A contribution to a theory of mechanochemical pathways by means of Newton trajectories Wolfgang QuappJosep Maria Bofill Regular Article 05 April 2016 Article: 113
On the formation of beryllium bonds where radicals act as electron donors Dan YuDi WuSi-Yi Li Regular Article 02 April 2016 Article: 112
Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights Thibaud EtienneHugo GattusoEric A. Perpète Regular Article 02 April 2016 Article: 111
Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment Andrea BonviciniBaptiste DemoulinIvan Rivalta Regular Article 02 April 2016 Article: 110
Theoretical study on the reaction mechanism of 2,4-D butyl ester with OH radical Shengmin SunHui Zhang Regular Article 02 April 2016 Article: 109
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory Mariachiara PastoreFilippo De AngelisCelestino Angeli Regular Article 02 April 2016 Article: 108
The mechanism research on the reaction HCNO + HO2: a theoretical investigation Ya LiCi ChenJinglai Zhang Regular Article 01 April 2016 Article: 107
Mean residence time by hierarchical clustering analysis L. GuzzardiD. F. CazarM. A. Méndez Regular Article 30 March 2016 Article: 106
Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations Ryoichi FukudaMasahiro Ehara Regular Article 30 March 2016 Article: 105
Modeling the effects of Si-X (X = F, Cl) bonds on the chemical and electronic properties of Si-surface terminated porous 3C-SiC M. CalvinoA. TrejoM. Cruz-Irisson Regular Article 26 March 2016 Article: 104
Conformational free energy surfaces of non-ionized glycine in aqueous solution Manik Kumer GhoshTae Hoon ChoiCheol Ho Choi Regular Article 25 March 2016 Article: 103
Vibrational fingerprint of the absorption properties of UiO-type MOF materials Andy Van Yperen-De DeyneKevin HendrickxKaren Hemelsoet Regular Article 25 March 2016 Article: 102
Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo Liliana MamminoMireille K. Bilonda Regular Article 25 March 2016 Article: 101
T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions Pan-Pan ZhouXing YangShubin Liu Regular Article 25 March 2016 Article: 100
Exploring the limits of recent exchange–correlation functionals in modeling lithium/benzene interaction Marika SavareseÉric BrémondCarlo Adamo Regular Article 23 March 2016 Article: 99
Effects of initial rotational quantum state excitations and thermal rate coefficient at room temperature for the \(\hbox {H}(^{2}\hbox {S}) + \hbox {NH}(\hbox {X}^{3}\Sigma ^{-}) \rightarrow \hbox {N}(^{4}\hbox {S}) + \hbox {H}_{2}(\hbox {X}^{1}\Sigma _{g}^{+})\) reaction Huan YangYujun ZhengMeihua Ge Regular Article 23 March 2016 Article: 98
Density functional theory studies of MTSL nitroxide side chain conformations attached to an activation loop Maria Grazia ConcilioAlistair J. FieldingSelena G. Burgess Regular Article Open access 23 March 2016 Article: 97
Intramolecular photo-induced charge transfer in visual retinal chromophore mimics: electron density-based indices at the TD-DFT and post-HF levels Baptiste DemoulinMohsen M. T. El-TahawyTangui Le Bahers Regular Article 21 March 2016 Article: 96
On the nature of the trimer, tetramer, and pentamer of ammonia borane Andy D. Zapata-EscobarTeresa Cárcamo-CamachoAlbeiro Restrepo Regular Article 18 March 2016 Article: 95
Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters Francesco Muniz-MirandaMaria Cristina MenzianiAlfonso Pedone Regular Article 18 March 2016 Article: 94
Ability of density functional theory methods to accurately model the reaction energy pathways of the oxidation of CO on gold cluster: A benchmark study Saumya GurtuSandhya RaiU. Deva Priyakumar Regular Article 18 March 2016 Article: 93
Bond formation, electronic structure, and energy storage properties on polyoxometalate–carbon nanocomposites Jesús MuñizAna Karina Cuentas-GallegosMaximiliano Valdéz Regular Article 18 March 2016 Article: 92
How to compute the magneto-electric tensor from ab-initio calculations? Marie-Bernadette Lepetit Regular Article 18 March 2016 Article: 91
Band-gap modulation of C4H nanosheets by interlayer weak interaction and external electric field: a computational study Feng LiYafei Li Regular Article 18 March 2016 Article: 90
On the triple ionization for vacancy in the core level using diffusion Monte Carlo W. F. D. AngelottiW. R. Batista Regular Article 16 March 2016 Article: 89
Quantum corrections to parameters of interatomic distance distributions in molecular dynamics simulations Yury V. VishnevskiyDenis Tikhonov Regular Article 16 March 2016 Article: 88
Reinvestigation of the ideal atomic shell structure and its application in orbital-free density functional theory K. Finzel Regular Article 16 March 2016 Article: 87
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme Davide PrestiAlfonso PedoneCarlo Adamo Regular Article 16 March 2016 Article: 86
Interaction of octahedral Mg(II) and tetrahedral Al(III) substitutions in aluminium-rich dioctahedral smectites Lasse P. LavikainenJanne T. HirviTapani A. Pakkanen Regular Article 12 March 2016 Article: 85
Exploration of some refinements to geometry optimization methods Adam B. BirkholzH. Bernhard Schlegel Regular Article 12 March 2016 Article: 84
Erratum to: Toward (car)borane-based molecular magnets Josep M. OlivaDiego R. AlcobaJosef Michl Erratum 10 March 2016 Article: 83
