Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations Jin-Qiao LeiKe LiuXiao-Lin Zhou Erratum 03 October 2017 Article: 115
Substituent effects in cubane and hypercubane: a DFT and QTAIM study Fabio Pichierri Regular Article 30 September 2017 Article: 114
Two-point weighted density approximations for the kinetic energy density functional Debajit ChakrabortyRogelio Cuevas-SaavedraPaul W. Ayers Regular Article 26 September 2017 Article: 113
Fast calculation of two-electron-repulsion integrals: a numerical approach Pedro E. M. Lopes Regular Article 23 September 2017 Article: 112
Effect of alloying on the catalytic properties of Pt–Ni bimetallic subnanoclusters: a theoretical investigation Yuhua ChiLianming ZhaoWenyue Guo Regular Article 22 September 2017 Article: 111
Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry Yuan MaHuiqing YangJinglai Zhang Regular Article 22 September 2017 Article: 110
Density functional theory study on structural and mechanical properties of graphene, T-graphene, and R-graphyne R. Majidi Regular Article 22 September 2017 Article: 109
Comprehensive approach to simulate vibrationally resolved phosphorescence spectra of gold(III) complexes using DFT including temperature effects Hayat AyacheDalila HammoutèneCamille Latouche Regular Article 21 September 2017 Article: 108
Activation of acetonitrile by gas-phase uranium: bond structure analysis and spin–flip reaction mechanism Xiaoli WangYongcheng WangYuwei Zhang Regular Article 20 September 2017 Article: 107
About Lewis’s heritage: chemical interpretations and quantum chemistry Bernard Silvi Regular Article 20 September 2017 Article: 106
Mechanistic insights into the γ-elimination reaction of l-methionine catalyzed by methionine γ-lyase (MGL) Beibei LinGe TianYongjun Liu Regular Article 18 September 2017 Article: 105
A molecular electron density theory study of [3 + 2] cycloaddition reactions of chiral azomethine ylides with β-nitrostyrene Lilia NasriMar Ríos-GutiérrezLuis R. Domingo Regular Article 06 September 2017 Article: 104
Is curcumin a good scavenger of reactive oxygen species? A computational investigation Sima AnjomshoaMansoor NamazianMohammad R. Noorbala Regular Article 05 September 2017 Article: 103
Mechanistic insights into silver-catalyzed intramolecular aminofluorination of activated allene Zhang Xiang Regular Article 01 September 2017 Article: 102
Do fractionally incremented nuclear charges improve time-dependent density functional theory excitation energies as reliably as fractional orbital populations? Darya N. KomsaViktor N. Staroverov Regular Article 28 August 2017 Article: 101
Scaling reducibility of metal oxides Z. HelaliA. JedidiC. Minot Regular Article 23 August 2017 Article: 100
Charge transport, optical and nonlinear optical properties of \(\hbox {CF}_{3}\)-substituted acene compounds: a DFT study Smruti Ranjan SahooSridhar SahuSagar Sharma Regular Article 21 August 2017 Article: 99
The CO2 dissociation mechanism on the small copper clusters—the influence of geometry Oskar KlajaJerzy SzczygiełBartłomiej M. Szyja Regular Article Open access 19 August 2017 Article: 98
The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations Jin-Qiao LeiKe LiuXiao-Lin Zhou Regular Article 18 August 2017 Article: 97
Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations Alexey I. BaranovÁngel Martín Pendás Regular Article Open access 09 August 2017 Article: 96
Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanol Maxim V. ZabalovRoald P. Tiger Regular Article 07 August 2017 Article: 95
