Condensed Matter Theory Group (CMT)
Scientific Publications


  • Absence of long-range order in the frustrated magnet SrDy2O4 due to trapped defects from a dimensionality crossover Gauthier N, Fennell A, Prévost B, Uldry AC, Delley B, Sibille R, Désilets-Benoit A, Dabkowska HA, Nilsen GJ, Regnault LP, White JS, Niedermayer C, Pomjakushin V, Bianchi AD, Kenzelmann M
    PHYSICAL REVIEW B 95, 134430 (2017).
    DOI: 10.1103/PhysRevB.95.134430
  • Absence of many-body localization in a continuum Gornyi IV, Mirlin AD, Müller M, Polyakov DG
    ANNALEN DER PHYSIK -, 1600365 (2017).
    DOI: 10.1002/andp.201600365
  • Comparison of experimental and theoretical results for the structure and elastic properties of moganite Grimmer H, Delley B
    DOI: 10.1515/zkri-2016-1997
  • Direct observation of enhanced magnetism in individual size- and shape-selected 3d transition metal nanoparticles Kleibert Armin, Balan Ana, Yanes Rocio, Derlet Peter M, Vaz C A F, Timm Martin, Fraile Rodriguez Arantxa, Beche Armand, Verbeeck Jo, Dhaka R S, Radovic Milan, Nowak Ulrich, Nolting Frithjof
    PHYSICAL REVIEW B 95, 195404 (2017).
    DOI: 10.1103/PhysRevB.95.195404
  • Doping Dependence of Collective Spin and Orbital Excitations in the Spin-1 Quantum Antiferromagnet La2-xSrxNiO4 Observed by X Rays Fabbris G, Meyers D, Xu L, Katukuri VM, Hozoi L, Liu X, Chen ZY, Okamoto J, Schmitt T, Uldry A, Delley B, Gu GD, Prabhakaran D, Boothroyd AT, van den Brink J, Huang DJ, Dean MPM
    PHYSICAL REVIEW LETTERS 118, 156402 (2017).
    DOI: 10.1103/PhysRevLett.118.156402
  • Interplay between structure and magnetism in the low-dimensional spin system: K(C 8 H 16 O 4 ) 2 CuCl 3 ·H 2 O van Well N, Bolte M, Delley B, Wolf B, Lang M, Schefer J, Rüegg C, Assmus W, Krellner C
    CRYSTENGCOMM 19, 1028 (2017).
    DOI: 10.1039/c6ce02331b
  • The DRF motif of CXCR6 as chemokine receptor adaptation to adhesion Eugenin Eliseo A, Koenen A, Babendreyer A, Schumacher J, Pasqualon T, Schwarz N, Seifert A, Deupi X, Ludwig A, Dreymueller D
    PLOS ONE 12, e0173486 (2017).
    DOI: 10.1371/journal.pone.0173486


  • Backbone NMR reveals allosteric signal transduction networks in the beta1-adrenergic receptor Isogai S, Deupi X, Opitz C, Heydenreich Franziska M, Tsai C, Brueckner F, Schertler Gebhard FX, Veprintsev Dmitry B, Grzesiek S
    NATURE 530, 237 (2016).
    DOI: 10.1038/nature16577
  • Classical impurities and boundary Majorana zero modes in quantum chains Müller M, Nersesyan Alexander A
    ANNALS OF PHYSICS 372, 482 (2016).
    DOI: 10.1016/j.aop.2016.07.025
  • Diverse activation pathways in class A GPCRs converge near the G-protein-coupling region Venkatakrishnan AJ, Deupi X, Lebon G, Heydenreich Franziska M, Flock T, Miljus T, Balaji S, Bouvier M, Veprintsev Dmitry B, Tate Christopher G, Schertler G FX, Babu MMadan
    NATURE 536, 484 (2016).
    DOI: 10.1038/nature19107
  • Out-of-Plane Alignment of Er(trensal) Easy Magnetization Axes Using Graphene Dreiser J, Pacchioni Giulia E, Donati F, Gragnaniello L, Cavallin A, Pedersen Kasper S, Bendix J, Delley B, Pivetta M, Rusponi S, Brune H
    ACS Nano 10, 2887 (2016).
    DOI: 10.1021/acsnano.5b08178
  • SAS-6 engineering reveals interdependence between cartwheel and microtubules in determining centriole architecture Hilbert Manuel, Noga Akira, Frey Daniel, Hamel Virginie, Guichard Paul, Kraatz Sebastian H W, Pfreundschuh Moritz, Hosner Sarah, Flueckiger Isabelle, Jaussi Rolf, Wieser Mara M, Thieltges Katherine M, Deupi Xavier, Mueller Daniel J, Kammerer Richard A, Goenczy Pierre, Hirono Masafumi, Steinmetz Michel O
    NATURE CELL BIOLOGY 18, 393-+ (2016).
    DOI: 10.1038/ncb3329
  • Structural role of the T94I rhodopsin mutation in congenital stationary night blindness Singhal Ankita, Guo Ying, Matkovic Milos, Schertler Gebhard, Deupi Xavier, Yan Elsa C Y, Standfuss Joerg
    EMBO REPORTS 17, 1431-1440 (2016).
    DOI: 10.15252/embr.201642671
  • Thermalization and many-body localization in systems under dynamic nuclear polarization De Luca A, Rodríguez-Arias I, Müller M, Rosso A
    PHYSICAL REVIEW B 94, 014203 (2016).
    DOI: 10.1103/PhysRevB.94.014203


  • A Molecular Pharmacologist's Guide to G Protein-Coupled Receptor Crystallography Piscitelli CL, Kean J, de Graaf C, Deupi X
    MOLECULAR PHARMACOLOGY 88, 536 (2015).
    DOI: 10.1124/mol.115.099663
  • Anderson localization and the topology of classifying spaces Morimoto T, Furusaki A, Mudry C
    PHYSICAL REVIEW B 91, 235111 (2015).
