Publications: Bernard Delley

218: Time-dependent Density Functional Theory with DMol3; B. Delley; J. Phys. C xxx 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 xxx 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., 2010, DOI:10.1039/B921723A
215: X. Duan, O. Warschkow, A. Soon, B. Delley, and C. Stampfl; Density functional study of oxygen on Cu(100) and Cu(110) surfaces; 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. Kramer, 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. Krocher 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. Kraemer, U.-U. Guedel: 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.

Dr. Bernard Delley
Dec 2009