国家/地区 Usa（9）
关键词 DENSITY FUNCTIONAL THEORY（9）
出版物 ACS CATALYSIS（2）
出版时间 2019（9）
机构
作者 DIMAKIS N（2）

Binding of histidine and proline with graphene: DFT study

CHEMICAL PHYSICS LETTERS

DAGGAG D, DORLUS T, DINADAYALANE T

Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity

ACS CATALYSIS

KROPP T, MAVRIKAKIS M

Structure-properties relations in graphene derivatives and metamaterials obtained by atomic-scale modeling

MOLECULAR SIMULATION

MAROUDAS D, MUNIZ AR, RAMASUBRAMANIAM A

Ab initio investigation into the physisorption of noble gases on graphene

SURFACE SCIENCE

SHEPARD R, SHEPARD S, SMEU M

1D metallic edge states of oxygen-terminated zigzag graphene edges

2D MATERIALS

LI YY, CHEN MX, WEINERT M, LI L

Computational predictions of electronic properties of graphene with defects, adsorbed transition metal-oxides and water using density functional theory

APPLIED SURFACE SCIENCE

GUPTA S, DIMAKIS N

Li and Na Adsorption on Graphene and Graphene Oxide Examined by Density Functional Theory, Quantum Theory of Atoms in Molecules, and Electron Localization Function

MOLECULES

DIMAKIS N, SALAS I, GONZALEZ L, VADODARIA O, RUIZ K, BHATTI MI

Simulating the Nanomechanical Response of Cyclooctatetraene Molecules on a Graphene Device

ACS NANO

OH S, CROMMIE MF, COHEN ML

Effect of Substitutionally Doped Graphene on the Activity of Metal Nanoparticle Catalysts for the Hydrogen Oxidation Reaction

ACS CATALYSIS

GILES SA, YAN YS, VLACHOS DG