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6819 results: 6781 articles and 38 books or book chapters

Last updated: 2025/10/21
  1. Scientific article 4901 The Nature of Chemical Bonds from PNOF5 Calculations
    J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, and J. M. Ugalde
    ChemPhysChem 13, 2297 (2012).
  2. Scientific article 4902 Non-covalent interactions Preface
    I. Alkorta, and S. J. Grabowski
    Comput. Theor. Chem. 998, 1 (2012).
  3. Scientific article 4903 Non-covalent interactions in NH4+center dot center dot center dot(C2H2)(n) ammonium cation-acetylene
    S. J. Grabowski
    Comput. Theor. Chem. 992, 70 (2012).
  4. Scientific article 4904 Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces
    V. Moron, L. Martin-Gondre, C. Crespos, P. Larregaray, P. Gamallo, and R. Sayos
    Comput. Theor. Chem. 990, 132 (2012).
  5. Scientific article 4905 Energy dissipation channels in the adsorption of N on Ag(111)
    L. Martin-Gondre, G. A. Bocan, M. Alducin, J. I. Juaristi, and R. Diez Muino
    Comput. Theor. Chem. 990, 126 (2012).
  6. Scientific article 4906 Normalization of the Gaussian binning trajectory method for indirect reactions
    L. Bonnet, P. Larregaray, W. Arbelo-Gonzalez, and M. de Castro-Vitores
    Comput. Theor. Chem. 990, 30 (2012).
  7. Scientific article 4907 The strength of frustration and quantum fluctuations in LiVCuO4
    S. Nishimoto, S. -L. Drechsler, R. Kuzian, J. Richter, J. Malek, M. Schmitt, J. van den Brink, and H. Rosner
    EPL 98, 37007 (2012).
  8. Scientific article 4908 Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene
    E. Cannuccia, and A. Marini
    Eur. Phys. J. B 85, 320 (2012).
  9. Scientific article 4909 Editorial: Challenges and solutions in GW calculations for complex systems
    F. Giustino, P. Umari, and A. Rubio
    Eur. Phys. J. B 85, 319 (2012).
  10. Scientific article 4910 Electronic and magnetic properties of NiS2, NiSSe and NiSe2 by a combination of theoretical methods
    C. Schuster, M. Gatti, and A. Rubio
    Eur. Phys. J. B 85, 325 (2012).
  11. Scientific article 4911 Study of tetrabutylammonium bromide in aqueous solution by neutron scattering
    D. Bhowmik, N. Malikova, J. Teixeira, G. Meriguet, O. Bernard, P. Turq, and W. Haeussler
    Eur. Phys. J.-Spec. Top. 213, 303 (2012).
  12. Scientific article 4912 Hot Carrier Solar Cells: Controlling Thermalization in Ultrathin Devices
    A. Le Bris, J. Rodiere, C. Colin, S. Collin, J. -L. Pelouard, R. Esteban, M. Laroche, J. -J. Greffet, and J. -F. Guillemoles
    IEEE J. Photovolt. 2, 506 (2012).
  13. Scientific article 4913 Molecular Conductance in Relation to Inverse Transport Theory and to Chemical Bond Order
    D. J. Klein, and N. H. March
    Int. J. Quantum Chem. 112, 99 (2012).
  14. Scientific article 4914 Inertness and degradation of (0001) surface of Bi2Se3 topological insulator
    V. A. Golyashov, K. A. Kokh, S. V. Makarenko, K. N. Romanyuk, I. P. Prosvirin, A. V. Kalinkin, O. E. Tereshchenko, A. S. Kozhukhov, D. V. Sheglov, S. V. Eremeev, S. D. Borisova, and E. V. Chulkov
    J. Appl. Phys. 112, 113702 (2012).
  15. Scientific article 4915 Isotope effect in the superconducting high-pressure simple cubic phase of calcium from first principles
    I. Errea, B. Rousseau, and A. Bergara
    J. Appl. Phys. 111, 112604 (2012).
  16. Scientific article 4916 Non-adiabatic effects within a single thermally averaged potential energy surface: Thermal expansion and reaction rates of small molecules
    J. L. Alonso, A. Castro, J. Clemente-Gallardo, P. Echenique, J. J. Mazo, V. Polo, A. Rubio, and D. Zueco
    J. Chem. Phys. 137, 22A533 (2012).
  17. Scientific article 4917 Vibrational deexcitation and rotational excitation of H-2 and D-2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
    A. S. Muzas, J. I. Juaristi, M. Alducin, R. Diez Muino, G. J. Kroes, and C. Diaz
    J. Chem. Phys. 137, 064707 (2012).
  18. Scientific article 4918 Component dynamics in polyvinylpyrrolidone concentrated aqueous solutions
    R. Busselez, A. Arbe, S. Cerveny, S. Capponi, J. Colmenero, and B. Frick
    J. Chem. Phys. 137, 084902 (2012).
  19. Scientific article 4919 Cluster glasses of ultrasoft particles
    D. Coslovich, M. Bernabei, and A. J. Moreno
    J. Chem. Phys. 137, 184904 (2012).
  20. Scientific article 4920 The extended Koopmans' theorem: Vertical ionization potentials from natural orbital functional theory
    M. Piris, J. M. Matxain, X. Lopez, and J. M. Ugalde
    J. Chem. Phys. 136, 174116 (2012).
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