    DOI: 10.1103/PhysRevB.91.235111
  • Batch crystallization of rhodopsin for structural dynamics using an X-ray free-electron laser Wu W, Nogly P, Rheinberger J, M Kick L, Gati C, Nelson G, Deupi X, Standfuss J, Schertler G, Panneels V
    DOI: 10.1107/S2053230X15009966
  • Breakdown of the topological classification Z for gapped phases of noninteracting fermions by quartic interactions Morimoto T, Furusaki A, Mudry C
    PHYSICAL REVIEW B 92, 125104 (2015).
    DOI: 10.1103/PhysRevB.92.125104
  • Crystal size effect in two dimensions ? Influence of size and shape Maaß R, Volkert CA, Derlet PM
    SCRIPTA MATERIALIA 102, 27 (2015).
    DOI: 10.1016/j.scriptamat.2015.02.006
  • Dynamics and Correlations among Soft Excitations in Marginally Stable Glasses Yan L, Baity-Jesi M, Müller M, Wyart M
    PHYSICAL REVIEW LETTERS 114, 247208 (2015).
    DOI: 10.1103/PhysRevLett.114.247208
  • Dynamics in many-body localized quantum systems without disorder Schiulaz M, Silva A, Müller M
    PHYSICAL REVIEW B 91, 184202 (2015).
    DOI: 10.1103/PhysRevB.91.184202
  • Fractional (Chern and topological) insulators Neupert T, Chamon C, Iadecola T, Santos L, Mudry C
    PHYSICA SCRIPTA T164, 014005 (2015).
    DOI: 10.1088/0031-8949/2015/T164/014005
  • In situ measurements of a homogeneous to heterogeneous transition in the plastic response of ion-irradiated ?111? Ni microspecimens Zhao X, Strickland Daniel J, Derlet Peter M, He M, Cheng Y, Pu J, Hattar K, Gianola Daniel S
    ACTA MATERIALIA 88, 121 (2015).
    DOI: 10.1016/j.actamat.2015.01.007
  • Probing Galpha_i1 protein activation at single?amino acid resolution Sun D, Flock T, Deupi X, Maeda S, Matkovic M, Mendieta S, Mayer D, Dawson R, Schertler G, Babu M, Veprintsev D
    DOI: 10.1038/nsmb.3070
  • Rate-dependent shear-band initiation in a metallic glass Tönnies D, Samwer K, Derlet PM, Volkert CA, Maaß R
    APPLIED PHYSICS LETTERS 106, 171907 (2015).
    DOI: 10.1063/1.4919134
  • Surface Aligned Magnetic Moments and Hysteresis of an Endohedral Single-Molecule Magnet on a Metal Westerstroem Rasmus, Uldry Anne-Christine, Stania Roland, Dreiser Jan, Piamonteze Cinthia, Muntwiler Matthias, Matsui Fumihiko, Rusponi Stefano, Brune Harald, Yang Shangfeng, Popov Alexey, Buechner Bernd, Delley Bernard, Greber Thomas
    PHYSICAL REVIEW LETTERS 114, 087201 (2015).
    DOI: 10.1103/PhysRevLett.114.087201
  • TMalphaDB and TMbetaDB: web servers to study the structural role of sequence motifs in alpha-helix and beta-barrel domains of membrane proteins Perea M, Lugtenburg I, Mayol E, Cordomí A, Deupí X, Pardo L, Olivella M
    BMC BIOINFORMATICS 16, 266 (2015).
    DOI: 10.1186/s12859-015-0699-5
  • Thermodynamic phase transitions in a frustrated magnetic metamaterial Anghinolfi L, Luetkens H, Perron J, Flokstra MG, Sendetskyi O, Suter A, Prokscha T, Derlet PM, Lee SL, Heyderman LJ
    NATURE COMMUNICATIONS 6, 8278 (2015).
    DOI: 10.1038/ncomms9278
  • Universal power-law strengthening in metals? Derlet PM, Maaß R
    SCRIPTA MATERIALIA 109, 19 (2015).
    DOI: 10.1016/j.scriptamat.2015.07.009


  • A probabilistic explanation for the size-effect in crystal plasticity Derlet PM, Maaß R
    PHILOSOPHICAL MAGAZINE 95, 1829 (2014).
    DOI: 10.1080/14786435.2014.932502
  • Accessing topological order in fractionalized liquids with gapped edges Iadecola T, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 90, 205115 (2014).
    DOI: 10.1103/PhysRevB.90.205115
  • Coronin 1 Regulates Cognition and Behavior through Modulation of cAMP/Protein Kinase A Signaling Dalva M, Jayachandran R, Liu X, BoseDasgupta S, Müller P, Zhang C, Moshous D, Studer V, Schneider J, Genoud C, Fossoud C, Gambino F, Khelfaoui M, Müller C, Bartholdi D, Rossez H, Stiess M, Houbaert X, Jaussi R, Frey D, Kammerer Richard A, Deupi X, de Villartay J, Lüthi A, Humeau Y, Pieters J
    PLOS BIOLOGY 12, e1001820 (2014).
    DOI: 10.1371/journal.pbio.1001820
  • Density functional calculations of polysynthetic Brazil twinning in a-quartz. Corrigenda und addenda Grimmer H, Delley B
  • Direct Observation of Magnetic Metastability in Individual Iron Nanoparticles Balan A, Derlet PM, Fraile Rodriguez A, Bansmann J, Yanes R, Nowak U, Kleibert A, Nolting F
    PHYSICAL REVIEW LETTERS 112, 107201 (2014).
    DOI: 10.1103/PhysRevLett.112.107201
  • Effective field theory for the bulk-edge correspondence in a two-dimensional Z2 topological insulator with Rashba interactions Gomes Pedro RS, Huang P, Chamon C, Mudry C
    PHYSICAL REVIEW B 90, 115144 (2014).
    DOI: 10.1103/PhysRevB.90.115144
  • Evidence for SrHo2O4 and SrDy2O4 as model J(1)-J(2) zigzag chain materials Fennell A, Pomjakushin V Y, Uldry A, Delley B, Prevost B, Desilets-Benoit A, Bianchi A D, Bewley R I, Hansen B R, Klimczuk T, Cava R J, Kenzelmann M
    PHYSICAL REVIEW B 89, 224511 (2014).
    DOI: 10.1103/PhysRevB.89.224511
  • Fractional Chern Insulators with Strong Interactions that Far Exceed Band Gaps Kourtis S, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW LETTERS 112, 126806 (2014).
