepted preprint)

DOI information: http://pubs.acs.org/doi/abs/10.1021/ma501718b

X. Z. Gao, Martin H. Müser, L. T. Kong, and J. F. Li,

**Atomic structure and energetics of amorphous-crystalline CuZr interfaces: A molecular
dynamics study,**

Model. Simul. Mater. Sc. Eng.

Doi: 10.1088/0965-0393/22/6/065007

Sissi de Beer, Edit Kutnyanszky, Peter M. Schön, G. Julius Vansco, and Martin H. Müser,

**Solvent induced immiscibility of polymer brushes eliminates dissipation channels**,

Nat. Commun. **5**, 3781 (2014),

DOI: doi:10.1038/ncomms4781

(accepted version and supplementary material).

Wolf B. Dapp, Nikolay Prodanov, and Martin H. Müser,

**Systematic analysis of Persson’s contact mechanics theory of randomly rough elastic surfaces,**

J. Phys. Condens Matt. **26**, 355002 (2014).

DOI: 10.1088/0953-8984/26/35/355002

(accepted version).

Martin H. Müser,

**Single-asperity contact mechanics with positive and negative work of adhesion: Influence of finite-range interactions and a continuum description for the squeeze-out of wetting fluids**,

Beilstein J. Nanotech. **5**, 419-437 (2014).

(accepted version)

Open access: http://www.beilstein-journals.org/bjnano/content/5/1/50

Judith Hoth, Florian Hausen, Martin H. Müser, and Roland Bennewitz,

**Force microscopy of layering and friction in an ionic liquid **,

J. Phys.: Condens. Matt. **26**, 284110 (2014).

(accepted version)

DOI: 10.1088/0953-8984/26/28/284110

Matthias Thielen, Razvan A. Nistor, Guillermo Beltramo, Margret Giesen, and Martin H. Müser,

**Landau theory for stress-induced, order-disorder transitions in phase change materials **,

Phys. Rev. B **89**, 054101 (2014). (accepted version)

DOI: 10.1103/PhysRevB.89.054101

Nikolay Prodanov, Wolf. B. Dapp, and Martin H. Müser,

**On the contact area and mean gap of rough, elastic contacts:
Dimensional analysis, numerical corrections and reference data**,

Tribol. Lett.

DOI: 10.1007/s11249-013-0282-z,

arxiv: http://arxiv.org/abs/1311.7547.

Martin H. Müser

**Modeling the dielectric response of atomistic and continuous media with the split-charge method,**

in Multiscale Modelling Methods for Applications in Materials Science,

IAS Series **19**, 115–134 (2013), I. Kondov and G. Sutman (Eds.).

(submitted version)

Sissi de Beer and Martin H. Müser,

**Alternative dissipation mechanisms and the effect of the solvent in friction
between polymer brushes on rough surfaces**,

Soft Matter

DOI: C3SM50491C, elected to be a hot paper of July 2013 by RSC

W. B. Dapp and M. H. Müser,

**Redox reactions with empirical potentials: Atomistic battery discharge simulations,**

J. Chem. Phys. **139**, 064106 (2013); (accepted version).

DOI: 10.1063/1.4817772, arXiv: http://arxiv.org/abs/1308.3424

W. Dapp and M. H. Müser,

**Towards time-dependent, non-equilibrium charge-transfer force fields,**

Eur. Phys. J. B **86**, 337 (2013); (accepted version).

DOI: 10.1140/epjb/e2013-40047-x

L. Pastewka, N. Prodanov, B. Lorenz, M. H. Müser, M. O. Robbins, and B. N. J. Persson,

**Finite-size effect in the interfacial stiffness of rough elastic contacts ,
**Phys. Rev. E

DOI: 10.1103/PhysRevE.87.062809

N. Prodanov, C. Gachot, A. Rosenkranz, F. Mücklich, and M. H. Müser,

** Contact mechanics of laser-textured surfaces,**

Tribol. Lett. **50**, 41-48 (2013); (accepted version).

