The role of the oxide shell on the stability and energy storage properties of MWCNT@TiO\(_2\) nanohybrid materials used in Li-ion batteries Jesús MuñizMarina E. RincónPróspero Acevedo-Peña Regular Article 06 July 2016 Article: 181
Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal Shih-I Lu Regular Article 06 July 2016 Article: 180
B88 exchange functional recovering the local spin density linear response J. M. del Campo Regular Article 06 July 2016 Article: 179
The ground and excited states of HBrO2 [HOOBr, HOBrO, and HBr(O)O] and HBrO3 (HOOOBr and HOOBrO) isomers Gabriel L. C. de SouzaAlex Brown Regular Article 05 July 2016 Article: 178
The substituent effect on the antioxidant capacity of catechols and resorcinols Cristina Ortega-MooJorge GarzaRubicelia Vargas Regular Article 05 July 2016 Article: 177
First principle investigations of organobismuth palladium-catalyzed C–C coupling reaction: mechanism, chemoselectivity and solvent effects P. KutudilaR. LinguerriM. Hochlaf Regular Article 04 July 2016 Article: 176
Investigation of agostic interaction through NBO analysis and its impact on β-hydride elimination and dehydrogenation: a DFT approach Tanay DebnathTamalika AshAbhijit K. Das Regular Article 04 July 2016 Article: 175
A first-principles investigation of histidine and its ionic counterparts Uppula PurushothamHendrik ZipseG. Narahari Sastry Regular Article 02 July 2016 Article: 174
Theoretical spectroscopy of BASHY dyes Adèle D. LaurentBoris Le GuennicDenis Jacquemin Regular Article 01 July 2016 Article: 173
Charge transfer and chemical potential in 1,3-dipolar cycloadditions Ramón Alain Miranda-QuintanaPaul W. Ayers Regular Article 01 July 2016 Article: 172
Band gap and oxygen vacancy diffusion of anatase (101) surface: the effect of strain Yayun ZhangFeng HaoXi Chen Regular Article 30 June 2016 Article: 171
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach E. FranciscoJ. L. Casals-SainzA. Martín Pendás Regular Article 29 June 2016 Article: 170
Modulating excited state properties of thermally activated delayed fluorescence molecules by tuning the connecting pattern Jianzhong FanLili LinChuankui Wang Regular Article 24 June 2016 Article: 169
Density-functional-based tight-binding parameterization of Mo, C, H, O and Si for studying hydrogenation reactions on molybdenum carbide Xingchen LiuMohammad WahiduzzamanDennis R. Salahub Regular Article 20 June 2016 Article: 168
Structural and thermodynamic aspects of Li n @C x endohedral metallofullerenes: a DFT approach Tanay DebnathJayanta K. SahaAbhijit K. Das Regular Article 18 June 2016 Article: 167
Long-range electrostatic corrections in multipolar/polarizable QM/MM simulations Eric G. KratzRobert E. DukeG. Andrés Cisneros Regular Article 17 June 2016 Article: 166
The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches Helena Muñoz-GalánFrancesc ViñesFrancesc Illas Regular Article 17 June 2016 Article: 165
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations Shaobin YangSinan LiMing Wang Regular Article 16 June 2016 Article: 164
Theoretical study on interactions of N-heterocyclic carbene with the bare first-row transition metals Xiang-Fei ZhangMing-Jun SunZe-Xing Cao Regular Article 14 June 2016 Article: 163
Three fundamental questions on one of our best water oxidation catalysts: a critical perspective Vicky FidelskyValeria ButeraMaytal Caspary Toroker Letter 13 June 2016 Article: 162
A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations N. Faginas LagoM. AlbertíF. Pirani Regular Article 10 June 2016 Article: 161
Understanding the carbenoid-type reactivity of nitrile ylides in [3+2] cycloaddition reactions towards electron-deficient ethylenes: a molecular electron density theory study Luis R. DomingoMar Ríos-GutiérrezPatricia Pérez Regular Article 09 June 2016 Article: 160
Perturbation theory of quantum resonances Philippe DurandIvana Paidarová Regular Article 08 June 2016 Article: 159