Publications: Bernard Delley

293: First-principles study on the plutonium ions interaction with diamide molecules in acid solutions; Ryzkov MV Enyashin AN Delley B; Int. J. Quantum Chemistry 2021: https://doi.org/10.1002/qua.26681.
292: Fast full-field modulation transfer function analysis for photographic lens quality assessment; Delley B van den Bergh F; Applied Optics 60 2197-2206 2021.
291: X-ray absorption and x-ray magnetic circular dichroism in bulk and thin films of ferrimagnetic GdTiO3; Aeschlimann R Grisolia MN Sanches-Santolina G Varignon J Choueikani F R Mattana Garcia V Fusil S Fröhlich T Braden M Delley B Varela M Ohresser P Santamaria J Barthelemy A Piamonteze C Bibes M; Phys Rev Mat 5 014407 2021.
290: Observation of plaquette fluctuations in the spin-1/2 honeycomb lattice; Wessler C Roessly B Kramer KW Delley B Waldmann O Keller L Cheptiakov D Braun HB Kenzelmann M; NPJ Quantum Mat 5 85 2020.
289: Density functional theory calculations of merohedric twinning in KLiSO4; Grimmer H Delley B; Z Krist Mat 234 211-217 2019.
288: Adsorption of HPDX and CaHPOx (x=1, ...,4) molecules on anatase TiO2 (001) surfaces; Posternak M Baldereschi A Delley B; Surface Science 679 93-98 2019.
287: Magnetic Phase Diagram of the Triangular Antiferromagnetic Cs2CuCl4-xBrx Mixed System; van Well N Zaharko O Delley B Skoulatos M Georgii R van Smaalen S Ruegg C; ANNALEN DER PHYSIK 530 1800270 2018.
286: Coexistence of magnetic fluctuations and long-range order in the one-dimensional J1-J2 zigzag chain materials BaDy2O4 and BaHo2O4; Prevost B Gauthier N Pomjakushin VY Delley B Walker HC Kenzelmann M Bianchi AD; Physical Review B 98 144428 2018.
285: Magnetic properties of single rare-earth atoms on graphene/Ir(111); Baltic R Donat F Singha A Wäckerlin Dreiser J Delley B Pivetta M Rusponi S Brune H; Physical Review B 98 024412 2018.
284: Element specific determination of the magnetic properties of two macrocyclic tetranuclear 3d-4f complexes with a Cu 3 Tb core by means of X-ray magnetic circular dichroism (XMCD); Balinski K Schneider L Wöllermann J Buling A Joly L Piamonteze C Feltham HLC Brooker S Powell AK Delley B Kuepper K; PhysChemChemPhys 20 21286-21293 2018.
283: Doping-induced superconductivity of ZrB2 and HfB2; Barbero N Shiroka T Delley B Grant T Ott HR Mesot J; Physical Review B 95 094505 2017. DOI: 10.1103/PhysRevB.95.094505
282: Electronic structures of endohedral fullerenes with scandium, titanium and iron atoms and metal-carbon clusters; Ryzhkov MV Medvedeva NI Delley B; Polyhedron 134 376-384 2017.
281: Comparison of experimental and theoretical results for the structure and elastic properties of moganite; Grimmer H Delley B; ZKristCrystMat 232 279-286 2017.
280: Doping dependence of collective spin and orbital excitations in spin-1 quantum antiferromagnet La(2-x)SrxNiO4 observed by X-rays; Fabbris G Meyers DXu L Katukuri VM Hozoi L Liu X Chen ZY Okamoto J Schmitt T Uldry A Delley B Gu GD Prabhakaran D Boothroyd AT vandenBrink J Huang DJ Dean MPM; PhysRevLett 118 156402 2017.
279: Absence of long-range order in the frustrated magnet SrDy 2O 4 due to trapped defects from a dimensionality crossover; Gauthier N Fennell AS Prevost B Uldry AC Delley B Sibille R Desilets-Benoit Dabkowska HA Nilsen G Regnault LP White J Niedermayer C Pomjakushin V Bianchi AD Kenzelmann M; Phys. Rev. B 95 134430 2017.
278: Doping-induced superconductivity of ZrB2 and HfB2; Barbero N Shiroka T Delley B Grant T Machado AJS Fisk Z Ott HR Mesot J; Phys. Rev. B 95 094505 2017.
277: Vibrational spectroscopy of the double complex salt Pd(NH3)(4)(ReO4)(2), a bimetallic catalyst precursor; Thompson ST Lamb HH Delley B Franzen S; SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 173 618-624 2017.
276: Interplay between structure and magnetism in the low-dimensional spin system: K(C8H16O4)2CuCl3.H2O; van Well N Bolte M Delley B Wolf B Lang M Schefer J Rüegg Assmus W Krellner C; CrystEngComm 19 1028-1034 2017.
275: Antiferromagnetic Ordering in the Single-Component Molecular Conductor [Pd(tmdt)2]; Ogura S Idobata Y Zhou B Kobayashi A Takagi R Miyagawa K Kanoda K Kasai H Nishibori E Satoko C Delley B; Inorg Chem 55 7709-7716 2016.
274: Semilocal density functionals and constraint satisfaction; Perdew JP Sun J Martin RM Delley B; Int J Quantum Chem 116 847-851 2016. DOI: 10.1002/qua.2510
273: Out-of-Plane Alignment of Er(trensal) Easy Magnetization Axes Using Graphene; Dreiser J Pacchioni GE Donati F Gragnaniello L Cavallin A Pedersen KS Bendix J Delley B Pivetta M Rusponi S Brune H; ACS Nano 10 2887-2892 2016.
272: Electronic structure and stability of metal-carbon nanoparticles with Cr, Mn, Fe and W impurities; Ryzhkov MV Medvedeva NI Delley B; Polyhedron 109 182-189 2016.
271: The quadrupolar character of the Markovnikov reaction transition state; Franzen S Cochran KH Weng J Bartolotti L Delley B; Chem. Phys. 464 46-54 2016.
270: Molecular adsorption and methanol synthesis on the oxidized Cu/ZnO(0001) surface; Lyle MJ Warschkow O Delley B Stampfl C; Surf. Sci. 641 97-104 2015.
269: Strong antiferromagnetic exchange between manganese phthalocyanine and ferromagnetic europium oxide; Wäckerlin C Donati F Singha A Baltic R Uldry AC Delley B Rusponi S Dreiser J; Chemical Communications 51 12958-12961 2015.
268: Crystal structure and phonon softening in Ca3Ir4Sn13; Mazzone D Gerber S Gavilano JL Sibille R Medarde M Delley B Ramakrisnan M Neugebauer M Regnault LP Chernyshov D Piovano A Fernandez-Diaz TM Keller L Cervellino A Pmjakushina E Conder K Kenzelmann M; Phys. Rev. 92 024101 2015.
267: Influence of the Fermi Surface Morphology on the Magnetic Field-Driven Vortex Lattice Structure Transitions in YBa2Cu3O7-δ : δ=~0 - 0.15; Leos NG White JS Lim JA Gavilano JL Delley B Lemberger L Holmes AT Medarde M Loew T Hinkow V Line C Laver M Dewhurst CD Forgan EM; J. Phys. Soc. Jpn. 84, 044709 2015.
266: Surface aligned magnetic moments and hysteresis of an endohedral single-molecule magnet on a metal; Westerström R Uldry AC Stania R Dreiser J Piamonteze C Muntwiler M Matsui F Rusponi S Brune H Yang S Popov A Büchner B Delley B Greber T; Phys Rev Lett 114, 087201, 2015.
265: Manipulating magnetism in La_0.7Sr_0.3MnO_3 via piezostrain; Heidler J Piamonteze C Chopdekar RV Uribe-Laverde MA Alberca A Buzzi M Uldry AC Delley B Delley Bernhard C Nolting F; Phys Rev B 91, 024406 2015.
264: Density functional calculations of polysynthetic Brazil twinning in alpha-quartz (vol A68, pg 359, 2012); Grimmer H Delley B; Acta Cryst A 70, 682, 2014.
263: Mixed dimensionality of confined conducting electrons in the surface region of SrTiO3; Plumb NC Salluzo M Razzoli E Mansson M Falub M Kemprasky J Matt CE Chang J Schulte M Braun J Ebert H Minar J; Delley B Zhou KJ Schmitt T Shi M Mesot J Patthey L Radovic M; Phys Rev Lett 113 086801 2014.
262: The coupling of tautomerization to hydration in the transition state on the pyrimidine photohydration reaction path; Franzen S Skalski B Bartolotti L B. Delley B; Phys. Chem. Chem. Phys. 16 20164-20174 2014.
261: Why does bromine square palladium off ? An ab initio study of brominated palladium and its nanomorphology; Yoo S-H Lee J-H Delley B Soon A; Phys Chem Chem Phys 16, 18570-18577 2014.