DOI: 10.1007/s11249-012-0064-z

C. Gachot, A. Rosenkranz, L. Reinert, E. Ramos-Moore, N. Souza, M. H. Müser and F. Mücklich,

**Dry friction between laser-patterned surfaces: Role of alignment, structural wavelength and surface chemistry,**

Tribol. Lett. **49**, 193-202 (2013); (accepted version).

DOI: 10.1007/s11249-012-0057-y

Sissi de Beer and Martin H. Müser,

**Viewpoint: Surface folds make tears and chips**,

Physics **5**, 100 (2012).

DOI: 10.1103/Physics.5.100.

W. B. Dapp, A. Lücke, B. N. J. Persson, and M. H. Müser,

**Self-affine elastic contacts: percolation and leakage **

Phys. Rev. Lett. **108**, 244301 (2012); (accepted version).

DOI: 10.1103/PhysRevLett.108.244301

M. H. Müser,

**The chemical hardness of molecules and the band gap of solids within charge equilibration formalisms ,
** Eur. Phys. J. B

DOI: 10.1140/epjb/e2012-21081-8.

M. H. Müser,

**The velocity dependence of kinetic friction in the Prandtl-Tomlinson model,**

Phys. Rev. B **84**, 125419 (2011); (accepted version), DOI: 10.1103/PhysRevB.84.125419

S. B. Ramisetti, C. Campana, G. Anciaux, J.-F. Molinari, M. H. Müser, and M. O. Robbins,

**Autocorrelation functions for contour cuts through self-affine surfaces ,**

J. Phys.: Condens. Matt.

R. A. Nistor, G. J. Martyna, D. M. Newns, C. C. Tsuei, and M. H. Müser,

**Ab initio theory of the pseudogap in cuprate superconductors driven by C4 symmetry breaking,**

Phys. Rev. B **81**, 224301 (accepted version), DOI: 81.224301/PhysRevB.81.224301

D. Shakhvorostov and M. H. Müser,

**Effect of dopant size and dopant concentration on the crystallization pressure of phase change materials: The role of local order and non-local interactions**,

EPL **93**, 36002 (2011); (submitted version).

C. Campana, B. N. J. Persson, and M. H. Müser,

**Transverse and normal interfacial stiffness of solids with randomly rough surfaces,**

J. Phys.: Condens. Matter 23, 085001 (2011) (accepted version).

DOI information: stacks.iop.org/JPhysCM/23/085001.

H. Mohammadi and M. H. Müser,

**The friction of wrinkles**

Phys. Rev. Lett. **105**, 224301 (2010), (accepted version), DOI: 10.1103/PhysRevLett.105.224301

D. Shakhvorostov, M. A. Nicholls, P. R. Norton, and M. H. Müser,

**Mechanical properties of zinc and calcium phosphates: Structural insights and relevance to anti-wear functionality**,

Eur. Phys. J. B **76**, 347-352 (2010) (submitted version), DOI: 10.1140/epjb/e2010-00193-3

D. Shakhvorostov, P. R. Norton, and M. H. Müser,

**A gold marker technique revealing phase-specific wear and sub-surface deformation with nanometer resolution**,

Adv. Mater. **22**, 2814 (2010) (accepted version), DOI: 10.1002/adma.201000609

M. H. Müser,

**Rationalizing phase change materials from elementary principles**,

Eur. Phys. J. B 74, 291-302 (2010) (accepted version), DOI: (10.1140/epjb/e2010-00072-y)

M. H. Müser and D. Shakhvorostov,

**Why thick can be slick**, (invited commentary)

Science 328, 52-53 (2010) (original), DOI: 10.1126/science.1188086

M. H. Müser,

** First principles-based theory of collective creep ** (invited commentary)

Proc. Natl. Acad. Sci. USA **107**, 1257-1258 (2010), DOI: 10.1073/pnas.0914458107

L.-T. Kong, C. Denniston, and M. H. Müser,

** The crucial role of chemical detail for slip boundary conditions: Molecular dynamics simulations of linear oligomers between sliding aluminium surfaces **,

Model. Simul. Mater. Sc. Eng.**18**, 034004 (2010); doi (10.1088/0965-0393/18/3/034004); (accepted version).