    DOI: 10.1103/PhysRevLett.112.126806
  • Functional map of arrestin-1 at single amino acid resolution Ostermaier Martin K, Peterhans C, Jaussi R, Deupi X, Standfuss J
    DOI: 10.1073/pnas.1319402111
  • Independence of Slip Velocities on Applied Stress in Small Crystals Maaß R, Derlet PM, Greer JR
    SMALL 11, 341 (2014).
    DOI: 10.1002/smll.201400849
  • Mixed Dimensionality of Confined Conducting Electrons in the Surface Region of SrTiO3 Plumb N C, Salluzzo M, Razzoli E, Mansson M, Falub M, Krempasky J, Matt C E, Chang J, Schulte M, Braun J, Ebert H, Minar J, Delley B, Zhou K -J, Schmitt T, Shi M, Mesot J, Patthey L, Radovic M
    PHYSICAL REVIEW LETTERS 113, 086801 (2014).
    DOI: 10.1103/PhysRevLett.113.086801
  • Relevance of rhodopsin studies for GPCR activation Deupi X
    Biochimica et Biophysica Acta (BBA) - Bioenergetics 1837, 674 (2014).
    DOI: 10.1016/j.bbabio.2013.09.002
  • Reply to ?Comment on ?Elementary formula for the Hall conductivity of interacting systems' ? Neupert T, Santos L, Chamon C, Mudry C
    PHYSICAL REVIEW B 89, 127102 (2014).
    DOI: 10.1103/PhysRevB.89.127102
  • Retinal proteins ? You can teach an old dog new tricks Heberle J, Deupi X, Schertler G
    Biochimica et Biophysica Acta (BBA) - Bioenergetics 1837, 531 (2014).
    DOI: 10.1016/j.bbabio.2014.02.019
  • Spin-Wave Spectrum of the Quantum Ferromagnet on the Pyrochlore Lattice Lu2V2O7 Mena M, Perry RS, Perring TG, Le MD, Guerrero S, Storni M, Adroja DT, Rueegg C, McMorrow DF
    PHYSICAL REVIEW LETTERS 113, 047202 (2014).
    DOI: 10.1103/PhysRevLett.113.047202
  • Spin-directed network model for the surface states of weak three-dimensional Z2 topological insulators Obuse H, Ryu S, Furusaki A, Mudry C
    PHYSICAL REVIEW B 89, 155315 (2014).
    DOI: 10.1103/PhysRevB.89.155315
  • Symmetry-protected entangling boundary zero modes in crystalline topological insulators Chang P, Mudry C, Ryu S
    Journal of Statistical Mechanics: Theory and Experiment 2014, P09014 (2014).
    DOI: 10.1088/1742-5468/2014/09/P09014
  • Topological BF theory of the quantum hydrodynamics of incompressible polar fluids Tiwari A, Chen X, Neupert T, Santos Luiz H, Ryu S, Chamon C, Mudry C
    PHYSICAL REVIEW B 90, 235118 (2014).
    DOI: 10.1103/PhysRevB.90.235118
  • Wire deconstructionism of two-dimensional topological phases Neupert T, Chamon C, Mudry C, Thomale R
    PHYSICAL REVIEW B 90, 205101 (2014).
    DOI: 10.1103/PhysRevB.90.205101


  • Insights into congenital stationary night blindness based on the structure of G90D rhodopsin Singhal Ankita, Ostermaier Martin K, Vishnivetskiy Sergey A, Panneels Valerie, Homan Kristoff T, Tesmer John J G, Veprintsev Dmitry, Deupi Xavier, Gurevich Vsevolod V, Schertler Gebhard F X, Standfuss Joerg
    EMBO REPORTS 14, 520-526 (2013).
    DOI: 10.1038/embor.2013.44
  • Measuring the quantum geometry of Bloch bands with current noise Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 87, 245103 (2013).
    DOI: 10.1103/PhysRevB.87.245103
  • Molecular dynamics: A stitch in time Deupi X
    NATURE CHEMISTRY 6, 7 (2013).
    DOI: 10.1038/nchem.1832
  • Molecular signatures of G-protein-coupled receptors Venkatakrishnan A J, Deupi Xavier, Lebon Guillaume, Tate Christopher G, Schertler Gebhard F, Babu M Madan
    NATURE 494, 185-194 (2013).
    DOI: 10.1038/nature11896
  • Relation between sequence and structure in membrane proteins Olivella Mireia, Gonzalez Angel, Pardo Leonardo, Deupi Xavier
    BIOINFORMATICS 29, 1589-1592 (2013).
    DOI: 10.1093/bioinformatics/btt249
  • Structure of beta-Adrenergic Receptors Brueckner Florian, Piscitelli Chayne L, Tsai Ching-Ju, Standfuss Joerg, Deupi Xavier, Schertler Gebhard F X
    DOI: 10.1016/B978-0-12-391861-1.00006-X


  • Bulk Electronic Structure of Superconducting LaRu2P2 Single Crystals Measured by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy Razzoli E, Kobayashi M, Strocov VN, Delley B, Bukowski Z, Karpinski J, Plumb NC, Radovic M, Chang J, Schmitt T, Patthey L, Mesot J, Shi M
    PHYSICAL REVIEW LETTERS 108, 257005 (2012).
    DOI: 10.1103/PhysRevLett.108.257005
  • Conserved activation pathways in G-protein-coupled receptors Deupi X, Standfuss J, Schertler G
    DOI: 10.1042/BST20120001
  • Density functional calculations of polysynthetic Brazil twinning in a-quarz Grimmer H, Delley B
    DOI: 10.1107/SO108767312008756
  • Elementary formula for the Hall conductivity of interacting systems Neupert T, Santos L, Chamon C, Mudry C
    PHYSICAL REVIEW B 86, 165133 (2012).
    DOI: 10.1103/PhysRevB.86.165133
  • Enhancing the stability of a fractional Chern insulator against competing phases Grushin Adolfo G, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 86, 205125 (2012).
