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7230 results: 7170 articles and 60 books or book chapters

1. 5581 Design of effective kernels for spectroscopy and molecular transport: Time-dependent current-density-functional theory
   M. Gatti
   J. Chem. Phys. 134, 084102 (2011).
2. 5582 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).
3. 5583 Fractional spin in reduced density-matrix functional theory
   N. Helbig, G. Theodorakopoulos, and N. N. Lathiotakis
   J. Chem. Phys. 135, 054109 (2011).
4. 5584 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).
5. 5585 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).
6. 5586 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).
7. 5587 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).
8. 5588 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).
9. 5589 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).
10. 5590 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).
11. 5591 Kinetic energy distribution of multiply charged ions in Coulomb explosion of Xe clusters
    A. Heidenreich, and J. Jortner
    J. Chem. Phys. 134, 074315 (2011).
12. 5592 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).
13. 5593 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).
14. 5594 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).
15. 5595 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).
16. 5596 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).
17. 5597 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).
18. 5598 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).
19. 5599 Reliability assessment of the complete 3D etch rate distribution of Si in anisotropic etchants based on vertically micromachined wagon wheel samples
    M. A. Gosalvez, P. Pal, N. Ferrando, and K. Sato
    J. Micromech. Microeng. 21, 125008 (2011).
20. 5600 Experimental procurement of the complete 3D etch rate distribution of Si in anisotropic etchants based on vertically micromachined wagon wheel samples
    M. A. Gosalvez, P. Pal, N. Ferrando, H. Hida, and K. Sato
    J. Micromech. Microeng. 21, 125007 (2011).