The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

Jaroslav Granatier(Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry), Pavel Hobza(Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry), Petr Lazar(Regional Centre of Advanced Technologies and Materials), Michal Otyepka(VSB - Technical University of Ostrava)
Journal of Chemical Theory and Computation
October 5, 2011
10.1021/ct200625h
Cited by 104

Related Papers

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
|Chemical Reviews|2012|4.1k
Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles
|Journal of Chemical Theory and Computation|2011|1.3k
Graphitic Nitrogen Triggers Red Fluorescence in Carbon Dots
|ACS Nano|2017|811
RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview
|Chemical Reviews|2018|659
Stabilizing and Modulating Color by Copigmentation: Insights from Theory and Experiment
|Chemical Reviews|2016|625