Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory Artur RatkiewiczLam K. HuynhThanh N. Truong Regular Article Open access 05 February 2013 Article: 1344
On the transferability of fractional contributions to the hydration free energy of amino acids Josep M. CampaneraXavier BarrilF. Javier Luque Regular Article 02 February 2013 Article: 1343
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study Ying LiuCuihong SunXiaofang Li Regular Article 30 January 2013 Article: 1341
Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations G. A. CeolinR. C. de BerrêdoF. E. Jorge Regular Article 30 January 2013 Article: 1339
MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers R. VerzeniO. MóM. Yáñez Regular Article 30 January 2013 Article: 1338
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2 Albert PoaterLuigi Cavallo Regular Article 29 January 2013 Article: 1336
Dispersion-corrected Rung 3.5 density functionals Jessie GirgisBenjamin G. Janesko Regular Article 25 January 2013 Article: 1335
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers Lauren J. AbbottKyle E. HartCoray M. Colina Regular Article 29 January 2013 Article: 1334
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method Sayee Prasaad BalajiSondre K. SchnellThijs J. H. Vlugt Regular Article 25 January 2013 Article: 1333
Validity of molecular dynamics simulations for soft matter: average effects Sangrak Kim Regular Article 22 January 2013 Article: 1332
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 VelaMercè DeumalJuan J. Novoa Regular Article 05 February 2013 Article: 1331
Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states Joaquín CalboJuan AragóEnrique Ortí Regular Article 22 January 2013 Article: 1330
Electronic structure studies of diradicals derived from Closo-Carboranes Josep M. OlivaDiego R. AlcobaAlicia Torre Regular Article 22 January 2013 Article: 1329
Alkyl mercury compounds: an assessment of DFT methods M. Merced Montero-CampilloAl Mokhtar LamsabhiManuel Yáñez Regular Article 11 January 2013 Article: 1328
An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction H. Aksu Regular Article 19 January 2013 Article: 1325
Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach Yang SongFeng Wang Regular Article 16 January 2013 Article: 1324
Low-energy nanoscale clusters of (TiC) n n = 6, 12: a structural and energetic comparison with MgO Oriol Lamiel-GarciaStefan T. BromleyFrancesc Illas Regular Article 22 January 2013 Article: 1312
