国家/地区 Japan（7） Australia（3） China（2）
关键词
出版物 JOURNAL OF PHYSICAL.（3） NANOSCALE（2）
出版时间 2014（3） 2012（2） 2013（2） 2015（2） 2016（2）
机构 NAGOYA UNIV（4） UNIV NEWCAST.（4） CHINESE ACAD.（2） KYOTO UNIV（2）
作者 MOROKUMA K（13）

Graphene nucleation on a surface-molten copper catalyst: quantum chemical molecular dynamics simulations

CHEMICAL SCIENCE

LI HB, PAGE MJ, HETTICH C, ARADI B, KOHLER C, FRAUENHEIM T, IRLE S, MOROKUMA K

Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density

JOURNAL OF PHYSICAL CHEMISTRY C

JIAO MG, QIAN HJ, PAGE A, LI K, WANG Y, WU ZJ, IRLE S, MOROKUMA K

Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations

NANOSCALE

WANG Y, PAGE AJ, LI HB, QIAN HJ, JIAO MG, WU ZJ, MOROKUMA K, IRLE S

Nucleation of Graphene Precursors on Transition Metal Surfaces: Insights from Theoretical Simulations

JOURNAL OF PHYSICAL CHEMISTRY C

PAGE AJ, WANG Y, LI HB, IRLE S, MOROKUMA K

Quantum chemical investigation of epoxide and ether groups in graphene oxide and their vibrational spectra

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PAGE AJ, CHOU CP, PHAM BQ, WITEK HA, IRLE S, MOROKUMA K

Coupled Cluster and Density Functional Theory Calculations of Atomic Hydrogen Chemisorption on Pyrene and Coronene as Model Systems for Graphene Hydrogenation

JOURNAL OF PHYSICAL CHEMISTRY A

WANG Y, QIAN HJ, MOROKUMA K, IRLE S

Sub-surface nucleation of graphene precursors near a Ni(111) step-edge

CHEMICAL COMMUNICATIONS

LI HB, PAGE AJ, WANG Y, IRLE S, MOROKUMA K

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

WANG Y, PAGE AJ, NISHIMOTO Y, QIAN HJ, MOROKUMA K, IRLE S

Graphene growth during sublimation decomposition of SiC: A quantum chemical molecular dynamics investigation

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY

WANG Z, EMERSON CL, IRLE S, MOROKUMA K

Spanning the "Parameter Space" of Chemical Vapor Deposition Graphene Growth with Quantum Chemical Simulations

JOURNAL OF PHYSICAL CHEMISTRY C

PAGE AJ, MITCHELL I, LI HB, WANG Y, JIAO MG, IRLE S, MOROKUMA K