    DOI: 10.1103/PhysRevB.86.205125
  • Experimental and ab initio investigations of the x-ray absorption near edge structure of orthorhombic LuMnO3 Hu Y, Borca CN, Kleymenov E, Nachtegaal M, Delley B, Janousch M, Dönni A, Tachibana M, Kitazawa H, Takayama-Muromachi E, Kenzelmann M, Niedermayer C, Lippert T, Wokaun A, Schneider CW
    APPLIED PHYSICS LETTERS 100, 252901 (2012).
    DOI: 10.1063/1.4729002
  • Global phase diagram of two-dimensional Dirac fermions in random potentials Ryu S, Mudry C, Ludwig AWW, Furusaki A
    PHYSICAL REVIEW B 85, 235115 (2012).
    DOI: 10.1103/PhysRevB.85.235115
  • Ligands Stabilize Specific GPCR Conformations: But How? Deupi X, Li XD, Schertler GFX
    STRUCTURE 20, 1289-1290 (2012).
    DOI: 10.1016/j.str.2012.07.009
  • Magnetic translation algebra with or without magnetic field in the continuum or on arbitrary Bravais lattices in any dimension Chamon C, Mudry C
    PHYSICAL REVIEW B 86, 195125 (2012).
    DOI: 10.1103/PhysRevB.86.195125
  • Masses and Majorana fermions in graphene Chamon C, Hou C, Mudry C, Ryu S, Santos L
    PHYSICA SCRIPTA T146, 014013 (2012).
    DOI: 10.1088/0031-8949/2012/T146/014013
  • Noncommutative geometry for three-dimensional topological insulators Neupert T, Santos L, Ryu S, Chamon C, Mudry C
    PHYSICAL REVIEW B 86, 035125 (2012).
    DOI: 10.1103/PhysRevB.86.035125
  • Stabilized G protein binding site in the structure of constitutively active metarhodopsin-II Deupi X, Edwards P, Singhal A, Nickle B, Oprian D, Schertler G, Standfuss J
    DOI: 10.1073/pnas.1114089108
  • Structural insights into biased G protein-coupled receptor signaling revealed by fluorescence spectroscopy Rahmeh R, Damian M, Cottet M, Orcel H, Mendre C, Durroux T, Sharma KS, Durand G, Pucci B, Trinquet E, Zwier JM, Deupi X, Bron P, Baneres JL, Mouillac B, Granier S
    DOI: 10.1073/pnas.1201093109
  • Topological Hubbard Model and Its High-Temperature Quantum Hall Effect Neupert T, Santos L, Ryu S, Chamon C, Mudry C
    PHYSICAL REVIEW LETTERS 108, 046806 (2012).
    DOI: 10.1103/PhysRevLett.108.046806


  • A Structural Insight into the Reorientation of Transmembrane Domains 3 and 5 during Family A G Protein-Coupled Receptor Activation Sansuk K, Deupi X, Torrecillas IR, Jongejan A, Nijmeijer S, Bakker RA, Pardo L, Leurs R
    MOLECULAR PHARMACOLOGY 79, 262 (2011).
    DOI: 10.1124/mol.110.066068
  • Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations Shieh CC, Cui XY, Delley B, Stampfl C
    JOURNAL OF APPLIED PHYSICS 109, 083721 (2011).
    DOI: 10.1063/1.3573499
  • Conformation and energetics of benzene adsorbate on SnO2(110) surfaces: A first principles study Viitala M, Cramariuc O, Delley B, Rantala TT
    SURFACE SCIENCE 605, 1563 (2011).
    DOI: 10.1016/j.susc.2011.05.029
  • Counting Majorana zero modes in superconductors Santos L, Nishida Y, Chamon C, Mudry C
    PHYSICAL REVIEW B 83, 104522 (2011).
    DOI: 10.1103/PhysRevB.83.104522
  • Cu/ZnO(0001) under oxidating and reducing conditions: A first-principles survey of surface structures Warschkow O, Chuasiripattana K, Lyle MJ, Delley B, Stampfl C
    PHYSICAL REVIEW B 84, 125311 (2011).
    DOI: 10.1103/PhysRevB.84.125311
  • DFT study on magnetic interaction in an orbitally degenerate Ti3+ dimer complex Suzuki H, Delley B, Satoko C
    DOI: 10.1088/0953-8984/23/37/375502
  • Electronic structure and oxygen vacancies in PdO and ZnO: validation of DFT models Bruska MK, Czekaj I, Delley B, Mantzaras J, Wokaun A
    DOI: 10.1039/c1cp20923j
  • Evolution of the Interfacial Structure of LaAlO3 on SrTiO3 Pauli SA, Leake SJ, Delley B, Bjorck M, Schneider CW, Schleputz CM, Martoccia D, Paetel S, Mannhart J, Willmott PR
    PHYSICAL REVIEW LETTERS 106, 036101 (2011).
    DOI: 10.1103/PhysRevLett.106.036101
  • Fractional Quantum Hall States at Zero Magnetic Field Neupert T, Santos L, Chamon C, Mudry C
    PHYSICAL REVIEW LETTERS 106, 236804 (2011).
    DOI: 10.1103/PhysRevLett.106.236804
  • Fractional topological liquids with time-reversal symmetry and their lattice realization Neupert T, Santos L, Ryu S, Chamon C, Mudry C
    PHYSICAL REVIEW B 84, 165107 (2011).
    DOI: 10.1103/PhysRevB.84.165107
  • Guanidinium Formate Decomposition on the (101) TiO2-Anatase Surface: Combined Minimum Energy Reaction Pathway Calculations and Temperature-Programmed Decomposition Experiments Todorova T, Peitz D, Krocher O, Wokaun A, Delley B
    DOI: 10.1021/jp106523b
  • Light harvesting with multiwall carbon nanotube/silicon heterojunctions Castrucci P, Scilletta C, Del Gobbo S, Scarselli M, Camilli L, Simeoni M, Delley B, Continenza A, De Crescenzi M
    NANOTECHNOLOGY 22, 115701 (2011).
    DOI: 10.1088/0957-4484/22/11/115701
  • Localized quasiholes and the Majorana fermion in fractional quantum Hall state at v=5/2 via direct diagonalization Storni M, Morf RH
    PHYSICAL REVIEW B 83, 195306 (2011).
