Improved convergence of Hartree–Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian Gareth W. RichingsPeter B. Karadakov Regular Article 26 September 2013 Article: 1400
A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal Jan Gerit BrandenburgStefan Grimme Regular Article 24 September 2013 Article: 1399
Shortcomings of CVD modeling of SiC today Ö. DanielssonP. SukkaewE. Janzén Regular Article 01 October 2013 Article: 1398
Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol Nawee KungwanRathawat DaengngernMario Barbatti Regular Article 21 September 2013 Article: 1397
Probing the performances of HISS functionals for the description of excited states of molecular systems Romain Paulino NetoDenis JacqueminIlaria Ciofini Regular Article 27 September 2013 Article: 1396
Naphthalene dimer and naphthalene dimer with Ar: calibration calculations and the effect of Ar on the stability and vibrational frequencies Charles W. BauschlicherAlessandra Ricca Regular Article 17 September 2013 Article: 1395
Theoretical study of the complex reaction of O(3P) with cis-2-butene Boulanouar MessaoudiSidi Mohamed MekellecheNelaine Mora-Diez Regular Article 11 September 2013 Article: 1394
Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach Laura Zanetti-PolziPaolo MarracinoAndrea Amadei Regular Article 13 September 2013 Article: 1393
How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure K. FinzelM. Kohout Regular Article 15 September 2013 Article: 1392