260: Persistence of magnetic order in a highly excited Cu 2+ state in CuO; Staub U de Souza RA Beaud P Möhr-Vorobeva E Ingold G Caviezel A Scanagnoli V Delley B Turner JJ Krupin O Lee WS Chunag YD Patthey LMoore RG Lu D Yi M Kirchmann PS Trigo M Denes P Doering D Hussain Z Shen ZX Prabhakaran D Boothroyd AT Johnson SL; Phys Rev B (rapid communications) 89 220401 2014.
259: Evidence for SrHo 2O 4 and SrDy 2O 4 as model J 1-J 2 zigzag chain materials; Fennell A Pomjakushin VY Uldry A Delley B Prevost B Desilets-Benoit A Bianchi AD Bewley RI Hansen BR Klimczuk T Cava RJ Kenzelmann M; Phys Rev B 89 224511 2014.
258: The effects of mesoscale confinement in Pu clusters and isolated particles; Ryzhkov MV Mirmelstein A Delley B Yu SW Chung BW Tobin JG; J Electron Spectroscopy and Related Phenomena 194, 45-56 2014.
257: CHx adsorption (x=1-4) and thermodynamic stability on the CeO2(111) surface: a first-principles investigation; Fronzi M Piccinin S Delley B Traversa E Stampfl C; RSC Advances 4 12245-12251 2014.
256: Photochemistry of 6-amino-2-azido, 2-amino-6-azido and 2,6-diazido analogues of purine ribonucleosides in aqueous solutions; Komodzinski K Lepczynska J Gdaniec Z Bartolotti L Delley B Franzen S Skalski B; Photochemical & Photobiological Sciences 13 563-573 2014.
255: Soon A Wallman J Delley B Stampfl C; Early transition metal dopants in cuprous oxide: To spin or not to spin. Current Applied Physics, 13(8), 1707-1712, 2013.
254: Enhancing Hydrophilicity of Anatase TiO2 Surfaces by Deposition of Alkaline-Earths: The Case of Ca; Posternak M Berner S Baldereschi A Delley B; J. Phys. Chem. C 117, 26013-26020, 2013.
253: Resonant inelastic x-ray scattering at the Fe L3 edge of the one-dimensional chalcogenide BaFe2Se3 ; Monney C Uldry A Zhou KJ Krzton-Maziopa A Pomjakushina E Strocov VN Delley B Schmitt T; Phys Rev B 88, 165103, 2013.
252: Electronic structure of predicted endohedral fullerenes AnC40 (An = Th-Md); Ryzhkov MV Delley B; Comp Theo Chem, 1013, 70-77, 2013.
251: Molecular Adsorption on Silicon (001): A Systematic Evaluation of Size Effects in Slab and Cluster Models; Tracey D Delley B McKenzie DR Warschkow O; AIP Advances 3, 042117, 2013.
250: Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles; Fair KM Cui XY Li L Shieh CC Zheng RK Liu ZW Delley B Ford MJ Ringer SP Stampfl C ; PRB 87 014102 2013.
249: Source of magnetic anisotropy in quasi-two-dimensional XY {Cu4(tetrenH5)W(CN)8]4.7.2H2O)}n bilayer molecular magnet; Zaharko O Pregelj M Zorko A Podgajny R Gukasov A vanTol J Klokishner SI Ostrovsky S Delley B; PRB 87 024406 2013.
248: Band offsets and polarization effects in wurtzite ZnO/Mg 0.25Zn 0.75O superlattices from first-principles; Weston L Cui XY Delley B Stampfl C ; PRB 86 205322 2012
247: A Resonance Raman Enhancement Mechanism for Axial Vibrational Modes in the Pyridine Adduct of Myoglobin Proximal Cavity Mutant (H93G); Franzen S Brown D Gaff J Delley B; J. Phys. Chem. 116, 10514-10521, 2012.
246: Automatic hot pixel recognition and correction for digital cameras and other pixel detectors; Bernard Delley; Patent: WO2012116862 (A1) -- 2012-09-07 priority numbers EP20110156851 2011-03-03.
245: Spatial structure and stability of Mo_nSi_m nanoparticles, Ryzhkov MV Delley B; Journal of Structural Chemistry 53, 209-214, 2012.
244: 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 ZBukowski Z Karpinski J Plumb NC Radovic M Chang J Schmitt T Patthey L Mesot J Shi M; Phys.Rev.Lett 108, 257005, 2012.
243: Environment-dependent nanomorphology of TiN: Influence of surface vacancies; Lee T Delley B Stampfl C Soon A; Nanoscale 4, 5183-5188, 2012.
242: First principles study of 3d transition metal doped Cu3N; Cui XY Soon A Phillips AE Zheng RK Liu ZW Delley B Ringer SP Stampfl C; J.Mag.Mag.Mat. 324, 3138 2012.
241: 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; Appl. Phys. Lett. 100, 252901 2012.
240: Hardness analysis of cubic metal mononitrides from first principles; Fulcher BD Cui XY Delley B Stampfl C; PRB 85 184106 2012.
239: Density functional calculations of polysynthetic Brazil twinning in alpha-quartz; Grimmer H Delley B; Acta Cryst. A 68, 359-365, 2012.
238: Systematic computation of crystal-field multiplets for x-ray core spectroscopies; Uldry A Vernay F Delley B; PRB 85, 125133 2012.
237: A first-principles study of ultrathin nanofilms of MgO-supported TiN; Zhang RQ Kim CE Delley B Stampfl, C Soon A; PCCP 14, 2462-2467 2012.
236: Electronic structure of endohedral fullerenes An@C28 (An = Th-Md) Ryzhkov MV Ivanovskii Al Delley B; Comp. Th. Chem. 985, 46-52 2012.
235: Geometry electronic structure and magnetic ordering of iron - carbon nanoparticles; Ryzhkov MV Delley B; Theor. Chem. Accounts 131, 1144 2012.
234: Conformation and energetics of benzene adsorbate on SnO(2)(110) surfaces: A first principles study; Viitala M Cramariuc O Delley B Rantala TT; Surf. Sci. 605, 1563-1567, 2011.
233: 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; Phys. Rev. B 84, 125311 2011.
232: DFT study on magnetic interaction in orbitally degenerate Ti3+ dimer complex; Suzuki H Satoko C Delley B; J. Phys. Cond. Mat. 23, 375502 2011.
231: Magic numbers of nanoholes in graphene: Tunable magnetism and semiconductivity; Cui XY Zheng RK Liu ZW Stampfl C Ringer S Delley B Li LI; Phys. Rev. B 84, 125410 2011.
230: Electronic structure and oxygen vacancies in PdO and ZnO: validation of DFT models; Bruska M Czekaj I Delley B Mantzaras J Wokaun A; Phys. Chem. Chem. Phys. 13, 15947-15954 2011.
229: Built-in electric fields and valence band offsets in InN/GaN(0001) superlattices: First-principles investigations; Shieh CC Cui Xy Delley B Stampfl C; J. Appl. Phys. 109, 083721 2011.
228: Theoretical Insights into the Magnetostructural Correlations in Mn3-Based Single-Molecule Magnets; Atanasov M Delley B Neese F Tregenna-Piggott PL and Sigrist M; Inorg. Chem. 50, 2112-2124 2011.
227: Light harvesting with multiwall carbon nanotube/silicon heterojunctions; Castrucci P Sciletta C DelGobbo S Scarselli M Camili L Simeoni M Delley B Continenza A DeCrescenzi M; Nanotechnology 22, 115701, 2011.
226: Evolution of the Interfacial Structure of LaAlO3 on SrTiO3; Pauli SA Leake SJ Delley B Björck M Schneider CW Schlepütz CM Martoccia D Paetel S Mannhart J Willmott PR; Phys. Rev. Lett. 106, 036101, 2011.
225: Guanidinium Formate Decomposition on the (101) TiO2-Anatase Surface: Combined Minimum Energy Reaction Pathway Calculations and Temperature-Programmed Decomposition Experiments; Todorova T Peitz D Kröcher O Wokaun A Delley B; J. Phys. Chem. C, 115, 1195-1203, 2011.
224: Band Gap Engineering of Wurtzite and Zinc-Blende GaN/AlN Superlattices from First Principles; Cui XY Delley B Stampfl C; J. Appl. Phys. 108, 103701, 2010.
223: Reaction intermediates of methanol synthesis and the water-gas-shift reaction on the ZnO(0001) surface; Chuasiripattana K, Warschkow O, Delley B, Stampfl C; Surf. Sci. 604, 1742-1751, 2010.
222: 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; Z. f. Anorg. u. Allg. Chem. 636, 1740-1750, 2010.
221: Ab Initio Calculation of Resonance Raman Cross Sections based on Excited State Geometry Optimization; J. Gaff, S. Franzen and B. Delley; J. Phys. Chem. A 114, 11681-11690, 2010.
220: Molecular Crystals: A Test System for Weak Bonding; T. Todorova and B. Delley; J. Phys. Chem. C 114, 20523-20530, 2010.
