A fragment-based approximation of the Pauli kinetic energy Kati FinzelMiroslav Kohout Regular Article 24 November 2018 Article: 182
Computational study on the hydrolysis of halomethanes Min RuanHua HouXiaohua Zuo Regular Article 24 November 2018 Article: 181
Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands Djebar HadjiHouari Brahim Regular Article 23 November 2018 Article: 180
Comparison of halide donators based on pi···M (M = Cu, Ag, Au), pi···H and pi···halogen bonds Baishu ZhengYi LiuQingzhong Li Regular Article 22 November 2018 Article: 179
Electronic transport induced by edge modification of graphene electrodes in single molecular device Jingjuan YangXiaoxiao HanBaoan Bian Regular Article 21 November 2018 Article: 178
Dipolar cycloadditions and the “|Δμ| big is good” rule: a computational study Ramón Alain Miranda-QuintanaPaul W. Ayers Regular Article 21 November 2018 Article: 177
Computational explanation for interaction between amino acid and nitrogen-containing graphene Jian-Houng ChenHsin-Tsung Chen Regular Article 21 November 2018 Article: 176
Editorial: in memoriam János G. Ángyán (1956–2017) P. ReinhardtS. LebègueP. R. Surján Editorial 15 November 2018 Article: 175
Modeling induction phenomena in amino acid cation–\(\pi \) interactions Chetan Raj RupakhetiBenoît RouxChris Chipot Regular Article 15 November 2018 Article: 174
Natural orbitals of the ground state of the two-electron harmonium atom Jerzy Cioslowski Regular Article Open access 11 November 2018 Article: 173
Molecular interactions in electron-groups embedding generalized valence bond picture Ewa PastorczakKatarzyna Pernal Regular Article Open access 11 November 2018 Article: 172
Spherical box model for London dispersion interactions Georg Jansen Regular Article 08 November 2018 Article: 171
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond Fabien PascaleSimone SalustroRoberto Dovesi Regular Article 08 November 2018 Article: 170
Multiple impurities and combined local density approximations in site-occupation embedding theory Bruno SenjeanNaoki NakataniEmmanuel Fromager Regular Article 07 November 2018 Article: 169
Range-separated density-functional theory applied to the beryllium dimer and trimer Peter ReinhardtJulien ToulouseAndreas Savin Regular Article 07 November 2018 Article: 168
Does the exchange–correlation kernel fxc have a very long-ranged dependence on the groundstate electron density? John F. DobsonJános G. ÁngyánTim Gould Regular Article 07 November 2018 Article: 167
Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes Derk P. KooiPaola Gori-Giorgi Regular Article Open access 03 November 2018 Article: 166
Random phase approximation in projected oscillator orbitals Bastien Mussard Regular Article 02 November 2018 Article: 165
Transition state optimization of periodic systems using delocalized internal coordinates Tomáš Bučko Regular Article 02 November 2018 Article: 164
Conical intersection properties unraveled by the position spread tensor Alekos SegalinaAntonio Francés-MonerrisAntonio Monari Regular Article 02 November 2018 Article: 163
Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism Dóra J. KissJulianna OláhGyörgy G. Ferenczy Regular Article 02 November 2018 Article: 162
Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation E. P. HessouW. G. KanhounnonM. Badawi Regular Article 02 November 2018 Article: 161
