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6915 results: 6877 articles and 38 books or book chapters

1. 5001 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).
2. 5002 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).
3. 5003 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).
4. 5004 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).
5. 5005 Editorial: Challenges and solutions in GW calculations for complex systems
   F. Giustino, P. Umari, and A. Rubio
   Eur. Phys. J. B 85, 319 (2012).
6. 5006 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).
7. 5007 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).
8. 5008 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).
9. 5009 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).
10. 5010 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).
11. 5011 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).
12. 5012 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).
13. 5013 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).
14. 5014 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).
15. 5015 Cluster glasses of ultrasoft particles
    D. Coslovich, M. Bernabei, and A. J. Moreno
    J. Chem. Phys. 137, 184904 (2012).
16. 5016 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).
17. 5017 Dynamical reaction pathways in Eley-Rideal recombination of nitrogen from W(100)
    E. Quintas-Sanchez, P. Larregaray, C. Crespos, L. Martin-Gondre, J. Rubayo-Soneira, and J. -C. Rayez
    J. Chem. Phys. 137, 064709 (2012).
18. 5018 Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected Molecules
    X. Lopez, F. Ruiperez, M. Piris, J. M. Matxain, E. Matito, and J. M. Ugalde
    J. Chem. Theory Comput. 8, 2646 (2012).
19. 5019 Molecular diversity, metabolic transformation, and evolution of carotenoid feather pigments in cotingas (Aves: Cotingidae)
    R. O. Prum, A. M. LaFountain, J. Berro, M. C. Stoddard, and H. A. Frank
    J. Comp. Physiol. B-Biochem. Syst. Environ. Physiol. 182, 1095 (2012).
20. 5020 Electron-pair density decomposition for core-valence separable systems
    J. Wang, Y. Wang, and J. M. Ugalde
    J. Comput. Chem. 33, 2243 (2012).