219: Coverage and charge-state dependent adsorption of carbon monoxide on the zinc oxide (0001) surface; M. J. Lyle, O. Warschkow, B. Delley and C. Stampfl; Phys. Rev. B 82, 165401, 2010.
218: Time-dependent Density Functional Theory with DMol3; B. Delley; J. Phys. Cond. Mat. 22, 384208, 2010.
217: Continuously tunable bandgap in GaN/AlN (0001) superlattices via built-in electric field; X. Y. Cui, D. J. Carter, M. Fuchs, B. Delley, S.H. Wei, A.J. Freeman and C. Stampfl; Phys. Rev. B 81, 155301, 2010.
216: Reversible photoswitching between nitrito-N and nitrito-O isomers in trans-[Ru(py)4(NO2)2]; D. Schaniel, N. Mockus, Th. Woike, A. Klein, D. Sheptyakov, T. Todorova and B. Delley; Phys. Chem. Chem. Phys. 12, 6171-6178, 2010.
215: Density functional study of oxygen on Cu(100) and Cu(110) surfaces; X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl; Phys. Rev. B 81, 075430, 2010.
214: X.Y. Cui, B. Delley, A.J. Freeman and C. Stampfl; Tunnel magnetoresistance in trilayer junctions from first principles: Cr delta-layer doped GaN/AlN/GaN (0001) , J. Magn. Mag. Mat. 322, 395-399, 2010.
213: M. Fronzi, S. Piccinin, B. Delley, E. Traversa and C. Stampfl; Stability and morphology of cerium oxide surfaces in an oxidizing environment: A first-principles investigation; J. Chem. Phys. 131, 104701, 2009.
212: D. Schaniel, Th. Woike, N.R. Behrnd, J. Hauser, K. Krämer, T.Todorova and B. Delley; Photogeneration of nitrosyl linkage isomers in octahedrally coordinated platinum complexes in the red spectral range, Inorg. Chem. 48, 11399-11406, 2009.
211: D.J. Carter, M. Puckeridge, B. Delley and C. Stampfl, Quantum confinement effects in gallium nitride nanostructures: ab initio investigations, Nanotechnology 20, 425401, 2009.
210: X.Y. Cui, D. Delley, A.J. Freeman and C. Stampfl; First-principles investigation of Mn delta-layer doped GaN/AlN/GaN (0001) tunneling junctions; J. Appl. Phys. 106, 043711, 2009.
209: M. Medarde, C. Dallera, M. Grioni, B. Delley, F. Vernay, J. Mesot, M. Sikora, J. A. Alonso, and M. J. Martínez-Lope; Charge disproportionation in RNiO3 perovskites ( R=rare earth) from high-resolution x-ray absorption spectroscopy, Phys. Rev. B 80, 245105, 2009.
208: T. Todorova, O. Kröcher and B. Delley; DFT study of structural and vibrational properties of guanidinium derivatives; J. Mol. Struc. Theochem 907, 16-21, 2009.
207: M. Posternak, A. Baldereschi and B. Delley; Dissociation of water on anatase TiO₂ nanoparticles: the role of undercoordinated Ti atoms at edges; JPC C 113, 15862-15867, 2009.
206: W. L. Yang, A. P. Sorini, C-C. Chen, B. Moritz, W.-S. Lee, F. Vernay, P. Olalde-Velasco, J. D. Denlinger, B. Delley, J.-H. Chu, J. G. Analytis, I. R. Fisher, Z. A. Ren, J. Yang, W. Lu, Z. X. Zhao, J. van den Brink, Z. Hussain, Z.-X. Shen, and T. P. Devereaux; Evidence for weak electronic correlations in iron pnictides; Phys. Rev. B 80, 014508, 2009.
205: B. Cormary, I. Malfant, L. Valade, M. Buron-Le Cointe, L. Toupet, T. Todorova, B. Delley, D. Schaniel, N. Mockus, T. Woike, K. Fejvarova, V. Petricek and M. Dusek; [Ru(py)4Cl(NO)](PF6)2*1/2H2O a model system for structural determination and ab initio calculations of photoinduced linkage NO isomers; Acta Cryst B 65, 612-623, 2009. and Erratum: Acta Cryst B 65, 612-623, 2009.
204: J.Schlappa, T. Schmitt, F.Vernay, V.N.Strocov, V.Ilacovac, B.Thielemann, H.M. Ronnov, S. Vansishri, A. Piazzalunga, X. Wang, L. Braicovich, G.Ghiringhelli, C. Marin, J. Mesot, B. Delley and L. Patthey; Collective spin excitations in a quantum spin ladder probed by high-resolution resonant inelastic X-ray scattering; Phys. Rev. Lett. 103, 047401, 2009.
203: M. Fronzi, S. Piccinin, B. Delley, E. Traversa and C. Stampfl; Water adsorption on the stoichiometric and reduced CeO2(111) surface: A first-principles investigation; Phys. Chem. Chem. Phys., 11, 9188-9199, 2009.
202: A. Soon, X.Y. Cui, B. Delley, S.H. Wei, and C. Stampfl; Native defect-induced multifarious magnetism in nonstoichiometric cuprous oxide: First-principles study of bulk and surface properties of Cu2-delta O; Phys. Rev. B 79, 035205, 2009.
201: E.H. Morales, Y. He, M. Vinnichenko, B. Delley and U. Diebold; Surface structure of Sn-doped In2O3 (111) thin films by STM; New J. Phys. 10, 125030, 2008.
200: X.Y. Cui, J.E. Medvedeva, B. Delley, A.J. Freeman and C. Stampfl; Built-in electric field assisted spin injection in Cr and Mn delta-layer doped AlN/GaN(0001) heterostructures from first principles ; Phys. Rev. B 78, 245317, 2008.
199: T. Todorova and B. Delley; The Creutz-Taube Complex Revisited: DFT Study of the Infrared Frequencies; Inorg. Chem. 47, 11269-11277, 2008.
198: T. Todorova and B. Delley; Wetting of paracetamol surfaces studied by DMol3-COSMO calculations; Mol. Sim. 34, 1013-1017, 2008.
197: M. Lavagnini, M. Baldini, A. Sacchetti, D. Di Castro, B. Delley, R. Monnier, J.-H. Chu, N. Ru, I.R. Fisher, P. Postorino and L. Degiorgi; Evidence for coupling between charge density waves and phonons in two-dimensional rare-earth tritellurides; Phys. Rev. B 78, 201101(R), 2008.
196: Hong Zhang, A. Soon, B. Delley and C. Stampfl; Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111) ; Phys. Rev. B 78, 045436, 2008.
195: D. Schaniel, Th. Woike, B. Delley, C. Boskovic and H.-U. Güdel; Photogeneration of metastable side-on N2 linkage isomers in [Ru(NH3)5N2]Cl2 , [Ru(NH3)5N2]Br2 and [Os(NH3)5N2]Cl2 ; Phys. Chem. Chem. Phys. 10, 5531, 2008.
194: Hong Zhang, A. Soon, B. Delley and C. Stampfl; Aluminium Adsorption on Ir(111) at a Quarter Monolayer Coverage: A First Principles Study; Applied Surface Science 254, 7655-7658 2008.
193: M.V. Ryzhkov, A.L. Ivanov and B. Delley; Geometry, electronic structure and energy barriers of all possible isomers of Fe2C3 nanoparticle ; Theor. Chem. Accounts 119, 313-318 2008.
192: B. Delley; DFT study of crystalline nitrosyl compounds; Z. Krist 223, 329-333 2008.
191: D.J.Carter, J.D.Gale, B.Delley and C. Stampfl; Geometry and diameter dependence of the electronic and physical properties of GaN nanowires from first principles; Phys. Rev. B 77, 115349 2008.
190: A. Soon, L. Wong, B. Delley and C. Stampfl; Morphology of copper nanoparticles in a nitrogen atmosphere: A first-principles investigation Phys. Rev. B 77, 125423 2008. and Erratum 77, 159901, 2008.
189: A. Sacchetti, M. Weller, J.L. Gavilano, R. Mudliar, B. Delley and R. Monnier; 63,65Cu NMR and NQR evidence for an unusual spin dynamics in PrCu2below 100 K, Phys. Rev. B 77, 144404 2008.
188: JD. Denlinger, F. Wang, JW. Allen, HO. Led, Z. Fisk, B. Delley and R. Monnier; Time-dependent surface electronic structure of EuB6 J. Electron Spectr. and Related Phenomena 156, XXXVIII, 2007.
187: A. Soon, L. Wong, M. Lee, M. Todorova, B. Delley and C. Stampfl; Nitrogen adsorption and thin surface nitrides on Cu(111) from first-principles; Surf. Sci. 601, 4775-4785, 2007.
186: A. Soon, M. Todorova, B. Delley and C. Stampfl; Surface oxides of the oxygen-copper system: Precursors to the bulk oxide phase?; Surf. Sci. 601, 5809-5813, 2007.
