Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen Brian J. DukeRemco W. A. Havenith Regular Article Open access 05 March 2016 Article: 82
Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme Valentina LacivitaMichel RératPhilippe D’Arco Regular Article 05 March 2016 Article: 81
Theoretical studies on the hydrolysis mechanism of acetamiprid Huan SiChaoqing ZhangGuoming Liang Regular Article 02 March 2016 Article: 80
Bond breaking in stretched molecules: multi-reference methods versus density functional theory Gary S. KedzioraStephen A. BarrTimothy D. Breitzman Regular Article 02 March 2016 Article: 79
A computational UV–Vis spectroscopic study of the chemical speciation of 2-mercaptobenzothiazole corrosion inhibitor in aqueous solution Tiago L. P. GalvãoAlena KuznetsovaMário G. S. Ferreira Regular Article 02 March 2016 Article: 78
On the thermodynamic stability of the intermolecular association between Lewis acids and Lewis bases: a DFT study Marcos BecerraMisael Real-EnriquezLuis Rincón Regular Article 01 March 2016 Article: 77
Non-Born–Oppenheimer electron, nuclear and nuclear–electron second-order density matrices for exactly solvable four-particle model system E. V. LudeñaP. IzaD. Zambrano Regular Article 01 March 2016 Article: 76
Stability of transient Cu+Aβ (1–16) species and influence of coordination and peptide configuration on superoxide formation Andrea MiratsJorge Alí-TorresMariona Sodupe Regular Article 01 March 2016 Article: 75
The electronic states of the neutral vacancy in diamond: a quantum mechanical approach Alessandro ZelferinoSimone SalustroRoberto Dovesi Regular Article 01 March 2016 Article: 74
Semiconducting and optical properties of selected binary compounds by linear response DFT+U and hybrid functional methods Roberto GaspariFrédéric LabatAndrea Cavalli Regular Article 01 March 2016 Article: 73
Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazine Jinglai ZhangYuanyuan LiXugeng Guo Regular Article 01 March 2016 Article: 72
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches Rodrigo RecabarrenIsabel Fuenzalida-ValdiviaJans Alzate-Morales Regular Article 01 March 2016 Article: 71
Structural, electronic and optical properties of copper, silver and gold sulfide: a DFT study Javier Amaya SuárezJosé J. PlataJavier Fernández Sanz Regular Article 27 February 2016 Article: 70
Singlet–triplet excitation energies of substituted phenyl cations: a G4(MP2) and G4 theoretical study Sierra RayneKaya Forest Regular Article 27 February 2016 Article: 69
Computational study of the influence of the π-bridge conjugation order of novel molecular derivatives of coumarins for dye-sensitized solar cells using DFT Rody Soto-RojoJesús Baldenebro-LópezDaniel Glossman-Mitnik Regular Article 27 February 2016 Article: 68
On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds Mojtaba Alipour Regular Article 27 February 2016 Article: 67
Quantitative structure–activity relationships to predict sweet and non-sweet tastes Cristian RojasDavide BallabioRoberto Todeschini Regular Article 25 February 2016 Article: 66
Intermolecular perturbation in the self-assembly of melamine A. N. PetelskiDarío J. R. DuarteG. L. Sosa Regular Article 25 February 2016 Article: 65
A topological analysis of the bonding in [M2(CO)10] and [M3(μ-H)3(CO)12] complexes (M = Mn, Tc, Re) Juan F. Van der MaelenJavier A. Cabeza Regular Article 24 February 2016 Article: 64
Difluorodiazirine (CF2N2): a quantum mechanical study of the electron density and of the electrostatic potential in the ground and excited electronic states Luiz Alberto TerrabuioRoberto Luiz Andrade HaidukeChérif F. Matta Regular Article 24 February 2016 Article: 63
On the equivalence of radial potential models for diatomic molecules G. OvandoJ. J. PeñaJ. Morales Regular Article 23 February 2016 Article: 62
Computational design of cucurbituril-acene hybrids for the optical detection of cesium ions: DFT and TD-DFT studies Fabio Pichierri Regular Article 23 February 2016 Article: 61
Reaction dynamics of \(\hbox {CO}_2\) in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA) Changru MaFabio PietrucciWanda Andreoni Regular Article 19 February 2016 Article: 60
Mechanism studies of the chemoselective ring opening of N-tosyl aziridines with aldehydes catalyzed by an N-heterocyclic carbene under aerobic conditions Chunhui LiuPeilin HanMingsheng Tang Regular Article 19 February 2016 Article: 59
Hydrazine decomposition on a small platinum cluster: the role of N2H5 intermediate Marina PelegriniRenato L. T. ParreiraFrancisco B. C. Machado Regular Article 19 February 2016 Article: 58
Nile blue and Nile red optical properties predicted by TD-DFT and CASPT2 methods: static and dynamic solvent effects Marco MarazziHugo GattusoAntonio Monari Regular Article 19 February 2016 Article: 57
Reparameterization of 12-6 Lennard-Jones potentials based on quantum mechanism results for novel tetrahedral N4 (Td) explosives S. S. ZhuT. XuY. Wang Regular Article 19 February 2016 Article: 56
Effects of single water molecule on proton transfer reaction in uracil dimer cation Hiroto Tachikawa Regular Article 19 February 2016 Article: 55
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations Fabio ChiattiMassimo Delle PianeMarta Corno Regular Article 16 February 2016 Article: 54
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations Massimo Delle PianeMarta CornoPiero Ugliengo Regular Article 15 February 2016 Article: 53
Insights into the use of Au19Cu and Au19Pd clusters for adsorption of trivalent arsenic Diego Cortés-ArriagadaAlejandro Toro-Labbé Regular Article 15 February 2016 Article: 52
Theoretical investigation on the reaction mechanism and kinetics of benzyl alcohol with OH radical Cuihong SunLiqiang LvShaowen Zhang Regular Article 15 February 2016 Article: 51
Adsorption mechanisms of lithium oxides (LixO2) on N-doped graphene: a density functional theory study with implications for lithium–air batteries Ji Hye LeeSung Gu KangSeung Geol Lee Regular Article 15 February 2016 Article: 50
Investigation on the chemical active sites of copper nanoclusters as nanocatalyst for the adsorption of acetylene: calibration of DFT method and basis set Davood FarmanzadehTahereh Abdollahi Regular Article 13 February 2016 Article: 49
Catalysis design: from Ti-bis(enolato-imino) to Ti-bis(enolato-azo) in living olefin polymerization at DFT level Gaetano GiammarinoVincenzo Villani Regular Article 05 February 2016 Article: 48
Optimizing link atom parameters for DNA QM/MM simulations Manuel HitzenbergerManussada RatanasakThomas S. Hofer Letter Open access 05 February 2016 Article: 47
A force field for mackinawite surface simulations in an aqueous environment Umberto TerranovaNora H. de Leeuw Regular Article Open access 05 February 2016 Article: 46