Y. Mo, M. H. Müser, and I. Szlufarska,

**Origin of the isotope effect on solid friction**,

Phys. Rev. B **80**, 155438 (2009). (accepted version).

DOI information: 10.1103/PhysRevB.80.155438.

L. T. Kong, C. Denniston, M. H. Müser, and Y. Qi,

**Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum, **

Phys. Chem. Chem. Phys. **11**, 10195-10203 (2009), accepted version.

DOI information: 10.1039/B906874K.

D. Shakhvorostov, M. H. Müser, Y. Song, and P. R. Norton,

**Smart materials behaviour in phosphates: Role of hydroxyl groups and relevance to antiwear films, **

J. Chem. Phys. **131**, 044704 (2009); accepted version, DOI:10.1063/1.3182854

D. Shakhvorostov, R. A. Nistor, L. Krusin-Elbaum, G. J. Martyna, D. M. Newns, B. G. Elmegreen, X. Liu, Z. E. Hughes, S. Paul, C. Cabral Jr., S. Raoux, D. B. Shrekenhamer, D. N. Basov, Y. Song, and M. H. Müser,

** Evidence for electronic gap-driven metal-semiconductor transition in phase-change materials, **

Proc. Natl. Acad. Sci. USA **106**, 10907-10911 (2009).

DOI information: 10.1073/pnas.0812942106.

A. Perez, M. E. Tuckerman, and M. H. Müser,

** A comparative study of the centroid and ring polymer molecular dynamics methods for approximating quantum time correlation functions from path integrals,**

J. Chem. Phys. **130**, 184105 (2009); accepted version, DOI:10.1063/1.3126950.

R. A. Nistor and M. H. Müser,

** Dielectric properties of solids in the regular and split-charge equilibration formalisms, **

Phys. Rev. B **79** 104303 (2009); submitted version.

DOI information: 10.1103/PhysRevB.79.104303.

A. Jones, A. Thomas, J. Crain, M. H. Müser, and G. J. Martyna,

** A norm-conserving diffusion Monte Carlo method and diagrammatic expansion of interacting Drude oscillators: Application to solid xenon, **

Phys. Rev. B **79**, 144119 (2009); submitted version.

DOI information: 10.1103/PhysRevB.79.144119.

D. Shakhvorostov, M. H. Müser, N. J. Mosey, Y. Song and P. R. Norton,

** Correlating cation coordination, stiffness, phase transition pressures, and smart materials behavior in metal phosphates, **

Phys. Rev. B **79**, 094107 (2009); submitted version, DOI:10.1103/PhysRevB.79.094107.

L. T. Kong, G. Bartels, C. Campana, C. Denniston, and M. H. Müser,

** Implementation of Green’s function molecular dynamics: an extension to LAMMPS, **

Comput. Phys. Comm. **180**, 1004-1010 (2009); ( submitted version),

DOI information: 10.1016/j.cpc.2008.12.035.

M. H. Müser,

** How static is static friction? ** (invited commentary)

Proc. Natl. Acad. Sci. USA **105**, 13187-13188 (2008), (original), DOI:10.1073/pnas.0807273105.

C. Campana, M. H. Müser, and M. O. Robbins,

** Elastic contact between self-affine surfaces: Comparison of numerical stress and contact correlation fucntions with analytic predictions, **

J. Phys.: Condens. Matter **20**, 354013 (2008). Download preprint or http://arXiv.org/abs/0804.0062, DOI: 10.1088/0953-8984/20/35/354013

D. Mukherji, G. Bartels, and M. H. Müser,

** Scaling laws of single polymer dynamics near attractive surfaces, **

Phys. Rev. Lett. **100**, 068301 (2008)

accepted version, supplementary material,

DOI:10.1103/PhysRevLett.100.068301

M. H. Müser,

** A rigorous, field-theoretical approach to the contact mechanics of rough, elastic solids, **

Phys. Rev. Lett. **100**, 055504 (2008), accepted version, mathematical appendix.

