Bernard Delley

Research.com Recognitions

• 2009 - Fellow of the American Association for the Advancement of Science (AAAS)
• 2006 - Fellow of American Physical Society (APS) Citation For his pioneering contributions to density functional methodology and helping to establish density functional theory as a major tool for academic and industrial chemistry

Overview

Best Publications

• From molecules to solids with the DMol3 approach

  Unknown

  11305
  Citations

• An all‐electron numerical method for solving the local density functional for polyatomic molecules

  Unknown

  10381
  Citations

• Hardness conserving semilocal pseudopotentials

  B. Delley

  2309
  Citations

• FAST CALCULATION OF ELECTROSTATICS IN CRYSTALS AND LARGE MOLECULES

  Bernard Delley

  1323
  Citations

• Kondo Scattering Observed at a Single Magnetic Impurity

  Jiutao Li;Wolf-Dieter Schneider;Richard Berndt;Bernard Delley

  795
  Citations

• Role of Oxygen Vacancies in Cr‐Doped SrTiO3 for Resistance‐Change Memory

  M. Janousch;G. I. Meijer;U. Staub;B. Delley

  640
  Citations

• Spectroscopic Evidence for Localized and Extended f-Symmetry States in CeO2

  E. Wuilloud;B. Delley;W. D. Schneider;Y. Baer

  640
  Citations

• Quantum confinement in Si nanocrystals

  B. Delley;E. F. Steigmeier

  621
  Citations

• Structural Basis for the Conducting Interface between LaAlO 3 and SrTiO 3

  P. R. Willmott;S. A. Pauli;R. Herger;C. M. Schlepütz

  586
  Citations

• Efficient and accurate expansion methods for molecules in local density models

  B. Delley;Donald E Ellis

  520
  Citations

• The conductor-like screening model for polymers and surfaces

  Unknown

  488
  Citations

• Binding energy and electronic structure of small copper particles

  B. Delley;D. E. Ellis;A. J. Freeman;E. J. Baerends

  481
  Citations

• Half-metallic ferromagnetism in Cu-doped ZnO: Density functional calculations

  Lin Hui Ye;Arthur J Freeman;B. Delley

  477
  Citations

• The generation and use of delocalized internal coordinates in geometry optimization

  Jon Baker;Alain Kessi;Bernard Delley

  475
  Citations

• Analytic energy derivatives in the numerical local‐density‐functional approach

  Unknown

  431
  Citations

• Ground-State Enthalpies: Evaluation of Electronic Structure Approaches with Emphasis on the Density Functional Method

  B. Delley

  408
  Citations

• Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation

  Aloysius Soon;Mira Todorova;Bernard Delley;Catherine Stampfl

  382
  Citations

• A scattering theoretic approach to scalar relativistic corrections on bonding

  B. Delley

  362
  Citations

• Dissociation of O2 at Al(111): the role of spin selection rules.

  Jörg Behler;Bernard Delley;Sönke Lorenz;Karsten Reuter

  336
  Citations

• Role of embedded clustering in dilute magnetic semiconductors: Cr doped GaN.

  X. Y. Cui;J. E. Medvedeva;B. Delley;A. J. Freeman

  293
  Citations

• Water adsorption on the stoichiometric and reduced CeO2(111) surface: a first-principles investigation

  Marco Fronzi;Marco Fronzi;Simone Piccinin;Bernard Delley;Enrico Traversa

  288
  Citations

• Binding energies, molecular structures, and vibrational frequencies of transition metal carbonyls using density functional theory with gradient corrections

  Bernard Delley;Michael Wrinn;Hans Peter Lüthi

  286
  Citations

• Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations

  Andrei Zheludev;Vincenzo Barone;Michel Bonnet;Bernard Delley

  284
  Citations

• Oxygen adsorption and stability of surface oxides on Cu ( 111 ) : A first-principles investigation

  Aloysius Soon;Mira Todorova;Bernard Delley;Catherine Stampfl

  272
  Citations

• Gas-phase-dependent properties of Sn O 2 (110), (100), and (101) single-crystal surfaces: Structure, composition, and electronic properties

  Matthias Batzill;Khabibulakh Katsiev;James M. Burst;Ulrike Diebold

  267
  Citations