Permeability of 5-aminolevulinic acid oxime derivatives in lipid membranes Emma S. E. ErikssonEdvin ErdtmanLeif A. Eriksson Regular Article 07 January 2016 Article: 26
Describing excited states of [n]cycloparaphenylenes by hybrid and double-hybrid density functionals: from isolated to weakly interacting molecules J. C. Sancho-GarcíaC. AdamoA. J. Pérez-Jiménez Regular Article 07 January 2016 Article: 25
A theoretical analysis of the effects of electron-withdrawing substitutions on electronic structures and phosphorescent efficiency of a series of Ir(III) complexes with 2-phenylpyridine ligands Xue-Feng RenGuo-Jun KangXiang-Kun Ren Regular Article 05 January 2016 Article: 24
Theoretical study of triiodide reduction reaction on nitrogen-doped graphene for dye-sensitized solar cells Yuyan ZhangJuanyuan HaoCe Hao Regular Article 05 January 2016 Article: 23
Reductive coupling of carbon monoxide to glycolaldehyde and hydroxypyruvaldehyde polyanions in binuclear cyclopentadienyl lanthanum and lutetium derivatives: analogies to cyclooctatetraene thorium chemistry Huidong LiHao FengYinxue Liu Regular Article 05 January 2016 Article: 22
Computationally designed zirconium organometallic catalyst for direct epoxidation of alkenes without allylic H atoms: aromatic linkage eliminates formation of inert octahedral complexes Bo YangThomas A. Manz Regular Article 04 January 2016 Article: 21
Understanding the ring-opening, chelation and non-chelation reactions between nedaplatin and thiosulfate: a DFT study based on NBO, ETS-NOCV and QTAIM Snehasis Banerjee Regular Article 31 December 2015 Article: 20
Preface to the special collection of theoretical chemistry accounts in honour of Péter R. Surján Ágnes SzabadosMihály KállayPéter G. Szalay Preface 31 December 2015 Article: 19
Novel approach for predicting partition coefficients of linear perfluorinated compounds Abdel HidalgoNelaine Mora-Diez Regular Article 31 December 2015 Article: 18
A gas-phase ab initio study of the hydrolysis of HCN Futing XiaPing NingHua Zhu Regular Article 29 December 2015 Article: 17
Accessing the free energy profile of a ring closure in a proline-catalyzed reaction using a reactive force field Pierre O. HubinDenis JacqueminDaniel P. Vercauteren Regular Article 28 December 2015 Article: 16
Reaction pathway for cocaine hydrolase-catalyzed hydrolysis of (+)-cocaine Yuan YaoJunjun LiuChang-Guo Zhan Regular Article 28 December 2015 Article: 15
Coumarin-based donor–π–acceptor organic dyes for a dye-sensitized solar cell: photophysical properties and electron injection mechanism Supawadee NamuangrukSiriporn JungsuttiwongMasahiro Ehara Regular Article 28 December 2015 Article: 14
Deviation from the anti-Markovnikov rule: a computational study of the regio- and stereoselectivity of diene hydroboration reactions Laurence HamdanKhaled Abdel-MaksoudEdina Rosta Regular Article Open access 26 December 2015 Article: 13
Adsorption of proline, hydroxyproline and glycine on anatase (001) surface: a first-principle study M. SowmiyaK. Senthilkumar Regular Article 23 December 2015 Article: 12
The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path Josep Maria BofillWolfgang Quapp Regular Article 23 December 2015 Article: 11
Vibrational, rotational and translational effects on the OH(v, j) + CH4(v 1, v 2, v 3, v 4) dynamics reaction: a quasi-classical trajectory study J. Espinosa-GarciaC. RangelJ. C. Corchado Regular Article 23 December 2015 Article: 10
Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory? Martial Boggio-PasquaJean-Louis Heully Regular Article 22 December 2015 Article: 9
Photophysical properties prediction of selenium- and tellurium-substituted thymidine as potential UVA chemotherapeutic agents Jenny PirilloBruna Clara De SimoneNino Russo Regular Article 21 December 2015 Article: 8
Dibenzyl disulfide adsorption on Cu(111) surface: a DFT study Mario Saavedra-TorresFrederik TielensJuan C. Santos Regular Article 21 December 2015 Article: 7
Efficient calculation of the density response function from generalized polarizabilities Tomasz JanowskiKrzysztof WolinskiPeter Pulay Regular Article 21 December 2015 Article: 6
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations Francesco Muniz-MirandaDavide PrestiAlfonso Pedone Regular Article 15 December 2015 Article: 5
Theoretical study on the photodegradation reaction of deca-BDE in THF in the presence of furan Lu PanJiaxu ZhangWensheng Bian Regular Article 14 December 2015 Article: 4
Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states V. N. GlushkovX. Assfeld Regular Article 10 December 2015 Article: 3
Mechanistic study of bismuth-catalyzed direct benzylation of 2,4-pentanediones: the case of BiCl3 and generalization K. HarrathS. BoughdiriM. Hochlaf Regular Article 26 November 2015 Article: 2
A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex Jing ShangTing YuanHua Zhu Regular Article 26 November 2015 Article: 1
