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7377 results: 7317 articles and 60 books or book chapters

1. 5241 Structural and electronic properties of Ni26-pXp clusters (X = Pd, Pt): A density-functional-theoretic study
   F. Aguilera-Granja, and L. J. Gallego
   J. Appl. Phys. 114, 054311 (2013).
2. 5242 Modeling the collective relaxation time of glass-forming polymers at intermediate length scales: Application to polyisobutylene
   J. Colmenero, F. Alvarez, Y. Khairy, and A. Arbe
   J. Chem. Phys. 139, 044906 (2013).
3. 5243 Electronic structure of Fe- vs. Ru-based dye molecules
   P. S. Johnson, P. L. Cook, I. Zegkinoglou, J. M. Garcia-Lastra, A. Rubio, R. E. Ruther, R. J. Hamers, and F. J. Himpsel
   J. Chem. Phys. 138, 044709 (2013).
4. 5244 Electronic spectroscopy and electronic structure of diatomic IrSi
   M. A. Garcia, C. Vietz, F. Ruiperez, M. D. Morse, and I. Infante
   J. Chem. Phys. 138, 154306 (2013).
5. 5245 Comment on "Unified explanation of the anomalous dynamic properties ofhighly asymmetric polymer blends'' [J. Chem. Phys. 138, 054903(2013)]
   J. Colmenero
   J. Chem. Phys. 138, 197101 (2013).
6. 5246 Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective
   J. M. Matxain, F. Ruiperez, I. Infante, X. Lopez, J. M. Ugalde, G. Merino, and M. Piris
   J. Chem. Phys. 138, 151102 (2013).
7. 5247 Interpair electron correlation by second-order perturbative corrections to PNOF5
   M. Piris
   J. Chem. Phys. 139, 064111 (2013).
8. 5248 Room temperature compressibility and diffusivity of liquid water from first principles
   F. Corsetti, E. Artacho, J. M. Soler, S. S. Alexandre, and M. -V. Fernandez-Serra
   J. Chem. Phys. 139, 194502 (2013).
9. 5249 The intrapair electron correlation in natural orbital functional theory
   M. Piris, J. M. Matxain, and X. Lopez
   J. Chem. Phys. 139, 234109 (2013).
10. 5250 Cause of the fragile-to-strong transition observed in water confined in C-S-H gel
    M. Monasterio, H. Jansson, J. J. Gaitero, J. S. Dolado, and S. Cerveny
    J. Chem. Phys. 139, 164714 (2013).
11. 5251 Determination of the surface structure of CeO2(111) by low-energy electron diffraction
    D. A. Siegel, W. C. Chueh, F. El Gabaly, K. F. McCarty, J. de la Figuera, and M. Blanco-Rey
    J. Chem. Phys. 139, 114703 (2013).
12. 5252 On the interactions between poly(ethylene oxide) and graphite oxide: A comparative study by different computational methods
    I. Garcia-Yoldi, F. Alvarez, and J. Colmenero
    J. Chem. Phys. 138, 094308 (2013).
13. 5253 Design of solar cell materials via soft X-ray spectroscopy
    F. J. Himpsel, P. L. Cook, G. de la Torre, J. M. Garcia-Lastra, R. Gonzalez-Moreno, J. -H. Guo, R. J. Hamers, C. X. Kronawitter, P. S. Johnson, J. E. Ortega, D. Pickup, M. -E. Ragoussi, C. Rogero, A. Rubio, R. E. Ruther, L. Vayssieres, W. Yang, and I. Zegkinoglou
    J. Electron Spectrosc. Relat. Phenom. 190, 2 (2013).
14. 5254 Theoretical study of influencing factors on the dispersion of bulk band-gap edges and the surface states in topological insulators Bi2Te3 and Bi2Se3
    I. P. Rusinov, I. A. Nechaev, and E. V. Chulkov
    J. Exp. Theor. Phys. 116, 1006 (2013).
15. 5255 Formation of the OOH center dot radical at steps of the boehmite surface and its inhibition by gallic acid: A theoretical study including DFT-based dynamics
    T. Ribeiro, A. Motta, P. Marcus, M. -P. Gaigeot, X. Lopez, and D. Costa
    J. Inorg. Biochem. 128, 164 (2013).
16. 5256 Near-infrared emission and upconversion in Er3+-doped TeO2-ZnO-ZnF2 glasses
    A. Miguel, R. Morea, J. Gonzalo, M. A. Arriandiaga, J. Fernandez, and R. Balda
    J. Lumines. 140, 38 (2013).
17. 5257 Atomic and electronic properties of quasi-one-dimensional MoS2 nanowires
    L. Fernandez Seivane, H. Barron, S. Botti, M. A. L. Marques, A. Rubio, and X. Lopez-Lozano
    J. Mater. Res. 28, 240 (2013).
18. 5258 Theory and phenomenology for a variety of classical and quantum phase transitions
    N. H. March, and Z. D. Zhang
    J. Math. Chem. 51, 1694 (2013).
19. 5259 Explicit form of Pauli potential for direct derivation of pair density from a two-particle differential equation for the quintet state of four electrons with harmonic interparticle interactions
    A. Akbari, C. Amovilli, N. H. March, and A. Rubio
    J. Math. Chem. 51, 1462 (2013).
20. 5260 A proposed family of variationally correlated first-order density matrices for spin-polarized three-electron model atoms
    A. Akbari, N. H. March, and A. Rubio
    J. Math. Chem. 51, 763 (2013).