国家/地区
关键词 DENSITY FUNCTIONAL THEORY（2）
出版物
出版时间
机构
作者 KNIZHNIK AA（2）

Comparison of performance of van der Waals-corrected exchange-correlation functionals for interlayer interaction in graphene and hexagonal boron nitride

COMPUTATIONAL MATERIALS SCIENCE

LEBEDEVA IV, LEBEDEV AV, POPOV AM, KNIZHNIK AA

Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction

COMPUTATIONAL THEORETICAL CHEMISTRY

POLYNSKAYA YG, LEBEDEVA IV, KNIZHNIK AA, POPOV AM