185: P.R. Willmott, S. A. Pauli, R. Herger, C. M. Schleputz, D. Martoccia, B. D. Patterson, B. Delley, R. Clarke, D. Kumah, C. Cionca and Y. Yacoby; Structural Basis for the Conducting Interface between LaAlO3 and SrTiO3, Phys. Rev. Lett. 99, 155502 2007.
184: R. Herger, P.R. Willmott, O. Bunk, C.M. Schleputz, B.D. Patterson and B. Delley; Surface of Strontium Titanate; Phys. Rev. Lett. 98, 076102, 2007.
183: X.Y. Cui, B. Delley, A.J. Freeman and C. Stampfl; Neutral and charged embedded clusters of Mn in doped GaN from first principles; Phys. Rev. B 76, 045201 2007.
182: B. Delley and H. Grimmer; Density-functional calculations of Esterel twinning in quartz; Phys. Rev. B 76, 224106 2007.
181: R. Herger, P. R. Willmott, O. Bunk, C. M. Schlepütz, B. D. Patterson, B. Delley, V. L. Shneerson, P. F. Lyman, and D. K. Saldin; Surface structure of SrTiO3(001); Phys. Rev. B 76, 195435 2007.
180: B.P. Andreasson, M. Janousch, U. Staub, G.I. Meijer and B. Delley; Resistive switching in Cr-doped SrTiO3: an X-ray absorption spectroscopy study; Mat. Sci. Eng. B 144, 60-63, 2007.
179: D. Schaniel, T. Woike, B. Delley, D.Biner, K.W. Krämer, H.-U. Güdel; Generation of one light-induced metastable nitrosyl linkage isomer in [Pt(NH_3)_4Cl(NO)]Cl_2 in the red spectral range; Phys. Chem. Chem. Phys. 9, 5149-5157, 2007.
178: M. Janousch, G.I. Meijer, U. Staub, B. Delley, S. F. Karg and B.P. Andreasson; Role of oxygen vacancies in Cr-doped SrTiO3 for resistance-change memory; Adv. Mater. 19, 2232-2235, 2007.
177: D. Schaniel, B. Cormary, I. Malfant, T. Woike, B. Delley, K.W. Krämer, H.-U. Güdel; Photogeneration of two metastable NO linkage isomers with high populations of up to 76% in trans-[RuCl(py)4(NO)][PF6]2*1/2H2O; Phys. Chem. Chem. Phys. 9, 3717 - 3724, 2007.
176: X.Y. Cui, D. Fernandez-Hevia, B. Delley, A.J. Freeman and C. Stampfl; Embedded clustering in Cr-doped AlN: Evidence for general behavior in dilute magnetic III-nitride semiconductors; J. Appl. Phys. 101, 103917, 2007.
175: X.Y. Cui, J.E. Medvedeva, B. Delley, A.J. Freeman and C. Stampfl; Spatial distribution and magnetism in poly-Cr-doped GaN from first principles; Phys. Rev. B 75, 155205, 2007.
174: L. Cano-Cortes, A. Dolfen, J. Merino, J. Behler, B. Delley, K. Reuter and E. Koch; Spectral broadening due to long-range Coulomb interactions in the molecular metal TTF-TCNQ; Euro. Phys. J. B 56, 173, 2007.
173: J. Behler, B. Delley, K. Reuter and M. Scheffler; Nonadiabatic potential-energy surfaces by constrained density-functional theory; Phys. Rev. B 75, 115409, 2007.
172: P. Parisse, L. Ottaviano, B. Delley and S. Picozzi; First-principles approach to the electronic structure in the pentacene thin film polymorph; J. Phys. Cond. Mat. 19, 106209, 2007.
171: A. Soon, M. Todorova, B. Delley and C. Stampfl; Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation; Phys. Rev. B 75, 125420, 2007. and Erratum 76, 129902, 2007.
170: W. Hellmann, R.G. Hennig, S. Goedecker, C.J. Umrigar, B. Delley and T. Lenosky; Questioning the existence of a unique ground-state structure for Si clusters; Phys. Rev. B 75, 085411, 2007. and Erratum: 76, 159903, 2007.
169: Lin-Hui Ye, A.J.Freeman and B. Delley: Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations; Phys. Rev. B 73, 033203, 2006.
168: B. Delley: Ground-State Enthalpies: Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method; J. Phys. Chem. A 110(50) 13632-13639, 2006.
167: Sharon E. Koh, Bernard Delley, Julia E. Medvedeva, Antonio Facchetti, Arthur J. Freeman, Tobin J. Marks and Mark A. Ratner: Quantum Chemical Analysis of Electronic Structure and n- and p-Type Charge Transport in Perfluoroarene-Modified Oligothiophene Semiconductors; J. Phys. Chem. B 110, 24361-24370, 2006.
166: L. Lozzi, V. Granato, S. Picozzi, M. Simeoni, S. La Rosa, B. Delley and S. Santucci: CuPc:C60 blend film: A photoemission investigation; J. Vac. Sci. Technol. A 24, 1668, 2006.
165: S. Hao, B. Delley, S. Veprek and C. Stampfl: Superhard Nitride-Based Nanocomposites: Role of Interfaces and Effect of Impurities. Phys. Rev. Lett. 97, 086102, 2006.
164: S. Hao, B. Delley and C. Stampfl: Structure and properties of ZTiN(111)Si_xN_z/TiN(111) interfaces in superhard nanocomposites: first priciples investigations. Phys. Rev. B 74, 035402, 2006.
163: X.Y.Cui, B. Delley, A.J.Freeman and C. Stampfl: Magnetic metastability in tetrahedrally bonded magnetic III-nitride semiconductors. Phys. Rev. Lett. 97, 016402, 2006.
162: M. Simeoni, S. Santucci, S. Picozzi and B. Delley: Defective aluminum nitride nanotubes: a new way for spintronics? A density functional study. Nanotechnology 17, 3166-3174, 2006.
161: B. Delley: The conductor-like screening model for polymers and surfaces; Molecular Simulation 32, 117-123, 2006.
160: A. Soon, M. Todorova, B. Delley and C. Stampfl: Oxygen adsorption and stability of surface oxides on Cu(111): A first-principles investigation; Phys. Rev. B 73, 165424, 2006.
159: J.Behler, B. Delley, S. Lorenz, K. Reuter and M. Scheffler: Dissociation of O2 at Al(111): The Role of Spin Selection Rules; Phys. Rev. Lett. 94, 036104, 2005.
158: X.Y.Cui, J.E.Medvedeva, B.Delley, A.J.Freeman, N.Newman and C. Stampfl: Role of embedded clustering in dilute magnetic semiconductors: Cr: doped GaN; Phys. Rev. Lett. 95, 256404, 2005.
157: L. Lozzi, S. Picozzi, I. Armentano, L. Valentini, J.M. Kenny, S. La Rosa, M. Simeoni, B. Delley and S. Santucci: Soft-x-ray photoemission spectroscopy and ab-initio studies on the adsorption of NO2 molecules on defective multiwalled carbon nanotubes; J. Chem. Phys. 123, 034702, 2005.
156: M. Batzill, K. Katsiev, J.M. Burst, U. Diebold, A.M. Chaka and B. Delley: Gas-phase dependent properties of SnO2 (110), (100) and (101) single crystal surfaces: Structure, composition and electronic properties; Phys. Rev. B 72, 165414, 2005.
155: G.I. Meijer, U. Staub, M. Janousch, S.L. Johnson, B. Delley and T. Neisius: Valence states of Cr and the insulator-to-metal transition in Cr-doped SrTiO3; Phys. Rev. B 72, 155102, 2005.
154: D. Schaniel, Th. Woike, B. Delley, J. Schefer and M. Imlau: Comment on 'Theoretical study of the photoinduced transfer...' J. Chem. Phys. 123, 047101, 2005.
153: M.I. Bertoni, T.O. Mason, J.E. Medvedeva, A.J. Freeman, K.R. Poeppelmeier and B. Delley: Tunable conductivity and conduction mechanism in an ultraviolet light activated electronic conductor; J. Appl. Phys. 97, 103713, 2005.
152: M. Simeoni, C. De Luca, S. Picozzi, S. Santucci and B. Delley: Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study; J. Chem. Phys. 122, 214710, 2005.
151: M. Pivetta, F. Patthey, I. Barke, H. Hövel, B. Delley and W.-D. Schneider: Gap opening in the surface electronic structure of graphite induced by adsorption of alkali atoms: photoemission experiments and density functional calculations; Phys. Rev. B 71, 165430, 2005.
150: M.V. Ryzhkov, A.L. Ivanovskii and B. Delley: Electronic structure and geometry optimization of nanoparticles Fe2C, FeC2, FeC3 and Fe2C2; Chem. Phys. Lett. 404, 400-408, 2005.
149: D. Schaniel, Th. Woike, B. Delley, C. Boskovic, D. Biner, K. Krämer, U.-U. Güdel: Long-lived light-induced metastable states in trans-[Ru(NH3)4(H2O)NO]Cl3H2O and related compounds; Phys. Chem. Chem. Phys., 7, 1164 - 1170, 2005.
