国家/地区 Usa（9） China（3） England（2） Korea（2）
Republic（2）
关键词
出版物 JOURNAL OF CHEMICAL THEORY COMPUTATION（25）
出版时间 2013（6） 2012（4） 2014（2） 2017（2） 2019（2） 2021（2）
机构 PALACKY UNIV.（2） POHANG UNIV .（2）
作者 BARONE V（2） HOBZA P（2） KIM KS（2） OTYEPKA M（2）

A QM/MD Coupling Method to Model the Ion-Induced Polarization of Graphene

JOURNAL OF CHEMICAL THEORY COMPUTATION

ELLIOTT JD, TROISI A, CARBONE P

Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach

JOURNAL OF CHEMICAL THEORY COMPUTATION

LEI TY, GUO WP, LIU QY, JIAO HJ, CAO DB, TENG BT, LI YW, LIU XC, WEN XD

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

Fate of a Graphene Flake: A New Route toward Fullerenes Disclosed with Ab Initio Simulations

JOURNAL OF CHEMICAL THEORY COMPUTATION

PIETRUCCI F, ANDREONI W

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

Characterization of the Methane-Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations

JOURNAL OF CHEMICAL THEORY COMPUTATION

CALERO C, MARTI J, GUARDIA E, MASIA M

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