    DOI: 10.1103/PhysRevB.83.195306
  • Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity Cui XY, Zheng RK, Liu ZW, Li L, Delley B, Stampfl C, Ringer SP
    PHYSICAL REVIEW B 84, 125410 (2011).
    DOI: 10.1103/PhysRevB.84.125410
  • Model for Dissipative Conductance in Fractional Quantum Hall States d'Ambrumenil N, Halperin BI, Morf RH
    PHYSICAL REVIEW LETTERS 106, 126804 (2011).
    DOI: 10.1103/PhysRevLett.106.126804
  • Molecular Basis of Ligand Dissociation in beta-Adrenergic Receptors Gonzalez A, Perez-Acle T, Pardo L, Deupi X
    PLOS ONE 6, e23815 (2011).
    DOI: 10.1371/journal.pone.0023815
  • Optimization of the magnetic potential for alpha-Fe Chiesa S, Derlet PM, Dudarev SL, Van Swygenhoven H
    DOI: 10.1088/0953-8984/23/20/206001
  • Simulating dislocation loop internal dynamics and collective diffusion using stochastic differential equations Derlet PM, Gilbert MR, Dudarev SL
    PHYSICAL REVIEW B 84, 134109 (2011).
    DOI: 10.1103/PhysRevB.84.134109
  • Structural insights into agonist-induced activation of G-protein-coupled receptors Deupi X, Standfuss J
    DOI: 10.1016/
  • Theoretical Insights into the Magnetostructural Correlations in Mn-3-Based Single-Molecule Magnets Atanasov M, Delley B, Neese F, Tregenna-Piggott PL, Sigrist M
    INORGANIC CHEMISTRY 50, 2112 (2011).
    DOI: 10.1021/ic1023482
  • Thermal-activation model for freezing and the elastic robustness of bulk metallic glasses Derlet PM, Maass R
    PHYSICAL REVIEW B 84, 220201 (2011).
    DOI: 10.1103/PhysRevB.84.220201
  • Time-reversal symmetric hierarchy of fractional incompressible liquids Santos L, Neupert T, Ryu SS, Chamon C, Mudry C
    PHYSICAL REVIEW B 84, 165138 (2011).
    DOI: 10.1103/PhysRevB.84.165138


  • A DFT Study of the Energetical and Structural Landscape of the Tetrahedral to Square-Planar Conversion of Tetrahalide Complexes of Copper(II) Atanasov M, Delley B, Reinen D
    DOI: 10.1002/zaac.201000089
  • Ab Initio Calculation of Resonance Raman Cross Sections Based on Excited State Geometry Optimization Gaff JF, Franzen S, Delley B
    JOURNAL OF PHYSICAL CHEMISTRY A 114, 11681 (2010).
    DOI: 10.1021/jp103321x
  • Athermal critical stresses for dislocation propagation in nanocrystalline aluminium Brandl C, Tiwari S, Derlet PM, Van Swygenhoven H
    PHILOSOPHICAL MAGAZINE 90, 977 (2010).
    DOI: 10.1080/14786430903124444
  • Continuously tunable band gap in GaN/AlN (0001) superlattices via built-in electric field Cui XY, Carter DJ, Fuchs M, Delley B, Wei SH, Freeman AJ, Stampfl C
    PHYSICAL REVIEW B 81, 155301 (2010).
    DOI: 10.1103/PhysRevB.81.155301
  • Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface Lyle MJ, Warschkow O, Delley B, Stampfl C
    PHYSICAL REVIEW B 82, 165401 (2010).
    DOI: 10.1103/PhysRevB.82.165401
  • Deconfined fractional electric charges in graphene at high magnetic fields Hou CY, Chamon C, Mudry C
    PHYSICAL REVIEW B 81, 075427 (2010).
    DOI: 10.1103/PhysRevB.81.075427
  • Density dependence of the nu=5/2 energy gap: Experiment and theory Nuebler J, Umansky V, Morf R, Heiblum M, von Klitzing K, Smet J
    PHYSICAL REVIEW B 81, 035316 (2010).
    DOI: 10.1103/PhysRevB.81.035316
  • Density functional study of oxygen on Cu(100) and Cu(110) surfaces Duan X, Warschkow O, Soon A, Delley B, Stampfl C
    PHYSICAL REVIEW B 81, 075430 (2010).
    DOI: 10.1103/PhysRevB.81.075430
  • Energy Landscapes as a Tool to Integrate GPCR Structure, Dynamics, and Function Deupi X, Kobilka BK
    PHYSIOLOGY 25, 293 (2010).
    DOI: 10.1152/physiol.00002.2010
  • Fractional Quantum Hall State at nu=5/2 and the Moore-Read Pfaffian Storni M, Morf RH, Das Sarma S
    PHYSICAL REVIEW LETTERS 104, 076803 (2010).
    DOI: 10.1103/PhysRevLett.104.076803
  • Guanidinium Formate Decomposition on the (101) TiO2-Anatase Surface: Combined Minimum Energy Reaction Pathway Calculations and Temperature-Programmed Decomposition Experiments Todorova T, Peitz D, Kraecher O, Wokaun A, Delley B
    JOURNAL OF CHEMICAL PHYSICS 114, 10.1021 (2010).
  • High-gradient operators in perturbed Wess-Zumino-Witten field theories in two dimensions Ryu S, Mudry C, Ludwig AWW, Furusaki A
    NUCLEAR PHYSICS B 839, 341 (2010).
    DOI: 10.1016/j.nuclphysb.2010.04.012
  • Influence of the g- conformation of Ser and Thr on the structure of transmembrane helices Deupi X, Olivella M, Sanz A, Dolker N, Campillo M, Pardo L
    DOI: 10.1016/j.jsb.2009.09.009
  • Langevin model for real-time Brownian dynamics of interacting nanodefects in irradiated metals Dudarev SL, Gilbert MR, Arakawa K, Mori H, Yao Z, Jenkins ML, Derlet PM
    PHYSICAL REVIEW B 81, 224107 (2010).
    DOI: 10.1103/PhysRevB.81.224107
  • Molecular Crystals: A Test System for Weak Bonding Todorova T, Delley B
    JOURNAL OF PHYSICAL CHEMISTRY C 114, 20523 (2010).
  • Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface Chuasiripattana K, Warschkow O, Delley B, Stampfl C
    SURFACE SCIENCE 604, 1742 (2010).
