国家/地区 Mexico（14）
关键词 GRAPHENE（8） ADSORPTION（5） DENSITY FUNCTIONAL .（4）
DFT（3） GRAPHENE OXIDE（3） PHENOL（3）
BORON NITRIDE（2） LITHIUM（2） MOLECULAR DYNAMICS .（2）
出版物 JOURNAL OF MOLECULAR MODELING（14）
出版时间 2019（3） 2022（3） 2012（2） 2013（2）
机构 BENEMERITA U.（4） UNIV NACL AU.（3）
作者 ANOTA EC（4） COCOLETZI GH（3） DE LA CRUZ M.（2） ESCOBEDOMORA.（2）
GU ZL（2） PEREZAGUILAR.（2）

The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li

JOURNAL OF MOLECULAR MODELING

NARVAEZ WEV, RODRIGUEZ LDS, DE LA GARZA CGV, FOMINA L, FOMINE S

Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis

JOURNAL OF MOLECULAR MODELING

PALOMINOASENCIO L, RAMIREZTORRES A, AVELAR J, GARZA J, GARCIAHERNANDEZ E

Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations

JOURNAL OF MOLECULAR MODELING

PADILLA VEC, DE LA CRUZ MTR, ALVARADO YEA, DIAZ RG, GARCIA CER, COCOLETZI GH

DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications

JOURNAL OF MOLECULAR MODELING

VELAZQUEZLOPEZ LF, PACHECOORTIN SM, MEJIAOLVERA R, AGACINOVALDES E

Changes to the dissociation barrier of H-2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface

JOURNAL OF MOLECULAR MODELING

HERNANDEZHERNANDEZ A, VALLEJO E, MARTINEZFARIAS F, PELAYO JJ, HERNANDEZHERNANDEZ LA, PESCADORROJAS JA, TAMAYORIVERA L, MORALESPENALOZA A, LOPEZPEREZ PA, CORTES ER

First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers

JOURNAL OF MOLECULAR MODELING

AVILA Y, COCOLETZI GH, ROMERO MT

On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study

JOURNAL OF MOLECULAR MODELING

ANOTA EC, ESCOBEDOMORALES A, VILLANUEVA MS, VAZQUEZCUCHILLO O, ROSAS ER

A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets

JOURNAL OF MOLECULAR MODELING

ANOTA EC, JUAREZ AR, CASTRO M, COCOLETZI HH

Interaction between an icosahedron Li-13 cluster and a graphene layer doped with a hydrogen atom

JOURNAL OF MOLECULAR MODELING

RANGEL E, VAZQUEZ G, MAGANA F, SANSORES E

First principles studies of the graphene-phenol interactions

JOURNAL OF MOLECULAR MODELING

HERNANDEZ JMG, ANOTA EC, DE LA CRUZ MTR, MELCHOR MG, COCOLETZI GH