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Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals
British Library Online Contents | 2018| -
DFT comparison of the performance of bare Cu and Cu-alloyed Co single-atom catalyst for CO2 synthesizing of methanol
British Library Online Contents | 2018| -
A rigid planar low band gap polymer PTTDPP-DT-DTT for heterojunction solar cell: a study of density functional theory
British Library Online Contents | 2018| -
Supercell-zone folding transformation for bulk crystals and nanotubes
British Library Online Contents | 2018| -
Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference
British Library Online Contents | 2017| -
From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule
British Library Online Contents | 2017| -
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects
British Library Online Contents | 2017| -
Singlet open-shell diradical nature and redox properties of conjugated carbonyls: a quantum chemical study
British Library Online Contents | 2017|
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