国家/地区 China（5） India（2） Uruguay（2）
关键词 DENSITY FUNCTIONAL THEORY（12）
出版物 COMPUTATIONAL THEORETICAL CHEMISTRY（12）
出版时间 2018（2） 2022（2）
机构 UDELAR（2）
作者 DENIS PA（2）

Transition metal-Nx doped graphene as an efficient oxygen reduction reaction catalyst: A theoretical perspective

COMPUTATIONAL THEORETICAL CHEMISTRY

CHEN MW, LUO MM, LIU C, QI XP, PEERA SG, LIANG TX

The interaction of hyaluronic acid and graphene tuned by functional groups: A density functional study

COMPUTATIONAL THEORETICAL CHEMISTRY

WANG Q, SHE WQ, LU X, LI PF, SUN YX, LIU XD, PAN WH, DUAN K

Binding of phenolic model compounds with noble metal doped graphene sheets

COMPUTATIONAL THEORETICAL CHEMISTRY

VERMA AM, AGRAWAL K, KISHORE N

Effect of dopants and defect in graphene nanoribbons on dehydrogenation of MXH4, where M = Na, Li and X = Al, B

COMPUTATIONAL THEORETICAL CHEMISTRY

MEENAKSHI, KUMAR S, JEET K, SHARMA H

How is the stacking interaction of bilayer graphene affected by the presence of defects?

COMPUTATIONAL THEORETICAL CHEMISTRY

DENIS PA, FACCIO R, LRIBARNE F

Tuning the electronic properties of doped bilayer graphene with small structural changes

COMPUTATIONAL THEORETICAL CHEMISTRY

DENIS PA

A first-principles study of the interaction of doxorubicin with graphene

COMPUTATIONAL THEORETICAL CHEMISTRY

TONEL MZ, MARTINS MO, ZANELLA I, PONTES RB, FAGAN SB

Engineering of the electronic structure of graphene monoxide by out of plane and in-plane strains investigated by DFT

COMPUTATIONAL THEORETICAL CHEMISTRY

SARDROODI JJ, JALALINIA A, EBRAHIMZADEH AR

The magnetic and half-metal properties of iron clusters adsorbed on armchair graphene nanoribbon

COMPUTATIONAL THEORETICAL CHEMISTRY

WANG DH, YANG Z, XU LC, LIU XG, LIU RP, LI XY

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