148: H. Wilhelm, D. Jaccard, V. Zlatic, R. Monnier, B. Delley and B. Coqblin: High-pressure transport properties of CeRu2Ge2; J. of Physics: Cond. Mat., 17, S823, 2005.
147: Picozzi S, Santucci S, Lozzi L, Cantalini C, Baratto C, Sberveglieri G, Armentano I, Kenny JM, Valentini L, Delley B: Ozone adsorption on carbon nanotubes: Ab initio calculations and experiments; J. Vac. Sci. Techn. 22, 1466, 2004.
146: L. Lozzi, S. Santucci, S. La Rosa, B. Delley, and S. Picozzi: Electronic structure of crystalline copper phthalocyanine; J. Chem. Phys. 121, 1883, 2004.
145: R. Monnier and B. Delley: Properties of LaB6 elucidated by density functional theory. Phys. Rev. B 70, 193403, 2004.
144: M. Simeoni, S. Picozzi and B. Delley: An ab-initio study of pentacene on Aluminum (100) surface: Surf. Sci. 562, 43, 2004.
143: S.Picozzi, S.Santucci, L.Lozzi, L. Valentini and B. Delley: Ozone adsorption on carbon nanotubes: The role of Stone--Wales defects: J. Chem Phys. 120:7147 2004.
142: S. Picozzi, A. Pecchia, M. Gheorghe, A. Di Carlo, P. Lugli, B. Delley, and M. Elstner: Schottky barrier height at an organic/metal junction: A first-principles study of PTCDA/X (X=Al, Ag) contacts. Phys. Rev. B 68:195309 2003.
141: G. R. Hutchison, Y.-J. Zhao, B. Delley, A. J. Freeman, M. A. Ratner, and T. J. Marks: Electronic structure of conducting polymers: Limitations of oligomer extrapolation approximations and effects of heteroatoms. Phys. Rev. B 68:035204 2003.
140: S. Picozzi, T. Shishidou, A. J. Freeman, and B. Delley: First-principles prediction of half-metallic ferromagnetic semiconductors: V- and Cr-doped BeTe. Phys. Rev. B 67: 165203 2003.
139: S.Santucci, S.Picozzi, F.DiGregorio, L.Lozzi, C.Catalini, L.Valentini and B.Delley: NO2 and CO2 gas adsorption on carbon nanontubes: experiment and theory. J. Chem. Phys. 119:10904 2003.
138: R. Windiks and B. Delley: Massive thermostatting in isothermal density functional molecular dynamics simulations. J. Chem. Phys. 119:2481 2003.
137: R. Windiks, A. Bill, B. Delley and V.Z. Kresin: Crystal structures and electronic properties of haloform-intercalated C60. Phys. Rev. B. 66:195418 2002.
136: B. Delley: Hardness conserving semilocal pseudopotentials. Phys. Rev. B 66:155125 2002.
135: S. Picozzi, Yu-Jun Zhao, A.J. Freeman and B. Delley: Mn-doped CuGaS2 chalkopyrites: an ab initio study of ferromagnetic semiconductors: Phys. Rev. B. 66:205206 2002.
134: M. Pivetta, F. Patthey, B. Delley and W.-D. Schneider: Fano spectroscopy of impurities and clusters on solid surfaces: J. Electron. Spectr. 124:195 2002.
133: Yu-Jun Zhao, W.T. Geng, A.J. Freeman and B. Delley: Structural, electronic and magnetic properties alpha and gamma MnAs: LDA and GGA investigations: Phys. Rev. B. 65:113202 2002.
132: F. Baumberger, T. Greber, B. Delley and J. Osterwalder: Tailoring confining barriers for surface states by step decoration: CO/vicinal Cu(111). Phys. Rev. Lett. 88:237601 2002.
131: D. Schaniel, J. Schefer, B. Delley, M. Imlau and Th. Woike: Light-induced absorption changes by excitation of metastable states in Na2[Fe(CN)5NO].2H2O single crystals. Phys. Rev. B 66:085103 2002.
130: A. Bill, R. Windiks, B. Delley and V.Z. Kresin: High temperature superconductivity in intercalated molecular C_60/CHX_3 (X=Cl,Br,I) Int. J. Mod. Phys B. 16:1533-1537 2002.
129: M. Pivetta, F. Patthey, W.-D. Schneider and B. Delley: Surface distribution of Cu adatoms deduced from work function measurements, Phys. Rev. B. 65:045417, 2002.
128: D. Schaniel, J. Schefer, B. Delley, M. Imlau and Th. Woike: Optical absorption spectroscopy in the metastable state S1 of Na2[Fe(CN)5NO].2H2O, Mat. Res. Soc. Symp. Proc. 674:2.5.1 2001.
127: R. Monnier and B. Delley: Point Defects, Ferromagnetism, and Transport in Calcium Hexaboride, Phys. Rev. Lett. 87:157204 2001.
126: Ch. Waelti, E. Felder, C. Degen, G. Wigger, R. Monnier, B. Delley and H.R.Ott: Strong electron-phonon coupling in superconducting MgB[sub 2]: A specific heat study, Phys. Rev. B. 64:172515, 2001
125: W. T. Geng, Yu-Jun Zhao, A. J. Freeman and B. Delley: Atomic displacements at a Sigma 3(111) grain boundary in BaTiO3, Phys. Rev. B. 63:060101, 2001.
124: Romero FM, Ziessel R, Bonnet M, Pontillon Y, Ressouche E, Schweizer J, Delley B, Grand A, Paulsen C: Evidence for transmission of ferromagnetic interactions through hydrogen bonds in alkyne-substituted nitroxide radicals: Magnetostructural correlations and polarized neutron diffraction studies, J. Am. Chem. Soc. 122: 1298, 2000.
123: F. Patthey, M.-H. Schaffner, W.-D. Schneider and B. Delley: Brillouin zone folding and Fano resonances in commensurate rare gas monolayers observed in photoemission, Surf. Sci. 454-456:483 2000.
122: N. Tanpipat, J. Andzelm, B. Delley, A.A. Korkin and A. Demkov: Atomistic Modeling of Chemical Vapor Deposition: NO on Si (0001) reconstructed surface, Elchem. Soc. Proc. 13:1-5, 2000.
121: B. Delley: From molecules to solids with the DMol3 approach, J. Chem. Phys. 113:7756-7764, 2000.
120: B. Delley: DMol3 DFT studies: from molecules and molecular environments to surfaces and solids, Compu. Mat. Sci. 17:122-126, 2000.
119: Th. Woike, M. Imlau, V. Angelov, J. Schefer and B. Delley: Angle-dependent Mossbauer spectroscopy in the ground and metastable electronic states in Na2[Fe(CN)5NO]2H2O single crystals, Phys. Rev. B. 61:12249-12260, 2000.
118: Gillon, B.; Aebersold, M. A.; Kahn, O.; Pardi, L.; Delley, B: Spin density in a triazole-nitronyl-nitroxide radical presenting linear ferromagnetic interactions: role of hydrogen bonding, Chem. Phys. 250:23-34, 1999.
117: R. Berndt, Jiutao Li, W.-D. Schneider and B. Delley: Scanning Tunneling Spectroscopy of Kondo Scattering from a Single Magnetic Impurity, Phys. Stat. Sol. 215:845-848, 1999.
116: J.-R. Hill, C. M. Freeman and B. Delley: Bridging Hydroxyl Groups in Faujasite: Periodic vs Cluster Density Functional Calculations, J. Phys. Chem. A 103:3772-3777, 1999.
115: F. Patthey, M.-H. Schaffner, W.-D. Schneider and B. Delley: Observation of a Fano Resonance in Photoemission, Phys. Rev. Lett. 82:2971-2974, 1999.
114: P. Soukiassian, V. Aristov, L. Douillard, F. Semond, A. Mayne, G. Dujardin, L. Pizzagalli, C. Joachim, B. Delley and E. Wimmer: Comment on Missing-Row Asymmetric-Dimer Reconstruction of SiC(100)-c(4 x 2), Phys. Rev. Lett. 82:3721, 1999.
113: C. M. Freeman, J. W. Andzelm, C. S. Ewig, J.-R. Hill and B. Delley: The Structure and Energetics of Glycine Polymorphs Based on First Principles Simulation using Density Functional Theory, Chem. Commun., 2455, 1998.
112: M. Garnier, D. Purdie, K. Breuer, M. Hengsberger, Y. Baer and B. Delley: 8CeSi2 Photoemission Spectra at 5 meV Resolution, Reply to Comment, Phys. Rev. Lett. 81:1349, 1998.
111: B. Delley, T.M.Rice: Allgegenwärtige Quanteneffekte: Entwicklung numerischer Methoden für die Chemie. Neue Zürcher Zeitung, 286:69, 1998.
110: B. Delley: A Scattering Theoretic Approach to Scalar Relativistic Corrections on Bonding. Int. J. Quant. Chem., 69:423-433, 1998.
