Volume 132, Issue 1, January 2013

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

In this issue (12 articles)

  1. No Access

    Regular Article

    A model-integrated computing approach to nanomaterials simulation

    Christopher R. Iacovella, Gergely Varga, Janos Sallai… Article:1315
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  2. No Access

    Regular Article

    Br2 dissociation in water clusters: the catalytic role of water

    J. J. Santoyo-Flores, A. Cedillo, M. I. Bernal-Uruchurtu Article:1313
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  3. No Access

    Regular Article

    Ice growth from supercooled aqueous solutions of reactive oxygen species

    Thilanga P. Liyana-Arachchi, Kalliat T. Valsaraj… Article:1309
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  4. No Access

    Regular Article

    First-principles study of structure and stability in Si–C–O-based materials

    A. Morales-García, M. Marqués, J. M. Menéndez… Article:1308
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  5. No Access

    Regular Article

    Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

    Benjamin Schmidt, Wolfgang Quapp Article:1305
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  6. No Access

    Regular Article

    Repulsion integrals involving Slater-type functions and Yukawa potential

    Jaime Fernández Rico, Rafael López, Guillermo Ramírez… Article:1304
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  7. No Access

    Regular Article

    Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane

    Yongle Li, Hua Guo Article:1303
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  8. No Access

    Regular Article

    Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials

    Ling-Ling Zhang, He Ren, Yan Zhang, Rong-Shun Wang… Article:1302
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  9. No Access

    Regular Article

    Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical

    Marc E. Segovia, Kenneth Irving, Oscar N. Ventura Article:1301
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  10. No Access

    Regular Article

    Electronic structure analysis of small gold clusters Au m (m ≤ 16) by density functional theory

    Giuseppe Zanti, Daniel Peeters Article:1300
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  11. No Access

    Regular Article

    Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil

    Carlos Bistafa, Sylvio Canuto Article:1299
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  12. No Access

    Regular Article

    A simple DFT-based diagnostic for nondynamical correlation

    Uma R. Fogueri, Sebastian Kozuch, Amir Karton… Article:1291
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