    DOI: 10.1016/j.susc.2010.06.025
  • Reversible photoswitching between nitrito-N and nitrito-O isomers in trans-[Ru(py)(4)(NO2)(2)] Schaniel D, Mockus N, Woike T, Klein A, Sheptyakov D, Todorova T, Delley B
    DOI: 10.1039/b921723a
  • Superconductivity on the surface of topological insulators and in two-dimensional noncentrosymmetric materials Santos L, Neupert T, Chamon C, Mudry C
    PHYSICAL REVIEW B 81, 184502 (2010).
    DOI: 10.1103/PhysRevB.81.184502
  • The Z(2) network model for the quantum spin Hall effect: two-dimensional Dirac fermions, topological quantum numbers and corner multifractality Ryu S, Mudry C, Obuse H, Furusaki A
    NEW JOURNAL OF PHYSICS 12, 065005 (2010).
    DOI: 10.1088/1367-2630/12/6/065005
  • The bribrational properties of model bulk metallic glasses Derlet PM, Maass R, Loeffler JF
    Materials Research Society Symposium - Proceedings 1224, GG-05-1 (2010).
  • Time dependent density functional theory with DMol(3) Delley B
    DOI: 10.1088/0953-8984/22/38/384208
  • Topological qubits in graphenelike systems Santos L, Ryu SS, Chamon C, Mudry C
    PHYSICAL REVIEW B 82, 165101 (2010).
    DOI: 10.1103/PhysRevB.82.165101
  • Tracking G-protein-coupled receptor activation using genetically encoded infrared probes Ye SX, Zaitseva E, Caltabiano G, Schertler GFX, Sakmar TP, Deupi X, Vogel R
    NATURE 464, 1386 (2010).
    DOI: 10.1038/nature08948
  • Tunnel magnetoresistance in trilayer junctions from first principles: Cr delta-layer doped GaN/AlN/GaN (0001) Cui XY, Delley B, Freeman AJ, Stampfl C
    DOI: 10.1016/j.jmmm.2009.09.060


  • Atomistic Simulations of Dislocations in Confined Volumes Derlet PM, Gumbsch P, Hoagland R, Li J, McDowell DL, Van Swygenhoven H, Wang J
    MRS BULLETIN 34, 184 (2009).
    DOI: 10.1557/mrs2009.50
  • Atomistic calculation of elastic constants of alpha-iron containing point defects by means of magnetic interatomic potentials Chiesa S, Derlet PM, Dudarev SL, Van Swygenhoven H
    DOI: 10.1016/j.jnucmat.2008.12.056
  • Atomistic simulation of a dislocation shear loop interacting with grain boundaries in nanocrystalline aluminium Bitzek E, Brandl C, Weygand D, Derlet PM, Van Swygenhoven H
    DOI: 10.1088/0965-0393/17/5/055008
  • Charge disproportionation in RNiO3 perovskites (R=rare earth) from high-resolution x-ray absorption spectroscopy Medarde M, Dallera C, Grioni M, Delley B, Vernay F, Mesot J, Sikora M, Alonso JA, Martinez-Lope MJ
    PHYSICAL REVIEW B 80, 245105 (2009).
  • Collective Magnetic Excitations in the Spin Ladder Sr14Cu24O41 Measured Using High-Resolution Resonant Inelastic X-Ray Scattering Schlappa J, Schmitt T, Vernay F, Strocov VN, Ilakovac V, Thielemann B, Ronnow HM, Vanishri S, Piazzalunga A, Wang X, Braicovich L, Ghiringhelli G, Marin C, Mesot J, Delley B, Patthey L
    PHYSICAL REVIEW LETTERS 103, 047401 (2009).
    DOI: 10.1103/PhysRevLett.103.047401
  • DFT study of structural and vibrational properties of guanidinium derivatives Todorova T, Krocher O, Delley B
    DOI: 10.1016/j.theochem.2009.04.017
  • Detecting oxygen vacancies in SrTiO3 by 3d transition-metal tracer ions Andreasson BP, Janousch M, Staub U, Todorova T, Delley B, Meijer GI, Pomjakushina E
    PHYSICAL REVIEW B 80, 212103 (2009).
    DOI: 10.1103/PhysRevB.80.212103
  • Dissociation of Water on Anatase TiO2 Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges Posternak M, Baldereschi A, Delley B
    JOURNAL OF PHYSICAL CHEMISTRY C 113, 15862 (2009).
    DOI: 10.1021/jp9032113
  • Evidence for weak electronic correlations in iron pnictides Yang WL, Sorini AP, Chen CC, Moritz B, Lee WS, Vernay F, Olalde-Velasco P, Denlinger JD, Delley B, Chu JH, Analytis JG, Fisher IR, Ren ZA, Yang J, Lu W, Zhao ZX, van den Brink J, Hussain Z, Shen ZX, Devereaux TP
    PHYSICAL REVIEW B 80, 014508 (2009).
    DOI: 10.1103/PhysRevB.80.014508
  • First-principles investigation of Mn delta-layer doped GaN/AlN/GaN (0001) tunneling junctions Cui XY, Delley B, Freeman AJ, Stampfl C
    JOURNAL OF APPLIED PHYSICS 106, 043711 (2009).
    DOI: 10.1063/1.3194790
  • Free energy of a << 110 >> dumbbell interstitial defect in bcc Fe: Harmonic and anharmonic contributions Chiesa S, Derlet PM, Dudarev SL
    PHYSICAL REVIEW B 79, 214109 (2009).
    DOI: 10.1103/PhysRevB.79.214109
  • Masses in graphenelike two-dimensional electronic systems: Topological defects in order parameters and their fractional exchange statistics Ryu S, Mudry C, Hou CY, Chamon C
    PHYSICAL REVIEW B 80, 205319 (2009).
    DOI: 10.1103/PhysRevB.80.205319
  • Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-delta O Soon A, Cui XY, Delley B, Wei SH, Stampfl C
    PHYSICAL REVIEW B 79, 035205 (2009).
