A DFT study of toxic gases (NH3, C2H2, NO) adsorption and detection on metal oxides (CuO, Ag2O, In2O3) modified MoTe2 monolayer

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

Natural Sciences, Chemistry, Physics +12

Two-dimensional semiconductors with possible high room temperature mobility

Nano Research · 2014 · 811 citations · Full text

Natural Sciences, Materials Science, Physics +14

Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: Evidence of small basis set superposition error compared to Gaussian basis sets

Yasuji Inada, Hideo Orita · Journal of Computational Chemistry · 2007 · 601 citations

Natural Sciences, Biophysics, Chemistry +13

Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers

Yandong Ma, Ying Dai, Meng Guo et al. · Physical Chemistry Chemical Physics · 2011 · 502 citations

Natural Sciences, Materials Science, Physics +17

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

Tomáš Bučko, Sébastien Lebègue∥, J. Hafner et al. · Physical Review B · 2013 · 379 citations

Natural Sciences, Chemistry, Materials Science +17