D. Shakhvorostov, M. H. Müser, N. J. Mosey, D. J. Munoz-Paniagua, G. Pereira, Y. Song, M. Kasrai, and P. R. Norton,

**On the pressure-induced loss of crystallinity in zinc- and calcium-phosphates,**

J. Chem. Phys. **128**, 074706 (2008) accepted version.

C. Campana, M. H. Müser, C. Denniston, Y. Qi, and T. A. Perry,

**Elucidating the contact mechanics of aluminum silicon surfaces with Green’s function molecular dynamics, **

J. Appl. Phys. **102**, 113511 (2007) accepted version.

N. J. Mosey and M. H. Müser,

** Atomistic modeling of friction, **

Rev. Comp. Chem. ** 25**, 67-124 (2007),

K. B. Lipkowitz, R. Larter, and T. R. Cundari, Eds., Wiley-VCH, New York

Available upon request.

D. Mukherji and M. H. Müser,

** Glassy dynamics, aging in mobility, and structural relaxation of strongly adsorbed polymer films: Corrugation or confinement?, **

Macromolecules **40**, 1754 – 1762 (2007) (accepted version).

C. Campana and M. H. Müser,

** Contact mechanics of real vs. randomly rough surfaces: A Green’s function molecular dynamics study, **

Europhys. Lett. **77**, 38005 (2007) (accepted version).

K. Binder, D. Herzbach, J. Horbach, and M. H. Müser,

** Computer simulations of undercooled fluids and glasses, **

in *Materials for Tomorrow*, Eds. S. Gemming, M. Schreiber, and J.-B. Suck (Eds.), pp. 1-32 (Springer, Berlin, 2007).

M. H. Müser,

** Theoretical Aspects of Superlubricity, **

in * Fundamentals of Friction and Wear on the Nanoscale*, E. Gnecco and E. Meyer (Eds.), pp. 177-200 (Springer, Berlin, 2007)

M. H. Müser,

** Theory and simulation of friction and lubrication, **

Lecture Notes in Physics **704**, 65-104 (Springer, Berlin, 2006). (reprint, 3.5M).

N. J. Mosey, T. K. Woo, M. Kasrai, P. R. Norton, G. M. Bancroft, and M. H. Müser,

Interpretation of experiments on ZDDP anti-wear films through pressure-induced cross-linking,

Tribol. Lett. ** 24**, 105-114 (2006). (preprint).

R. A. Nistor, J. G. Polihronov, M. H. Müser, and N. J. Mosey,

**A generalization of the charge equilibration method for non-metallic materials,**

J. Chem. Phys. **125**, 094108 (2006). (accepted version); (auxiliary electronic material).

C. Campana and M. H. Müser,

** Practical Green’s function approach to the simulation of elastic, semi-infinite solids, **

Phys. Rev. B **74**, 075420 (2006) (accepted version).

selected for VJ Nanoscale Sci. & Technol., Vol. **14**, Issue 10, 2006.

D. Mukherji and M. H. Müser,

**Possible explanation of the lambda-shape anomaly in polymer surface diffusion,**

Phys. Rev. E **74**, 010601 (2006). (accepted version).

B. Fraser, C. Denniston, and M. H. Müser,

** On the orientation of lamellar block copolymer phases under shear, **

J. Chem. Phys. **124**, 104902 (2006) (preprint).

D. Herzbach and M. H. Müser,

** Piezoelectric coefficients by molecular dynamics simulations in the constant stress ensemble: A case study of quartz, **

Comput. Phys. Comm. ** 174 **, 17-23 (2006).

(original article and web-article from CPC, preprint.)

M. H. Müser,

** Reibung ohne Kontakt, **

Physik Journal **5** (Nr. 7), 21-22 (2006).

