A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo2TiC composite material Ephraim Muriithi KiariiKrishna Kuben GovenderPenny Poomani Govender Regular Article 09 October 2018 Article: 136
Constructing soft-conjugated materials from small molecules to polymers: a theoretical study Yuanyuan QiZhicai ChenWei Huang Regular Article 09 October 2018 Article: 135
The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters T. W. YenS. K. Lai Regular Article 08 October 2018 Article: 134
DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells Tarek MestiriKamel Alimi Regular Article 08 October 2018 Article: 133
Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p Liang XuYuqing XuKin-Yiu Wong Regular Article 08 October 2018 Article: 132
Insight into chemical bonding of the transition metal-doped cluster Ge2M (M = Sc–Zn) series using NBO and NRT theory Nguyen Duc MinhChau Hung CuongVu Thi Ngan Regular Article 04 October 2018 Article: 131
Unveiling the effects of doping small nickel clusters with a sulfur impurity Abdelaziz ChikhaouiMohamed ZianeAndrés Vega Regular Article 04 October 2018 Article: 130
Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study Vivek Kumar Yadav Regular Article 01 October 2018 Article: 129
Structures and stability of adsorbed methanol on TiO2(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation Keju SunHai-Yan SuWei-Xue Li Regular Article 27 September 2018 Article: 128
DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol Igor L. G. PereiraAbel F. G. NetoAntonio M. J. C. Neto Regular Article 26 September 2018 Article: 127