    DOI: 10.1103/PhysRevB.79.035205
  • Photogeneration of Nitrosyl Linkage Isomers in Octahedrally Coordinated Platinum Complexes in the Red Spectral Range Schaniel D, Woike T, Behrnd NR, Hauser J, Kramer KW, Todorova T, Delley B
    INORGANIC CHEMISTRY 48, 11399 (2009).
    DOI: 10.1021/ic901392q
  • Quantum confinement effects in gallium nitride nanostructures: ab initio investigations Carter DJ, Puckeridge M, Delley B, Stampfl C
    NANOTECHNOLOGY 20, 425401 (2009).
    DOI: 10.1088/0957-4484/20/42/425401
  • Quenching of bcc-Fe from high to room temperature at high-pressure conditions: a molecular dynamics simulation Belonoshko AB, Derlet PM, Mikhaylushkin AS, Simak SI, Hellman O, Burakovsky L, Swift DC, Johansson B
    NEW JOURNAL OF PHYSICS 11, 093039 (2009).
    DOI: 10.1088/1367-2630/11/9/093039
  • Spectroscopic evidence for preformed Cooper pairs in the pseudogap phase of cuprates Shi M, Bendounan A, Razzoli E, Rosenkranz S, Norman MR, Campuzano JC, Chang J, Mansson M, Sassa Y, Claesson T, Tjernberg O, Patthey L, Momono N, Oda M, Ido M, Guerrero S, Mudry C, Mesot J
    EPL (EUROPHYSICS LETTERS) 88, 27008 (2009).
    DOI: 10.1209/0295-5075/88/27008
  • Spin-glass state and long-range magnetic order in Pb(Fe1/2Nb1/2)O-3 seen via neutron scattering and muon spin rotation Rotaru GM, Roessli B, Amato A, Gvasaliya SN, Mudry C, Lushnikov SG, Shaplygina TA
    PHYSICAL REVIEW B 79, 184430 (2009).
    DOI: 10.1103/PhysRevB.79.184430
  • Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation Fronzi M, Soon A, Delley B, Traversa E, Stampfl C
    JOURNAL OF CHEMICAL PHYSICS 131, 104701 (2009).
    DOI: 10.1063/1.3191784
  • Strain rates in molecular dynamics simulations of nanocrystalline metals Brandl C, Derlet PM, Van Swygenhoven H
    PHILOSOPHICAL MAGAZINE 89, 3465 (2009).
    DOI: 10.1080/14786430903313690
  • The EU programme for modelling radiation effects in fusion reactor materials: An overview of recent advances and future goals Dudarev SL, Boutard JL, Lasser R, Caturla MJ, Derlet PM, Fivel M, Fu CC, Lavrentiev MY, Malerba L, Mrovec M, Nguyen-Manh D, Nordlund K, Perlado M, Schaublin R, Van Swygenhoven H, Terentyev D, Wallenius J, Weygand D, Willaime F
    DOI: 10.1016/j.jnucmat.2008.12.301
  • The magnetic origin of anomalous high-temperature stability of dislocation loops in iron and iron-based alloys Dudarev SL, Derlet PM, Bullough R
    DOI: 10.1016/j.jnucmat.2008.12.303
  • The non-degenerate core structure of a 1/2 < 111 > screw dislocation in bcc transition metals modelled using Finnis-Sinclair potentials: The necessary and sufficient conditions Chiesa S, Gilbert MR, Dudarev SL, Derlet PM, Van Swygenhoven H
    PHILOSOPHICAL MAGAZINE 89, 3235 (2009).
    DOI: 10.1080/14786430903250835
  • The stress-strain response of nanocrystalline metals: A quantized crystal plasticity approach Li L, Anderson PM, Lee MG, Bitzek E, Derlet P, Van Swygenhoven H
    ACTA MATERIALIA 57, 812 (2009).
    DOI: 10.1016/j.actamat.2008.10.035
  • The superspin approach to a disordered quantum wire in the chiral-unitary symmetry class with an arbitrary number of channels Schnyder AP, Mudry C, Gruzberg IA
    NUCLEAR PHYSICS B 822, 424 (2009).
    DOI: 10.1016/j.nuclphysb.2009.06.032
  • Unconventional Fermi surface spin textures in the BixPb1-x/Ag(111) surface alloy Meier F, Petrov V, Guerrero S, Mudry C, Patthey L, Osterwalder J, Dil JH
    PHYSICAL REVIEW B 79, 241408 (2009).
    DOI: 10.1103/PhysRevB.79.241408
  • Variable-charge method applied to study coupled grain boundary migration in the presence of oxygen Elsener A, Politano O, Derlet PM, Van Swygenhoven H
    ACTA MATERIALIA 57, 1988 (2009).
    DOI: 10.1016/j.actamat.2009.01.001
  • Vibrational properties of grain boundaries in nanocrystalline Ni using second moment potentials Derlet PM, Van Petegem S, Van Swygenhoven H
    PHILOSOPHICAL MAGAZINE 89, 3511 (2009).
    DOI: 10.1080/14786430903258200
  • Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation Fronzi M, Piccinin S, Delley B, Traversa E, Stampfl C
    DOI: 10.1039/b901831j
  • [Ru(py)(4)Cl(NO)](PF6)(2)center dot 0.5H(2)O: a model system for structural determination and ab initio calculations of photo-induced linkage NO isomers (vol 65, pg 612, 2009) Cormary B, Malfant I, Valade L, Cointe MBL, Toupet L, Todorova T, Delley B, Schaniel D, Mockus N, Woike T, Fejfarova K, Petricek V, Dusek M
    DOI: 10.1107/S0108768109044899


  • Aluminium adsorption on Ir(111) at a quarter monolayer coverage: A first-principles study Zhang H, Soon A, Delley B, Stampfl C
    APPLIED SURFACE SCIENCE 254, 7655 (2008).
    DOI: 10.1016/j.apsusc.2008.01.160
  • Anisotropic quasiparticle scattering rates in slightly underdoped to optimally doped high-temperature La2-xSrxCuO4 superconductors Chang J, Shi M, Pailhes S, Mansson M, Claesson T, Tjernberg O, Bendounan A, Sassa Y, Patthey L, Momono N, Oda M, Ido M, Guerrero S, Mudry C, Mesot J
    PHYSICAL REVIEW B 78, 205103 (2008).
