Intramolecular halogen bonding: an interacting quantum atoms study Meziane Yahia-OuahmedVincent TognettiLaurent Joubert Regular Article 04 February 2016 Article: 45
How well can B3LYP heats of formation be improved by dispersion correction models? Yuwei ZhouJianming WuXin Xu Regular Article 03 February 2016 Article: 44
Optimal-continuum and multicentered Gaussian basis sets for high-harmonic generation spectroscopy Emanuele CocciaEleonora Luppi Regular Article 02 February 2016 Article: 43
A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor Dapeng YangPeiying LiJian Lv Regular Article 02 February 2016 Article: 42
One- and two-photon activity of diketopyrrolopyrrole-Zn-porphyrin conjugates: linear and quadratic density functional response theory applied to model systems Md. Mehboob AlamChantal Daniel Regular Article 01 February 2016 Article: 41
Investigating the role of the π-bridge characteristics in donor–π-spacer–acceptor type dyes for solar cell application: a theoretical study Bertrand XerriFrédéric LabatCarlo Adamo Regular Article 01 February 2016 Article: 40
Probing the ESIPT process in 2-amino-1,4-naphthoquinone: thermodynamics properties, solvent effect and chemometric analysis Eduardo Pereira RochaTeodorico Castro Ramalho Regular Article 30 January 2016 Article: 39
The key role of the sequential proton loss electron transfer mechanism on the free radical scavenging activity of some melatonin-related compounds Ruslán Álvarez-DidukAnnia GalanoRussel J. Reiter Regular Article 30 January 2016 Article: 38
Role of water in intramolecular proton transfer reactions of formamide and thioformamide Daniela Guzmán-AngelRicardo Inostroza-RiveraAlejandro Toro-Labbé Regular Article 28 January 2016 Article: 37
Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations J. MaulI. M. G. SantosA. Erba Regular Article 28 January 2016 Article: 36
Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements Noèlia Pueyo BellafontGabriel Álvarez SaizFrancesc Illas Regular Article 28 January 2016 Article: 35
Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides Lei ZhangWei LiShuhua Li Regular Article 25 January 2016 Article: 34
Modeling p-type charge transport in thienoacene analogs of pentacene Sofia CanolaClaudia PecoraroFabrizia Negri Regular Article 25 January 2016 Article: 33
Energy, structure and topological characterization of the isomers of the 1/2 diacetyl/water complex D. DargentE. L. ZinsM. E. Alikhani Regular Article 25 January 2016 Article: 32
Theoretical study on the excited-state π-stacking versus intermolecular hydrogen-transfer processes in the guanine–cytosine/cytosine trimer Antonio Francés-MonerrisJavier Segarra-MartíDaniel Roca-Sanjuán Regular Article 16 January 2016 Article: 31
A theoretical study on the anticancer drug Au(I) N-heterocyclic carbine complexes [(R2Im)2Au]+ (R = Me, Et, i-Pr, and n-Pr) binding to cysteine and selenocysteine residues Xiaoyu ZhouLixin Zhou Regular Article 12 January 2016 Article: 30
22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization Marta E. AlbertoClara ComuzziNino Russo Regular Article 12 January 2016 Article: 29
Radiation damage in X-ray crystallography: a quantum-mechanical study of photoinduced defect formation in beeswax-analogue n-eicosane crystals Leonardo BernasconiJosé Brandao-Neto Regular Article 08 January 2016 Article: 28
A computational approach to the resonance Raman spectrum of doxorubicin in aqueous solution Marta OlszówkaRosario RussoChiara Cappelli Regular Article 08 January 2016 Article: 27
