| Ident. | Authors (with country if any) | Title |
|---|
| 000831 |
Elena Borissenko [France] ; Marco Goffinet [Belgique] ; Alexei Bosak [France] ; Pauline Rovillain [Australie] ; Maximilien Cazayous [France] ; Dorothee Colson [France] ; Philippe Ghosez [Belgique] ; Michael Krisch [France] | Lattice dynamics of multiferroic BiFeO3 studied by inelastic x-ray scattering |
| 000937 |
Irene Suarez-Martinez [France, Australie] ; Jagjiwan Mittal [France] ; Hatem Allouche [France] ; Marquidia Pacheco [France] ; Marc Monthioux [France] ; Manitra Razafinimanana [France] ; Chris P. Ewels [France] | Fullerene attachment to sharp-angle nanocones mediated by covalent oxygen bridging |
| 000A23 |
Tim Gould [Australie] ; S. Lebegue [France] ; John F. Dobson [Australie, France] | Dispersion corrections in graphenic systems: a simple and effective model of binding |
| 000A93 |
Shinya Azuma [Japon] ; Naoya Shibata [Japon] ; Teruyasu Mizoguchi [Japon] ; Scott D. Findlay [Australie] ; Kaoru Nakamura [Japon] ; Yuichi Ikuhara [Japon] | Atomic structure, energetics, and chemical bonding of Y doped Σ13 grain boundaries in α-Al2O3 |
| 000D02 |
HONGPENG JIA [Suisse] ; Belinda Schmid [Suisse] ; Shi-Xia Liu [Suisse] ; Michael Jaggi [Suisse] ; Philippe Monbaron [Suisse] ; Sheshanath V. Bhosale [Australie] ; Shadi Rivadehi [Australie] ; Steven J. Langford [Australie] ; Lionel Sanguinet [France] ; Eric Levillain [France] ; Mohamed E. El-Khouly [Japon] ; Ysushi Morita [Japon] ; Shunichi Fukuzumi [Japon, Corée du Sud] ; Silvio Decurtins [Suisse] | Tetrathiafulvalene-Fused Porphyrins via Quinoxaline Linkers: Symmetric and Asymmetric Donor-Acceptor Systems |
| 000F92 |
Anne C. Neves [Australie, France] ; Heather M. Aitken [Australie] ; Sara H. Kyne [Australie] ; Louis Fensterbank [France] ; Emmanuel Lacote [France] ; Max Malacria [France] ; Cyril Ollivier [France] ; Carl H. Schiesser [Australie] | Intramolecular homolytic substitution of seleninates - a computational study |
| 001171 |
Christine Frayret [France] ; Ekaterina I. Izgorodina [Australie] ; Douglas R. Macfarlane [Australie] ; Antoine Villesuzanne [France] ; Anne-Lise Barres [France] ; Olivier Politano [France] ; Didier Rebeix [France] ; Philippe Poizot [France] | Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory |
| 001498 |
J. Tornero [Espagne] ; H. H. Telle [Espagne, Royaume-Uni] ; G. Garcia [Espagne] ; A. Gonzalez Urena [Espagne] | Vibrational excitation of adsorbed molecules by photoelectrons of very low energy: acrylonitrile on Cu (100) |
| 001836 |
Ken Tasaki [États-Unis] ; Alexander Goldberg [États-Unis] ; Martin Winter [Allemagne] | On the difference in cycling behaviors of lithium-ion battery cell between the ethylene carbonate- and propylene carbonate-based electrolytes |
| 001891 |
F. Wilhelm [Allemagne] ; W. Schmickler [Allemagne] ; R. Nazmutdinov [Russie] ; E. Spohr [Allemagne] | Modeling proton transfer to charged silver electrodes |
| 001B03 |
Shih-Huang Lee [Taïwan] ; Chih-Hao Chin [Taïwan] ; Wei-Kan Chen [Taïwan] ; Wen-Jian Huang [Taïwan] ; Chu-Chun Hsieh [Taïwan] | Exploring the dynamics of reaction N(2D) + C2H4 with crossed molecular-beam experiments and quantum-chemical calculations |
| 001D08 |
Marc T. M. Koper [Pays-Bas] | Blank voltammetry of hexagonal surfaces of Pt-group metal electrodes: Comparison to density functional theory calculations and ultra-high vacuum experiments on water dissociation |
| 001E08 |
Rodrigo Ferreira De Morais [France] ; Philippe Sautet [France] ; David Loffreda [France] ; Alejandro A. Franco [France] | A multiscale theoretical methodology for the calculation of electrochemical observables from ab initio data: Application to the oxygen reduction reaction in a Pt(111)-based polymer electrolyte membrane fuel cell |
| 002354 |
D. König [Australie] ; K. Casalenuovo [Australie, États-Unis] ; Y. Takeda [Japon] ; G. Conibeer [Australie] ; J. F. Guillemoles [France] ; R. Patterson [Australie] ; L. M. Huang [Australie, France] ; M. A. Green [Australie] | Hot carrier solar cells: Principles, materials and design |
| 002A54 |
John F. Dobson [Australie] | Inhomogeneous STLS theory and TDCDFT |
| 002A86 |
Sergey Yakoviev [Australie] ; Maxim Avdeev [Australie] ; Mohamed Mezouar [France] | High-pressure structural behavior and equation of state of NaZnF3 |
| 003E19 |
Lucy Heady [Royaume-Uni] ; Marivi Fernandez-Serra [France] ; Ricardo L. Mancera [Australie] ; Sian Joyce [Royaume-Uni, Irlande (pays)] ; Ashok R. Venkitaraman [Royaume-Uni] ; Emilio Artacho [Royaume-Uni] ; Chris-Kriton Skylaris [Royaume-Uni] ; Lucio Colombi Ciacchi [Royaume-Uni, Allemagne] ; Mike C. Payne [Royaume-Uni] | Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations |
| 004194 |
A. Fernandez-Martinez [France] ; G. Roman-Ross [Espagne] ; G. J. Cuello [France] ; X. Turrillas [Espagne] ; L. Charlet [France] ; M. R. Johnson [France] ; F. Bardelli [France] | Arsenic uptake by gypsum and calcite : Modelling and probing by neutron and X-ray scattering |
| 004C27 |
David J. Robinson [Australie] ; Amir P. Murani [France] ; Trevor J. Hicks [Australie] | Comparison of theory and experiment for the magneto-compositional correlation in a ferromagnetic Fe-V crystal |
| 004F67 |
K. Brake [Australie] ; B. J. Powell [Australie] ; R. H. Mckenzie [Australie] ; M. R. Pederson [États-Unis] ; T. Baruah [États-Unis] | First-principle density-functional calculation of the Raman spectra of BEDT-TTF |
| 005969 |
Fuyuki Shimojo [Japon] ; Kozo Hoshino [Japon] ; Y. Zempo [Japon] | Ab initio molecular-dynamics simulation method for complex liquids |
| 005E44 |
C. Metz [France] ; T. Tschentscher [France] ; P. Suortti [France] ; A. S. Kheifets [Australie] ; D. R. Lun [Australie] ; T. Sattler [Allemagne] ; J. R. Schneider [Allemagne] ; F. Bell [Allemagne] | Three-dimensional electron momentum densities of graphite and fullerene : a comparison |
