Volume 132, Issue 2, February 2013

ISSN: 1432-881X (Print) 1432-2234 (Online)

In this issue (14 articles)

  1. No Access

    Regular Article

    A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein

    Carlos Randino, Marc Nadal-Ferret, Ricard Gelabert… Article:1327
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  2. No Access

    Regular Article

    Structures and energetics of organosilanes in the gaseous phase: a computational study

    Ryusuke Futamura, Miguel Jorge, José R. B. Gomes Article:1323
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  3. No Access

    Regular Article

    CO oxidation on Cu-doped Ag clusters

    Wenqiang Ma, Fuyi Chen Article:1322
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  4. No Access

    Regular Article

    Mechanisms and kinetics of hydrogen abstraction of methylhydrazine and deuterated methylhydrazine with H/D atoms

    Li Wang, Yuan Zhao, Jinmiao Wen, Jinglai Zhang Article:1321
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  5. No Access

    Regular Article

    Combining molecular dynamics with Monte Carlo simulations: implementations and applications

    Erik C. Neyts, Annemie Bogaerts Article:1320
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  6. No Access

    Regular Article

    Density functional study of ternary Fe x Co y Ni z (x + y + z = 7) clusters

    Gregorio Guzmán-Ramírez, Pedro Salvador, Juvencio Robles… Article:1318
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  7. Erratum

    Erratum to: Methods of continuous translation of the origin of the current density revisited

    P. Lazzeretti Article:1317
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  8. No Access

    Regular Article

    Comparison of pure and hybrid DFT functionals for geometry optimization and calculation of redox potentials for iron nitrosyl complexes with “μ-SCN” bridging ligands

    Nina Emel’yanova, Nataliya Sanina, Alexander Krivenko… Article:1316
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  9. No Access

    Regular Article

    Structure and stability of organic molecules containing heavy rare gas atoms

    Amelia Fitzsimmons, Mariusz Klobukowski Article:1314
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  10. No Access

    Regular Article

    Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces

    José J. Plata, Veronica Collico, Antonio M. Márquez… Article:1311
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  11. No Access

    Regular Article

    Isodesmic reaction for pK a calculations of common organic molecules

    Sebastián Sastre, Rodrigo Casasnovas, Francisco Muñoz… Article:1310
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  12. Erratum

    Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

    Pedro J. Silva, Marta A. S. Perez, Natércia F. Brás… Article:1307
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  13. Erratum

    Erratum to: Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory

    Robin Haunschild, Wim Klopper Article:1306
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  14. No Access

    Regular Article

    The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

    Mario Piris, Jon M. Matxain, Xabier Lopez… Article:1298
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