Looking for \(sp^2\) carbon atoms in diamond: a quantum mechanical study of interacting vacancies Giuseppe SansoneSimone SalustroRoberto Dovesi Regular Article 29 January 2018 Article: 29
Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals J. K. DesmaraisA. ErbaR. Dovesi Regular Article 29 January 2018 Article: 28
Tuning the optical and electronic properties of perylene diimides through transversal core extension Joaquín CalboAzahara Doncel-GiménezEnrique Ortí Regular Article 29 January 2018 Article: 27
Long-range exchange limit and dispersion in pure silica zeolites Angel Albavera-MataClaudio M. Zicovich-WilsonAlberto Vela Regular Article 29 January 2018 Article: 26
Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil Marco De La PierreClaude Pouchan Regular Article 29 January 2018 Article: 25
Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential Cleuton de Souza SilvaRogério Custodio Regular Article 25 January 2018 Article: 24
Excited state hyperpolarizability of LiAlH4 computed at the FSMRCCSD level and its use for mixed-frequency laser Unmesh Dutta ChowdhuryArijit Bag Regular Article 25 January 2018 Article: 23
DFT/TDDFT, NPA, and AIM-based study of the molecular switching properties of photocyclization and metallochromism of the DAE complexes Jinting YeLi WangYongqing Qiu Regular Article 24 January 2018 Article: 22
The multiconfiguration Spin-Coupled approach for the description of the three-center two-electron chemical bond of some carbenium and nonclassical ions André G. H. BarbosaAndré M. HenriquesPierre M. Esteves Regular Article 24 January 2018 Article: 21
A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory Qungui WangPeng SongYuanzuo Li Regular Article 23 January 2018 Article: 20
Dynamical resonances in \(\hbox {F}+ {\hbox {H}}_2/\hbox {HD}\) reaction scattering Xueming LiZhigang Sun Regular Article 18 January 2018 Article: 19
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO2 synthesizing of methanol Minmin XingSibei GuoLing Guo Regular Article 16 January 2018 Article: 18
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect Michel RératPanaghiotis KaramanisBernard Kirtman Regular Article 11 January 2018 Article: 17
Hirshfeld-based atomic population analysis of the B, N doping effect in zigzag graphene nanoribbons: \(\pi\) electron density as requirement to follow the B, N doping guidelines Nicolás OteroPanaghiotis KaramanisClaude Pouchan Regular Article 11 January 2018 Article: 16
On the performance of multi-state transition filtering in mixed quantum-classical Liouville surface-hopping simulations: beyond two- and three-state quantum subsystems David Dell’AngeloGabriel Hanna Regular Article 11 January 2018 Article: 15
Supercell-zone folding transformation for bulk crystals and nanotubes R. A. EvarestovA. V. BanduraI. I. Tupitsyn Regular Article 11 January 2018 Article: 14