    DOI: 10.1103/PhysRevB.78.205103
  • Boundary criticality at the Anderson transition between a metal and a quantum spin Hall insulator in two dimensions Obuse H, Furusaki A, Ryu S, Mudry C
    PHYSICAL REVIEW B 78, 115301 (2008).
    DOI: 10.1103/PhysRevB.78.115301
  • Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles Cui XY, Medvedeva JE, Delley B, Freeman AJ, Stampfl C
    PHYSICAL REVIEW B 78, BX10721 (2008).
  • Characterization of a conformationally sensitive TOAC spin-labeled substance P Shafer Aaron M, Nakaie Clovis R, Deupi Xavier, Bennett Vicki J, Voss John C
    PEPTIDES 29, 1919-1929 (2008).
    DOI: 10.1016/j.peptides.2008.08.002
  • Coherent d-wave superconducting gap in underdoped La2-xSrxCuO4 by angle-resolved photoemission spectroscopy Shi M, Chang J, Pailhes S, Norman MR, Campuzano JC, Mansson M, Claesson T, Tjernberg O, Bendounan A, Patthey L, Momono N, Oda M, Ido M, Mudry C, Mesot J
    PHYSICAL REVIEW LETTERS 101, 047002 (2008).
    DOI: 10.1103/PhysRevLett.101.047002
  • Cu-63,Cu-65 NMR and NQR evidence for an unusual spin dynamics in PrCu2 below 100 K Sacchetti A, Weller M, Gavilano JL, Mudliar R, Pedrini B, Magishi K, Ott HR, Monnier R, Delley B, Onuki Y
    PHYSICAL REVIEW B 77, 144404 (2008).
    DOI: 10.1103/PhysRevB.77.144404
  • CuK-edge resonant inelastic x-ray scattering in edge-sharing cuprates Vernay F, Moritz B, Elfimov IS, Geck J, Hawthorn D, Devereaux TP, Sawatzky GA
    PHYSICAL REVIEW B 77, 104519 (2008).
    DOI: 10.1103/PhysRevB.77.104519
  • DFT study of crystalline nitrosyl compounds Delley B
    DOI: 10.1524/zkri.2008.0032
  • Does T* - the temperature that defines the onset of the pseudogap regime in underdoped cuprates - correspond to a phase transition or a crossover? Mesot J, Mudry C
  • Effective spin-1/2 description of transverse-field-induced random fields in dipolar spin glasses with strong single-ion anisotropy Tabei SMA, Vernay F, Gingras MJP
    PHYSICAL REVIEW B 77, 014432 (2008).
    DOI: 10.1103/PhysRevB.77.014432
  • Electron fractionalization for two-dimensional Dirac fermions Chamon C, Hou CY, Jackiw R, Mudry C, Pi SY, Semenoff G
    PHYSICAL REVIEW B 77, 235431 (2008).
    DOI: 10.1103/PhysRevB.77.235431
  • Electronic structure near the 1/8-anomaly in La-based cuprates Chang J, Sassa Y, Guerrero S, Mansson M, Shi M, Pailhes S, Bendounan A, Mottl R, Claesson T, Tjernberg O, Patthey L, Ido M, Oda M, Momono N, Mudry C, Mesot J
    NEW JOURNAL OF PHYSICS 10, 103016 (2008).
    DOI: 10.1088/1367-2630/10/10/103016
  • Evidence for coupling between charge density waves and phonons in two-dimensional rare-earth tritellurides Lavagnini M, Baldini M, Sacchetti A, Castro D, Delley B, Monnier R, Chu JH, Ru N, Fisher IR, Postorino P, Degiorgi L
    PHYSICAL REVIEW B 78, 201101 (2008).
    DOI: 10.1103/PhysRevB.78.201101
  • Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles Carter DJ, Gale JD, Delley B, Stampfl C
    PHYSICAL REVIEW B 77, 115349 (2008).
    DOI: 10.1103/PhysRevB.77.115349
  • Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle Ryzhkov MV, Ivanovskii AL, Delley B
    DOI: 10.1007/s00214-007-0385-4
  • Irrational versus rational charge and statistics in two-dimensional quantum systems Chamon C, Hou CY, Jackiw R, Mudry C, Pi SY, Schnyder AP
    PHYSICAL REVIEW LETTERS 100, 110405 (2008).
    DOI: 10.1103/PhysRevLett.100.110405
  • Microscopic nonequilibrium theory of quantum well solar cells Aeberhard U, Morf RH
    PHYSICAL REVIEW B 77, 125343 (2008).
    DOI: 10.1103/PhysRevB.77.125343
  • Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation Soon A, Wong L, Delley B, Stampfl C
    PHYSICAL REVIEW B 77, 125423 (2008).
    DOI: 10.1103/PhysRevB.77.125423
  • Photogeneration of metastable side-on N-2 linkage isomers in [Ru(NH3)(5)N-2]Cl-2, [Ru(NH3)(5)N-2]Br-2 and [Os(NH3)(5)N-2]Cl-2 Schaniel D, Woike T, Delley B, Boskovic C, Gudel HU
    DOI: 10.1039/b806933f
  • Quantum Hall effect of massless Dirac fermions in a vanishing magnetic field Nomura K, Ryu S, Koshino M, Mudry C, Furusaki A
    PHYSICAL REVIEW LETTERS 100, 246806 (2008).
    DOI: 10.1103/PhysRevLett.100.246806
  • Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111) Zhang H, Soon A, Delley B, Stampfl C
    PHYSICAL REVIEW B 78, 045436 (2008).
    DOI: 10.1103/PhysRevB.78.045436
  • Surface structure of Sn-doped In2O3 (111) thin films by STM Morales EH, He Y, Vinnichenko M, Delley B, Diebold U
    NEW JOURNAL OF PHYSICS 10, 125030 (2008).
  • The Creutz-Taube Complex Revisited: DFT Study of the Infrared Frequencies Todorova T, Delley B
    INORGANIC CHEMISTRY 47, 11269 (2008).
    DOI: 10.1021/ic8018748
  • Wetting of paracetamol surfaces studied by DMol3-COSMO calculations Todorova T, Delley B
    MOLECULAR SIMULATION 34, 1013 (2008).
    DOI: 10.1080/08927020802235672