国家/地区 Usa（9）
关键词
出版物 JOURNAL OF CHEMICAL THEORY COMPUTATION（9）
出版时间 2013（3） 2012（2）
机构
作者 BARONE V（2）

Assessment of Density Functional Theory in Predicting Interaction Energies between Water and Polycyclic Aromatic Hydrocarbons: from Water on Benzene to Water on Graphene

JOURNAL OF CHEMICAL THEORY COMPUTATION

AJALA AO, VOORA V, MARDIROSSIAN N, FURCHE F, PAESANI F

Polarizable Molecular Simulations Reveal How Silicon-Containing Functional Groups Govern the Desalination Mechanism in Nanoporous Graphene

JOURNAL OF CHEMICAL THEORY COMPUTATION

QIU YD, SCHWEGLER BR, WANG LP

Thermal Gradients on Graphene to Drive Nanoflake Motion

JOURNAL OF CHEMICAL THEORY COMPUTATION

BECTON M, WANG XQ

Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

JOURNAL OF CHEMICAL THEORY COMPUTATION

JANESKO BG, BARONE V, BROTHERS EN

Molecular Dynamics Simulations of Graphene Oxide Frameworks

JOURNAL OF CHEMICAL THEORY COMPUTATION

NICOLAI A, ZHU P, SUMPTER BG, MEUNIER V

Crown Graphene Nanomeshes: Highly Stable Chelation-Doped Semiconducting Materials

JOURNAL OF CHEMICAL THEORY COMPUTATION

MAAROUF AA, NISTOR RA, AFZALIARDAKANI A, KURODA MA, NEWNS DM, MARTYNA GJ

Two Dimensional Epitaxial Water Adlayer on Mica with Graphene Coating: An ab Initio Molecular Dynamics Study

JOURNAL OF CHEMICAL THEORY COMPUTATION

LI H, ZENG XC

Lithium Adsorption on Graphene: From Isolated Adatoms to Metallic Sheets

JOURNAL OF CHEMICAL THEORY COMPUTATION

GARAYTAPIA AM, ROMERO AH, BARONE V

Integral Equation Study of the Hydrophobic Interaction between Graphene Plates

JOURNAL OF CHEMICAL THEORY COMPUTATION

HOWARD JJ, PERKYNS JS, CHOUDHURY N, PETTITT BM