D. Herzbach, K. Binder, and M. H. Müser,

**Comparison of model potentials for molecular dynamics simulations of silica,**

J. Chem. Phys. **123**, 124711 (2005). (preprint).

N. J. Mosey, T. K. Woo, and M. H. Müser,

** Energy dissipation via quantum chemical hysteresis during high-pressure compression: A first-principles molecular dynamics study of phosphates,**

Phys. Rev. B **72**, 054124 (2005) (preprint).

N. J. Mosey, M. H. Müser, and T. K. Woo,

**Molecular mechanisms for the functionality of lubricant additives, **

Science **307**, 1612-1615 (2005); (full version / abstract only).

In the science media:

M. H. Müser and C. Campana,

** A theoretical and computational study of superlubricity and the role of the roughness exponent, ** in * Proceedings WTC2005 World Tribology Congress III * (Eds. R.S.Cowan, J.Tichy, S.Gunsel, J.Knight), paper WTC2005-63868; ASME, New York, NY, 2005. (accepted version).

F. R. Krajewski and M. H. Müser,

** Many-body quantum dynamics by adiabatic path-integral molecular dynamics: Disordered Frenkel Kontorova models, **

Comput. Phys. Comm. **169**, 426-429 (2005). (preprint).

F. R. Krajewski and M. H. Müser,

** Quantum dynamics in the highly discrete, commensurate Frenkel Kontorova model: A path-integral molecular dynamics study,**

J. Chem. Phys. 122, 124711 (2005). (preprint).

B. Fraser, C. Denniston, and M. H. Müser,

** Diffusion, elasticity, and shear flow in self-assembled block copolymers: A molecular dynamics study,**

J. Pol. Sci. B **43**, 969-981 (2005). (submitted version).

D. A. Aruliah, M. H. Müser, and U. D. Schwarz,

** Calculations of the threshold force and threshold power to move adsorbed nanoparticles,**

Phys. Rev. B ** 71**, 085406 (2005); (submitted version).

selected for VJ Nanoscale Sci. & Technol., Vol. **11**, Issue 7, 2005.

C. Campana and M. H. Müser,

**On finite-size effects in the simulation of high-pressure, quartz-like structures,**

High-Press. Res. **24**, 517-523 (2004). (preliminary version).

C. Campana, M. H. Müser, J. S. Tse, D. Herzbach, and P. Schöffel,

** On the irreversibility of the pressure-induced phase transition of quartz and the relation between three hypothetical post-quartz phases, **

Phys. Rev. B **70**, 224101 (2004); (submitted version).

M. H. Müser,

** Structural lubricity: Role of dimension and symmetry, **

Europhys. Lett. **66**, 97-103 (2004); cond-mat/0311182.

F. R. Krajewski and M. H. Müser,

** Quantum creep and quantum creep transitions in 1D sine-Gordon chains, **

Phys. Rev. Lett. **92**, art. no. 030601 (2004); cond-mat/0305050.

M. H. Müser,

** Lubricants under high local pressure: Liquids act like solids,**

Mat.-wiss. u. Werkstofftech. **35**, 603-609 (2004).

M. H. Müser,

** Sliding-induced non-equilibrium in confined systems,**

Mat. Res. Soc. Symp. Proc. **790**, T2.2.1-T2.2.11 (2004); (preprint).

M. H. Müser and M. Aichele,

** Nature of instabilities in boundary lubricants and their effect on kinetic friction,**

in * Dynamics and Friction at Sub-Micron Confining Systems, * (ACS Symposium Series **882**, Eds. Y. Braiman, J.M. Drake, F. Family, and J. Klafter (Oxford University Press, Oxford, 2004).

M. H. Müser,

** Wie geschmiert: Reibung in der Nanowelt,**

Physik Journal **3** (Nr. 6), 17-18 (2004).

M. H. Müser and M. O. Robbins,

** Atomistic computer simulations of friction between solids,**

in * Nanotechnology Handbook *, pp. 717-738

Ed. B. Bhushan (Springer, Berlin, 2004).

T. Kreer, K. Binder, and M. H. Müser,

** Friction between polymer brushes in good solvent conditions: Steady-state sliding versus transient behavior, **

Langmuir ** 19**, 7551-7559 (2003).