109: J. Schefer, Th. Woike, M. Imlau and B. Delley:Possible reaction coordinates in the metastable states of sodiumnitroprusside Na2[Fe(CN)5NO]H2O: a discussion based on neutron diffraction and spectroscopic measurements. Eur. Phys. J., B 3:349-352, 1998.
108: B. Delley: Vibrations and Dissociation of Molecules in Strong Electric Fields: N2, NaCl, H2O and SF6. J. Mol. Struc. (Theochem), 434:229-237, 1998.
107: J. Li, W.-D. Schneider, R. Berndt and B. Delley: Kondo Scattering at a Single Magnetic Impurity. Phys. Rev. Lett., 80:2893-2896, 1998.
106: E. Bauer, G. Amoretti, L. C. Andreani, B. Delley, M. Ellerby, K. McEwen, R. Monnier, E. Pavarini and P. Santini: Magnetization and Susceptibility of the Kondo cpmpounds CeCu(5-x)Alx, x=0,1,1.5,2. J. Phys.: Condens. Matter, 10:4465-4475, 1998.
105: A. Kessi and B. Delley: Density Functional Crystal vs. Cluster Models as Applied to Zeolites. Int. J. Quant. Chem., 68(2):135-144, 1998.
104: B. Delley, J. Schefer and T. Woike: Giant lifetimes of optically excited states and the elusive structure of sodiumnitroprusside. J. Chem. Phys., 107(23):10067-10074, 1997.
103: V. Baron, B. Gillon, A. Cousson, C. Mathoniere, O. Kahn, A. Grand, L. Ohrstrom, B. Delley, M. Bonnet and J.X. Boucherle: Spin-Density Maps for the Ferrimagnetic Chain Compound MnCu(pba) Polarized Neutron Diffraction and Theoretical Studies. J. Am. Chem. Soc., 119:3500-3506, 1997.
102: G. Amoretti, L. C. Andreani, E. Bauer, B. Delley, R. Monnier, E. Pavarini and P. Santini: Kondo Reduction of Magnetic Moment under High External Field in CeCu6: Theoretical Interpretation. Solid State Comm., 103(10):585-589, 1997.
101: M. Garnier, K. Breuer, M. Hengsberger, Y. Baer and B. Delley: Applicability of the Single Impurity Model to Photoemission Spectroscopy of Heavy Fermion Ce Compounds. Phys. Rev. Lett., 78(21):4127-4130, 1997.
100: B. Delley: High Order Integration Schemes on the Unit Sphere. J. Comp. Chem., 17(19):1152-1155, 1996.
99: B. Delley: Fast Calculation of Electrostatics in Crystals and Large Molecules. J. Phys. Chem., 100(15):6107-6110, 1996.
98: W.-D. Schneider, H.-V. Roy, P. Fayet, F. Patthey, B. Delley and C. Massobrio: Evolution of the Electronic and Geometric Structures of Size-Selected Pt and Pd Clusters Deposited on Ag(110) Observed by Photoemission. In K. Sattler, ed., Cluster Assembled Materials, vol. 232 of Materials Science Forum, pp. 51-66, Switzerland, 1996. Trans Tech.
97: J. Baker, A. Kessi and B. Delley: The Generation and Use of Delocalized Internal Coordinates in Geometry Optimization. J. Chem. Phys., 105(1):192-212, 1996.
96: V. Baron, B. Gillon, O. Plantevin, A. Cousson, C. Mathoniere, O. Kahn, A. Grand, L. Ohrstrom and B. Delley: Spin-Density Maps for an Oxamido-Bridged Mn(II)Cu(II) Binuclear Compound. Polarized Neutron Diffraction and Theoretical Studies. J. Am. Chem. Soc., 118:11822-11830, 1996.
95: E. Steigmeier, R. Morf, D. Gruetzmacher, H. Auderset, B. Delley and R. Wessicken: Light Emission from a Si Quantum Well. Applied Physics Letters, 69(27):4165-4167, 1996.
94: H.-V. Roy, F. Patthey, P. Fayet, W.-D. Schneider and B. Delley: Evolution of the Electronic and Geometric Structures of Size-Selected Pt and Pd Clusters Deposited on Ag(110) Observed by Photoemission. Surface Review and Letters, 3(1):943-947, 1996.
93: W.-D. Schneider, F. Patthey, H.-V. Roy, M.-H. Schaffner and B. Delley: Photoemission Studies of Pd and Pt Impurities on and in Silver. Modern Physics Letters B, 10(24):1161-1174, 1996.
92: B. Delley and E. Steigmeier: Size Dependence of Band Gaps in Silicon Nanostructures. Applied Physics Letters, 67(16):2370-2372, 1995.
91: A. Zheludev, R. Chiarelli, B. Delley, B. Gillon, A. Rassat, E. Ressouche, J. Schweizer: An Imino Nitroxide Free Radical: Experimental and Theoretical Spin Density and Electronic Structure J. Mag. and Mag. Mat., 140-444:1439--1440, 1995.
90: A. Zheludev, M. Bonnet, B. Delley, A. Grand, D. Luneau, L. Orstroem, E. Ressouche, P. Rey and J. Schweizer: An Imino Nitroxide Free Radical: Experimental and Theoretical Spin Density and Electronic Structure. J. Mag. and Mag. Mat., 145:293-305, 1995.
89: E. Steigmeier, D. Gruetzmacher, H. Auderset, R. Morf, B. Delley and R. Wessicken: Light Emission from Recrystallized Amorphous Si MQW Structures. Thin Solid Films, 255:295-297, 1995.
88: B. Delley: DMol, a Standard Tool for Density Functional Calculations: Review and Advances. In J. M. Seminario and P. Politzer, eds., Modern Density Functional Theory: A Tool for Chemistry, vol. 2 of Theoretical and Computational Chemistry, Amsterdam, 1995. Elsevier Science Publ.
87: D. Gruetzmacher, E. Steigmeier, H. Auderset, R. Morf, B. Delley and R. Wessicken: Observation of Quantum Size Dependent Blue Shift in the Luminescence of Recrystallized Si/Si_x Superlattices. In R. Collins, C. Tsai, M. Hirose, F. Koch and L. Brus, eds., Microcrystalline and Nanocrystalline Semiconductors, vol. 3 Symposium Series, pp. 833-838, Pittsburg, 1995. Materials Research Society.
86: A. Zheludev, V. Barone, M. Bonnet, B. Delley, A. Grand, E. Ressouche, P. Rey, R. Subra and J. Schweizer; Spin-density in a Nitronyl Nitroxide Freee-Radical - Polarized Neutron-Diffraction Investigation and ab-initio Calculations; J. Am. Chem. Soc. 116: 2019, 1994.
85: B. Delley, M. Wrinn and H. P. Luethi: Binding Energies, Molecular Structures, and Vibrational Frequencies of Transition Metal Carbonyls using Density Functional Theory with Gradient Corrections. J. Chem. Phys., 100(8):5785-5791, 1994.
84: B. Delley and H. Kiess: 2-Dimensional Simulation of High Efficiency Silicon Solar Cells. Solar Energy Materials and Solar Cells, 33:1-10, 1994.
83: J. Baker, J. Andzelm, A. Scheiner and B. Delley: The Effect of Grid Quality and Weight Derivatives in Density Functional Calculations. J. Chem. Phys., 101(10):8894-8902, 1994.
82: H.-V. Roy, F. Patthey, W.-D. Schneider and B. Delley: Photoemission study of Pd and Pt impurities in on Silver. J. Phys. Condens. Matter, 6:4247-4254, 1994.
81: H.-V. Roy, P. Fayet, F. Patthey, W.-D. Schneider, B. Delley and C. Massobrio: Evolution of the Electronic and Geometric Structure of Size-Selected Pt and Pd Clusters on Ag(110) observed by Photoemission. Phys. Rev. B, 49(8):5611-5620, 1994.
80: B. Delley and E. Steigmeier: Quantum Confinement in Si Nanocrystals. Phys. Rev. B, 47(3):1397-1400, 1993.
79: Y.S.Li, M. van Daelen, M. Wrinn, D. King-Smith, J. Newsam, B. Delley, E. Wimmer, T. Klitsner, M. Sears, G. Carlson, J. Nelson, D. Allan and M. Teter: Density Functional Methods as Computaitonal Tools in Materials Design. J. of Computer-Aided Materials Design, 1:199-214, 1993.
78: P. Mangat, P. Soukiassian, K. Schirm, L. Spiess, S. Tang, A. Freeman, Z. Hurych and B. Delley: Determination of the Na/Si(100) x 1 Surface and Interface Geometry by Polarization Dependent Photoemission Extended X-Ray-Absorption Fine Structure and ab initio Total-Energy Molecular Calculations. Phys. Rev. B, 47(24):16311-16321, 1993.
77: E. Steigmeier, H. Auderset, B. Delley and R. Morf: Visible Light Emission from Si Materials. Journal of Luminescence, 57:9-12, 1993.
