国家/地区 China（11） Mexico（4） Brazil（2） India（2）
关键词 DENSITY FUNCTIONAL THEORY（25）
出版物 JOURNAL OF MOLECULAR MODELING（25）
出版时间 2020（5） 2018（4） 2019（3） 2012（2） 2014（2） 2021（2） 2022（2）
机构 BENEMERITA U.（2） CHINESE ACAD.（2） KUNMING UNIV.（2）
作者 COCOLETZI GH（3） LI K（3） ANOTA EC（2） BARBOSA MC（2）
DE LA CRUZ M.（2） FAGAN SB（2） HAO XG（2） NING P（2）
SONG X（2） SUN X（2） TONEL MZ（2） WANG C（2）
ZHANG J（2） ZHU ZP（2）

First-principles studies of HF and HCl adsorption over graphene

JOURNAL OF MOLECULAR MODELING

RAN JW, HAO XG, LI K, WANG C, SONG X, SUN X, NING P

Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization

JOURNAL OF MOLECULAR MODELING

PRASERT K, SUTTHIBUTPONG T

A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum

JOURNAL OF MOLECULAR MODELING

GORB L, ILCHENKO M, LESZCZYNSKI J

Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study

JOURNAL OF MOLECULAR MODELING

IYAKUTTI K, SURYA VJ, LAKSHMI I, RAJESWARAPALANICHAMY R, KAWAZOE Y

A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure

JOURNAL OF MOLECULAR MODELING

HOSSAIN MT, RAHMAN MA

Theoretical study on simultaneous removal of SO2, NO, and Hg-0 over graphene: competitive adsorption and adsorption type change

JOURNAL OF MOLECULAR MODELING

ZHAO XM, LI K, NING P, WANG C, SUN X, MA YX, SONG X, JIA LJ, HAO XG

Density functional theory study of pi-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface

JOURNAL OF MOLECULAR MODELING

DE MORAES EE, TONEL MZ, FAGAN SB, BARBOSA MC

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

The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis

JOURNAL OF MOLECULAR MODELING

BHATTACHARYA B, MONDAL R, SARKAR U

Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene

JOURNAL OF MOLECULAR MODELING

SONG YD, WANG L, WANG QT