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7092 results: 7049 articles and 43 books or book chapters

1. 5441 A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains
   R. P. Miranda, A. J. Fisher, L. Stella, and A. P. Horsfield
   J. Chem. Phys. 134, 244102 (2011).
2. 5442 Positron annihilation and relaxation dynamics from dielectric spectroscopy and nuclear magnetic resonance: Cis-trans-1,4-poly(butadiene)
   J. Bartos, O. Sausa, G. A. Schwartz, A. Alegria, J. M. Alberdi, A. Arbe, J. Kristiak, and J. Colmenero
   J. Chem. Phys. 134, 164507 (2011).
3. 5443 Design of effective kernels for spectroscopy and molecular transport: Time-dependent current-density-functional theory
   M. Gatti
   J. Chem. Phys. 134, 084102 (2011).
4. 5444 Study of the structure and dynamics of poly(vinyl pyrrolidone) by molecular dynamics simulations validated by quasielastic neutron scattering and x-ray diffraction experiments
   R. Busselez, A. Arbe, F. Alvarez, J. Colmenero, and B. Frick
   J. Chem. Phys. 134, 054904 (2011).
5. 5445 Fractional spin in reduced density-matrix functional theory
   N. Helbig, G. Theodorakopoulos, and N. N. Lathiotakis
   J. Chem. Phys. 135, 054109 (2011).
6. 5446 A natural orbital functional for multiconfigurational states
   M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, and J. M. Ugalde
   J. Chem. Phys. 134, 164102 (2011).
7. 5447 Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study
   L. Chiodo, M. Salazar, A. H. Romero, S. Laricchia, F. Della Sala, and A. Rubio
   J. Chem. Phys. 135, 244704 (2011).
8. 5448 Determining concentration depth profiles in fluorinated networks by means of electric force microscopy
   L. A. Miccio, M. M. Kummali, P. E. Montemartini, P. A. Oyanguren, G. A. Schwartz, A. Alegria, and J. Colmenero
   J. Chem. Phys. 135, 064704 (2011).
9. 5449 Unoccupied states in Cu and Zn octaethyl-porphyrin and phthalocyanine
   P. L. Cook, W. Yang, X. Liu, J. Maria Garcia-Lastra, A. Rubio, and F. J. Himpsel
   J. Chem. Phys. 134, 204707 (2011).
10. 5450 Quasielastic neutron scattering study of hydrogen motions in an aqueous poly(vinyl methyl ether) solution
    S. Capponi, A. Arbe, S. Cerveny, R. Busselez, B. Frick, J. P. Embs, and J. Colmenero
    J. Chem. Phys. 134, 204906 (2011).
11. 5451 The free volume of poly(vinyl methylether) as computed in a wide temperature range and at length scales up to the nanoregion
    D. Racko, S. Capponi, F. Alvarez, and J. Colmenero
    J. Chem. Phys. 134, 044512 (2011).
12. 5452 Quantum chemical assessment of the binding energy of CuO+
    E. Rezabal, J. Gauss, J. M. Matxain, R. Berger, M. Diefenbach, and M. C. Holthausen
    J. Chem. Phys. 134, 064304 (2011).
13. 5453 Kinetic energy distribution of multiply charged ions in Coulomb explosion of Xe clusters
    A. Heidenreich, and J. Jortner
    J. Chem. Phys. 134, 074315 (2011).
14. 5454 Complete vs Restricted Active Space Perturbation Theory Calculation of the Cr-2 Potential Energy Surface
    F. Ruiperez, F. Aquilante, J. M. Ugalde, and I. Infante
    J. Chem. Theory Comput. 7, 1640 (2011).
15. 5455 Theoretical study of the structural stability and the electronic properties of AlmHn clusters
    J. I. Martinez, F. Calle-Vallejo, V. Tripkovic, and J. A. Alonso
    J. Comput. Theor. Nanosci. 8, 609 (2011).
16. 5456 Features of quasiparticle decay in 2D electronic systems with spin-orbit interaction
    I. A. Nechaev, V. M. Silkin, and E. V. Chulkov
    J. Exp. Theor. Phys. 112, 134 (2011).
17. 5457 Magnetic ordering in digital alloys of group-IV semiconductors with 3d-transition metals
    M. M. Otrokov, V. V. Tugushev, A. Ernst, S. A. Ostanin, V. M. Kuznetsov, and E. V. Chulkov
    J. Exp. Theor. Phys. 112, 625 (2011).
18. 5458 A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH
    J. I. Mujika, X. Lopez, E. Rezabal, R. Castillo, S. Marti, V. Moliner, and J. M. Ugalde
    J. Inorg. Biochem. 105, 1446 (2011).
19. 5459 Are the critical exponents for Anderson localization due to disorder well understood?
    Z. D. Zhang, and N. H. March
    J. Math. Chem. 49, 816 (2011).
20. 5460 Simulating anisotropic etching of silicon in any etchant: evolutionary algorithm for the calibration of the continuous cellular automaton
    M. A. Gosalvez, N. Ferrando, Y. Xing, P. Pal, K. Sato, J. Cerda, and R. Gadea
    J. Micromech. Microeng. 21, 065017 (2011).