76: D. Leipold, U. Kehrli, B. Delley, K. Thelen and B. Patterson: An AlGaAs/GaAs OEIC Structure for the Integration of LEDs, MESFET and Photodetectors. Materials Science and Engineering, B21:300-303, 1993.
75: J. Kramer, P. Seitz, E. Steigmeier, H. Auderset and B. Delley: Light-Emitting Devices in Industrial CMOS Technology. Sensors and Actuators A, 37-38:527-533, 1993.
74: S.-H. Chou, A. Freeman, B. Delley, E. Wimmer, S. Grigoras and T. Gentle: Chemisorption and Catalytic Activity of Cu and Ag Atoms on Si(111) Surfaces. In K. Lewis and D. Rethwisch, eds., Catalyzed Direct Reactions of Silicon, vol. 49 of Studies in Organic Chemistry, pp. 299-331, Amsterdam, 1993. Elsevier Science Publ.
73: V. Roy, J. Boschung, F. Patthey, P. Fayet, W.-D. Schneider and B. Delley: Anomalous Virtual Bound State Width in Photoemission from Pt Impurities on Ag(110). Phys. Rev. Lett., 70(17):2653-2656, 1993.
72: F. Patthey, W. d. Schneider, M. Grioni, D. Malterre, Y. Baer and B. Delley: Comment on ``Temperature-Invariant Photoelectron Spectra in Cerium Heavy-Fermion Compounds: Inconsistencies with the Kondo Model''. Phys. Rev. Lett., 70(8):1179, 1993.
71: B. Delley and E. Steigmeier: Density Functional Theory and Quantum Efficiency of Nanostructured Semiconductors. In R. Tsu, J. Harvey, J. Zavada, J. Prater and H. Leamy, eds., International Workshop on Light Emission and Electronic Propert Nanoscale Silicon, pp. 41-42. UNC-Charlotte, 1993.
70: H. Kiess, W. Rehwald, B. Delley, F. Glaus, K. Happle, L. Krausbauer, A. Widmer and A. Vonlanthen: Crystalline Silicon Solar Cells: Efficiency Dependence on Cell Thickness. In L. G. aes, W. Palz, C. D. Reyff, H. Kiess and P. Helm, eds., Proc. 11th EC Photovoltaic Solar Energy Conference, Montreux 1992, 241-242, Chur, Amsterdam, 1993. Harwood Acad. Publ.
69: B. Delley: Quantitative Local Density-Functional Calculations on Molecular Electronic Properties with DMol. New J. Chem., 16:1103-1107, 1992.
68: B. Delley: Simulation Numerique de Molecules et d'Agregats Moleculaires en Chimie. Flash Informatique EPFL, 5:12-13, 1992.
67: D. Bordeaux, J. Boucherle, B. Delley, B. Gillon, E. Ressouche and J. Schweizer: Experimental and Theoretical Spin Densities in Two Alkyl Nitroxides. Z. Naturforsch., 48a:117-119, 1992.
66: J.-M. Imer, Y. Baer, F. Patthey, W.-D. Schneider, B. Delley and F. Hulliger: Comment on ``Observation of Kondo Resonance in YbAl3. Phys. Rev. Lett., 3:1864-1865, 1992.
65: E. Steigmeier, B. Delley and H. Auderset: Optical Studies on Silicon "Quantum Wires". Physica Scripta, T45:305-308, 1992.
64: S. Tang, A. Freeman and B. Delley: Structure of the Si(100) 2 x 1 Surface: Total Energy and Force Analysis of the Dimer Models. Phys. Rev. B, 45(4):1776-1782, 1992.
63: B. Delley: Density Functional Study of Iron(II)-Porphine. Physica B, 172:185-193, 1991.
62: B. Delley: Analytic Energy Derivatives in the Numerical Local-Density-Functional Approach. J. Chem. Phys., 94(11):7245-7250, 1991.
61: B. Delley: DMol Methodology and Applications. In Labanowski and Andzelm, density functional methods in chemistry, Springer 1991, pp. 101-108.
60: G. Solt, E. Lippelt and B. Delley: Off-Symmetry Position of Interstitial Muons in Bismuth. Phys. Rev. B, 44(10):4843-4852, 1991.
59: J. Imer, D. Malterre, M. Grioni, P. Weibel, B. Dardel, Y. Baer and B. Delley: Electron Spectroscopy in the URb3B_x system. Phys. Rev. B, 43(2):1338-1344, 1991.
58: A. Freeman, S. Tang, S. Chou, Y. Ling and B. Delley: Local Density DMol Studies of Noble and Alkali Metal Adsorption on the Silicon Surface. In Labanowski and Andzelm [1] pp. 61-76.
57: B. Delley: Dynamical Effects, Screening and Correlation in Mixed-Valence Compounds. In M. Campagna and R. Rosei, eds., Photoemission and Absorption Spectroscopy of Solids and Interfaces with Synchrotron Radiation, vol. CVIII of International School of Physics ``Enrico Fermi'', Italian Physical Society, pp. 41-68, Amsterdam, 1990. North-Holland.
56: B. Delley: Local Density Functional Calculations on Properties of Large Molecules. In U. Harms, ed., Supercomputer und Chemie, pp. 115-125, Berlin, 1990. Springer.
55: B. Delley: An All-Electron Numerical Method for Solving the Local Density Functional for Polyatomic Molecules. J. Chem. Phys., 92(1):508-517, 1990.
54: L. Ye, A. Freeman and B. Delley: Electronic Structure and Possible Mechanism of Potassium Induced Promotion of Oxidation of Si(001) x 1. Surface Science Letters, 239:L526-L530, 1990.
53: G. Solt, E. Lippelt and B. Delley: Indication for Off-Symmetry Position of Interstitial Muons Implanted in Monocrystalline Bismuth. Hyperfine Interactions, 64:743-748, 1990.
52: F. Patthey, J.-M. Imer, W.-D. Schneider, H. Beck, Y. Baer and B. Delley: High-Resolution Photoemission Study of the Low-Energy Excitation in 4f-Electron Systems. Phys. Rev. B, 42(14):8864-8881, 1990.
51: R. Monnier, L. Degiorgi, B. Delley and D. Koelling: Is YbAs a Heavy Fermion System? Physica B, 163:110-112, 1990.
50: R. Monnier, L. Degiorgi and B. Delley: Specific Heat of the Ytterbium Monopnictides above 5K from a Band-Structure Calculation. Phys. Rev. B, 41(1):573-581, 1990.
49: B. Delley: Effect of Electronic Screening on Cold-Nuclear-Fusion Rates. Europhysics Letters, 10(4):347-352, 1989.
48: L. Ye, A. Freeman, D. Ellis and B. Delley: Electronic Structure of Kink and Kink-Antikink Defects in Polyacetylene. Phys. Rev. B, 40(9):6285-6291, 1989.
47: L. Ye, A. Freeman, D. Ellis and B. Delley: Structural, Electronic, nad Optical Properties of Polyacetylene from a Total-Energy Local-Density Molecular-Cluster Approach. Phys. Rev. B, 40(9):6277-6284, 1989.
46: L. Ye, A. Freeman and B. Delley: Chemisorption Bonding, Site Preference, and Chain Formation at the K/Si(001) 2 x 1 Interface. Phys. Rev. B, 39(14):10144-10153, 1989.
45: Y. Baer, F. Patthey, J.-M. Imer, W.-D. Schneider and B. Delley: High-Resolution Photoemission Studies of the Low-Energy Excitations in Heavy-Fermion Systems. Physica Scripta, T25:181-187, 1989.
44: P. Moeckli, D. Schwarzenbach, H.-B. Burgi, J. Hauser and B. Delley: Charge-Density Study of Boron Nitrilotriacetate, C6H6BNO6 at 100K: a Comparison of Polar Bonds. Acta Cryst., B44:636-645, 1988.
43: S.-H. Chou, A. Freeman, S. Grigoras, T. Gentle and B. Delley: Adsorption of Cu and Ag Atoms on Si(111) Surfaces: Local Density Functional Determination of Geometries and Electronic Structures. J. Chem. Phys., 89(8):5177-5189, 1988.
42: E. Wimmer, A. Freeman, C.-L. Fu, P.-L. Cao, S.-H. Chou and B. Delley: Local Density Functional Theory of Surfaces and Molecules. In K. F. Jensen and D. G. Truhlar, eds., Supercomputer Research in Chemistry and Chemical Engineering, vol. 353 of ACS Symposium Series, pp. 49-68. American Chemical Society, 1987.
41: F. Patthey, J.-M. Imer, W.-D. Schneider, Y. Baer, B. Delley and F. Hulliger: Characterization of the hybridized 4f States inYbAl3 by High-Energy Spectroscopies. Phys. Rev. B, 36(14):7697-7700, 1987.
40: F. Patthey, W.-D. Schneider, Y. Baer and B. Delley: High Temperature Collapse of the Kondo Resonance in CeSi2 Observed by Photoemission. Phys. Rev. Lett., 58(26):2810-2813, 1987.
