Volume 132, Issue 3, March 2013

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

In this issue (18 articles)

  1. Regular Article

    Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory

    Artur Ratkiewicz, Lam K. Huynh, Quoc B. Pham… Article:1344
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    Regular Article

    On the transferability of fractional contributions to the hydration free energy of amino acids

    Josep M. Campanera, Xavier Barril, F. Javier Luque Article:1343
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    Regular Article

    The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study

    Ying Liu, Cuihong Sun, Shaowen Zhang, Xiaofang Li Article:1341
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    Regular Article

    Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations

    G. A. Ceolin, R. C. de Berrêdo, F. E. Jorge Article:1339
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    Regular Article

    MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers

    R. Verzeni, O. Mó, A. Cimas, I. Corral, M. Yáñez Article:1338
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    Regular Article

    Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2

    Albert Poater, Luigi Cavallo Article:1336
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    Regular Article

    Dispersion-corrected Rung 3.5 density functionals

    Jessie Girgis, Benjamin G. Janesko Article:1335
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    Regular Article

    Polymatic: a generalized simulated polymerization algorithm for amorphous polymers

    Lauren J. Abbott, Kyle E. Hart, Coray M. Colina Article:1334
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    Regular Article

    Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method

    Sayee Prasaad Balaji, Sondre K. Schnell… Article:1333
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    Regular Article

    Validity of molecular dynamics simulations for soft matter: average effects

    Sangrak Kim Article:1332
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    Regular Article

    A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes

    Sergi Vela, Mercè Deumal, Mark M. Turnbull, Juan J. Novoa Article:1331
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    Regular Article

    Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states

    Joaquín Calbo, Juan Aragó, Enrique Ortí Article:1330
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    Regular Article

    Electronic structure studies of diradicals derived from Closo-Carboranes

    Josep M. Oliva, Diego R. Alcoba, Luis Lain, Alicia Torre Article:1329
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    Regular Article

    Alkyl mercury compounds: an assessment of DFT methods

    M. Merced Montero-Campillo, Al Mokhtar Lamsabhi… Article:1328
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    Regular Article

    An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction

    H. Aksu Article:1325
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    Regular Article

    Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach

    Yang Song, Feng Wang Article:1324
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    Preface

    Preface

    Fernando R. Ornellas, Maria João Ramos Article:1319
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    Regular Article

    Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO

    Oriol Lamiel-Garcia, Stefan T. Bromley, Francesc Illas Article:1312
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