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6923 results: 6885 articles and 38 books or book chapters

Last updated: 2026/01/05
  1. Scientific article 5001 sp(3) Hybrid orbitals and ionization energies of methane from PNOF5
    J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, and J. M. Ugalde
    Chem. Phys. Lett. 531, 272 (2012).
  2. Scientific article 5002 Densely substituted unnatural L- and D-prolines as catalysts for highly enantioselective stereodivergent (3+2) cycloadditions and aldol reactions
    E. Conde, D. Bello, A. de Cozar, M. Sanchez, M. A. Vazquez, and F. P. Cossio
    Chem. Sci. 3, 1486 (2012).
  3. Scientific article 5003 Supramolecular Assembly of Diplatinum Species through Weak PtII center dot center dot center dot PtII Intermolecular Interactions: A Combined Experimental and Computational Study
    A. Perez Paz, L. A. Espinosa Leal, M. -R. Azani, A. Guijarro, P. J. Sanz Miguel, G. Givaja, O. Castillo, R. Mas-Balleste, F. Zamora, and A. Rubio
    Chem.-Eur. J. 18, 13787 (2012).
  4. Scientific article 5004 Stabilizing H-3(-): Or Are We Stabilizing a Proton?
    S. J. Grabowski, and R. Hoffmann
    ChemPhysChem 13, 2286 (2012).
  5. Scientific article 5005 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).
  6. Scientific article 5006 Non-covalent interactions Preface
    I. Alkorta, and S. J. Grabowski
    Comput. Theor. Chem. 998, 1 (2012).
  7. Scientific article 5007 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).
  8. Scientific article 5008 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).
  9. Scientific article 5009 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).
  10. Scientific article 5010 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).
  11. Scientific article 5011 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).
  12. Scientific article 5012 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).
  13. Scientific article 5013 Editorial: Challenges and solutions in GW calculations for complex systems
    F. Giustino, P. Umari, and A. Rubio
    Eur. Phys. J. B 85, 319 (2012).
  14. Scientific article 5014 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).
  15. Scientific article 5015 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).
  16. Scientific article 5016 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).
  17. Scientific article 5017 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).
  18. Scientific article 5018 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).
  19. Scientific article 5019 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).
  20. Scientific article 5020 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).
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