M. H. Müser,

** Statistische Mechanik der Reibung und die Amontons’schen Gesetze,**

Physik Journal **2** (Nr. 9), 43-48 (2003); (preprint).

M. Aichele and M. H. Müser,

** Kinetic friction and atomistic instabilities in boundary-lubricated systems, **

Phys. Rev. E ** 68** 016125:1-14 (2003); cond-mat/0306091.

M. H. Müser, M. Urbakh, and M. O. Robbins,

** Statistical mechanics of static and low-velocity kinetic friction, **

Adv. Chem. Phys. ** 126**, 187-272 (2003). Available upon request.

M. H. Müser and P. Schöffel,

** Comment on: “High-pressure elasticity of alpha-quartz: Instability and ferroelastic transition”,**

Phys. Rev. Lett. ** 90**, art. nr. 079701 (2003); cond-mat/0009379.

T. Kreer and M. H. Müser,

** On the tribology and rheology of polymer brushes in good solvent conditions: A molecular dynamics study, **

Wear ** 254**, 827-831 (2003).

M. H. Müser,

** Average structure vs. real structure: Molecular dynamics studies of silica, **

in * Particle Scattering, X-Ray Diffraction, and Microstructure of Solids and Liquids *, Lecture Notes in Physics Vol. 610, pp. 75-100, K. A. Gernoth and M. L. Ristig (eds.), (Springer, Berlin, 2003); (preprint).

M. H. Müser,

** Atomistic simulations of solid friction, **

(invited chapter for) Lecture Notes in Physics Vol. 605, * Bridging the Time Scales: Molecular Simulations for the Next Decade * (Springer, Berlin, 2002); (pdf-preprint).

M. H. Müser,

** Nature of mechanical instabilities and their effect on kinetic friction, **

Phys. Rev. Lett.** 89**, art. nr. 224301 (2002); cond-mat/0204395.

T. Kreer, M. H. Müser and K. Binder,

** Frictional drag between polymer bearing surfaces,**

Comput. Phys. Comm. ** 147**, 358-361 (2002).

M. H. Müser,

** On new efficient algorithms for PIMC and PIMD,**

Comput. Phys. Comm. ** 147**, 83-86 (2002).

M. H. Müser,

** Towards an atomistic understanding of solid friction by computer simulations,**

Comput. Phys. Comm. ** 146**, 54-62 (2002).

F. Krajewski and M. H. Müser,

** Comparison of two non-primitive methods for path integral simulations: Higher-order corrections vs. an effective propagator approach, **

Phys. Rev. B **65**, 174304 (2002); preprint: cond-mat/0108183.

M. H. Müser and E. Luijten,

** On quantum effects at the liquid fluid transition in Helium, **

J. Chem. Phys. **116**, 1621-1628 (2002); cond-mat/0105283.

T. Kreer, M. H. Müser, K. Binder, and J. Klein,

** On frictional drag mechanisms between polymer bearing surfaces, **

Langmuir ** 17**, 7804 (2001).

M. H. Müser and K. Binder,

** Local order in beta-quartz and the displacive nature of the alpha-beta transition in quartz: Molecular dynamics studies in the constant stress ensemble,**

Phys. Chem. Miner. **28**, 746-755 (2001).

M. H. Müser,

** Tribological behavior of very thin confined films,**

Mat. Res. Soc. Symp. Proc. **651**, T4.8.1-T4.8.6 (2001); cond-mat/0012100.

P. Schöffel and M. H. Müser,

** Elastic constants of quantum solids by path integral simulations,**

Phys. Rev. B **63**, 224108 (2001); cond-mat/0009379 .

L. Wenning and M. H. Müser,

** Friction laws for elastic nano-scale contacts,**

Europhys. Lett. **54**, 693-699 (2001); cond-mat/0010396.

M. H. Müser,

** Material properties of quartz below the Debye temperature:
A path-integral molecular dynamics study,**

J. Chem. Physics