39: F. Patthey, W.-D. Schneider, Y. Baer and B. Delley: Spectroscopic Evidence for an Unrealized Heavy-Electron State in CeAl2. Phys. Rev. B, 33(11):5903-5906, 1987.
38: W.-D. Schneider, F. Patthey, Y. Baer and B. Delley: Photoelectron Spectroscopic Observation of the Density of Low-Lying Excitations in Ce-Solids. In J. Connerade, J. Esteva and R. Karnatak, eds., Giant Resonances in Atoms, Molecules, and Solids, pp. 463-471. Plenum, 1987.
37: B. Delley: La Fonctionelle de Densite; Locale, une Approche Comple;mentaire en Chimie Theorique. J. Chimie Physique, 84(5):616-618, 1987.
36: S.-H. Chou, A. Freeman, S. Grigoras, T. Gentle, B. Delley and E. Wimmer: Bonding of Noble Metals to Semiconductor Surfaces: First-Principles Calculations of Cu and Ag on Si(111). J. American Chemical Society, 109:1880-1881, 1987.
35: B. Delley: Calculated Electron Distribution for Tetrafluoroterphthalonitrile (TFT). Chemical Physics, 110:329-338, 1986.
34: B. Delley and G. Solt: On the Bond Angle in GeCl_2 in the Ground and the First Excited (Triplet) States; a Density Functional Calculation. J. Molecular Structure (Theochem), 139:159-163, 1986.
33: P. Becker, C. Cohen-Addad, B. Delley, F. Hirshfeld and M. Lehmann: A Theoretical Study of Short S ... O "Non-Bonded" Interactions. In V. Smith, ed., Applied Quantum Chemistry, pp. 361-373. Reidel, 1986.
32: E. Wimmer, A. Freeman, C.-L. Fu and B. Delley: Computational Chemistry by Supercomputer: Steps toward Computer-aided Design of New Mterials. Cray Channels, pp. 2-9, 1986.
31: F. Patthey, W.-D. Schneider, Y. Baer and B. Delley: Characterization of the Heavy-Fermion System CeCu_6 by High-Energy Electron Spectroscopies. Phys. Rev. B, 34(4):2967-2970, 1986.
30: F. Patthey, S. Catarinussi, W.-D. Schneider, Y. Baer and B. Delley: High-Resolution Photoemission Study of CeN: a Narrow-Band Material. Europhysics Letters, 2(11):883-889, 1986.
29: S. Liu, F. Patthey, B. Delley, W.-D. Schneider and Y. Baer: Comment on "Low-Energy Excitation in alpha and gamma Ce Observed by Photoemission" and Reply. Phys. Rev. Lett., 57(2):270, 1986.
28: B. Delley and H. Beck: Many-Body Calculation for High Energy Spectra of Insulating RE Compounds. J. Mag. and Mag. Mat., 47&:269-270, 1985.
27: F. Patthey, B. Delley, W.-D. Schneider and Y. Baer: Low-Energy Excitation in alpha and gamma Ce Observed by Photoemission. Phys. Rev. Lett., 55(14):1518-1521, 1985.
26: B. Delley: Comment on ``Modified Generalized Valence-Bond Method: Prediction of Double-Well States for Cr_2 and Mo_2. Phys. Rev. Lett., 55(19):2090, 1985.
25: E. Wuilloud, B. Delley, W.-D. Schneider and Y. Baer: Spectroscopic Study of Localized and Extended f-Symmetry States in CeO_2, CeN and CeSi_2. J. Mag. and Mag. Mat., 47&:197-199, 1985.
24: W.-D. Schneider, B. Delley, E. Wuilloud and Y. Baer: Electron-Spectroscopic Manifestations of the 4f States in Light Rare-Earth Solids. Phys. Rev. B, 32(10):6819-6831, 1985.
23: O. Echt and B. Delley: Comment on ``The Observability of Multiply Charged (Metal) Clusters'' and Reply. J. Phys. C: Solid. State Phys., 18:L663-L665, 1985.
22: B. Delley and H. Beck: Core Spectra of Lanthanides: a First-Principles Calculation. J. Phys. C: Solid. State Phys., 17:4971-4980, 1984.
21: B. Delley: The Observability of Multiply Charged (Metal) Clusters. J. Phys. C: Solid. State Phys., 17:L551-L554, 1984.
20: B. Delley, P. Becker and B. Gillon: Local Spin Density Theory of Free Radicals: Nitroxides. J. Chem. Phys., 80(9):4286-4289, 1984.
19: K. Doris, B. Delley, M. Ratner, T. Marks and D. Ellis: Improved Potential Representation in the Discrete-Variational Local-Exchange Method: The Electronic Structures of Benzene and p-Xylene. J. Phys. Chem, 88:3157-3159, 1984.
18: A. Fujimori, E. Wuilloud, B. Delley, W.-D. Schneider and Y. Baer: Comment on ``Spectroscopic Evidence for Localized and Extended f-Symmetry States in CeO_2 and Reply. Phys. Rev. Lett., 53(26):2518-2519, 1984.
17: E. Wuilloud, B. Delley, W.-D. Schneider and Y. Baer: Spectroscopic Evidence for Localized and Extended f-Symmetry States in CeO_2. Phys. Rev. Lett., 53(2):202-205, 1984.
16: H. Moser, B. Delley, W.-D. Schneider and Y. Baer: Characterization of f-Electrons in Light Lanthanide and Actinide Metals by Electron-Energy-Loss and X-Ray Photoelectron Spectroscopy. Phys. Rev. B, 29(6):2947-2955, 1984.
15: E. Wuilloud, W.-D. Schneider, B. Delley, Y. Baer and F. Hulliger: Boron Induced Changes in the Electronic Structure of CePd_3. J. Phys. C: Solid. State Phys., 17:4799-4806, 1984.
14: D. Ellis and B. Delley: Cohesive Energy, Spectroscopic, and Magnetic Properties of Small Clusters. In J. Dahl and J. Avery, eds., Local Density Approximations in Quantum Chemistry and Solid State Physics, pp. 559-572. Plenum, 1984.
13: B. Lindgren, B. Delley and D. Ellis: Self-Consistent Cluster Calculation of the Potential for Positive Muons in Al and Cu. Hyperfine Interactions, 17-19:393-400, 1983.
12: B. Delley, A. Freeman and D. Ellis: Metal-Metal Bonding in Cr-Cr an Mo-Mo Dimers: Another Success of Local Spin-Density Theory. Phys. Rev. Lett., 50(7):488-491, 1983.
11: B. Delley, D. Ellis, A. Freeman, E. Baerends and D. Post: Binding Energy and Electronic Structure of Small Copper Particles. Phys. Rev. B, 27(4):2132-2144, 1983.
10: B. Delley, T. Jarlborg, A. Freeman and D. Ellis: All-Electron Local Density Theory of Local Magnetic Moments in Metals. J. Mag. and Mag. Mat., 31-34:549-550, 1983.
9: B. Delley and D. Ellis: Efficient and Accurate Expansion Methods for Molecules in Local Density Models. J. Chem. Phys., 76(4):1949-1960, 1982.
8: B. Delley, D. Ellis and A. Freeman: Theory of the Localized Magnetic Moments in Metals I, Finite Cluster Approach. J. Mag. and Mag. Mat., 30:71-86, 1982.
7: B. Delley, M. Manning, D. Ellis, J. Berkowitz and W. Trogler: Calculations and Spectroscopic Studies of Triruthenium and Triosmium Dodeccarbonyls. Inorg. Chem., 21:2247-2253, 1982.
6: B. Delley, H. Kuenzi and H.-J. Guentherodt: Contactless Resistivity Measurements on Liquid Metals. J. Phys. E: Sci. Instrum., 13:661-664, 1980.
5: B. Delley, D. Ellis and A. Freeman: Embedded Molecular Cluster Approach to the Electronic Structure of Amorphous and Liquid Metals. J. de Physique, 41(C8):437-440, 1980.
4: B. Delley and H. Beck: Calculation of the Electrical Resistivity of Liquid Rare Earths: III. Spin Disorder Contribution for Gd. J. Phys. C: Solid. State Phys., 9(11):2231-2244, 1979.
3: B. Delley and H. Beck: Calculation of the Electrical Resistivity of Liquid Rare Earths: II. Trivalent Elements. J. Phys. C: Solid. State Phys., 9(3):517-527, 1979.
2: B. Delley, H. Beck, D. Trautmann and F. Roesel: Calculation of the Electrical Resistivity of Liquid Rare Earths: I. The Divalent Elements Eu, Yb. J. Phys. C: Solid. State Phys., 9(3):505-515, 1979.
1: B. Delley, H. Beck, H. Kuenzi and H.-J. Guentherodt: Evidence for Varying d-Band Occupancy across the Trivalent Rare-Earth Series. Phys. Rev. Lett., 40(3):193-197, 1978.

Bernard Delley
2021