Physisorption of benzene derivatives on graphene: critical roles of steric and stereoelectronic effects of the substituent

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption of Small Organic Molecules on Graphene

(2013) Petr Lazar et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anomalous stability of graphene containing defects covered by a water layer

(2013) Ruixia Song et al.   Nanoscale

Environmental applications using graphene composites: water remediation and gas adsorption

(2013) K. Christian Kemp et al.   Nanoscale

Nanoscale insight into the exfoliation mechanism of graphene with organic dyes: effect of charge, dipole and molecular structure

(2013) Andrea Schlierf et al.   Nanoscale

Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations

(2012) Francesca Costanzo et al.   Journal of Chemical Theory and Computation

Large physisorption strain and edge modification of Pd on monolayer graphene

(2012) Haiqing Zhou et al.   Nanoscale

Tuning the magnetic and transport properties of metal adsorbed graphene by co-adsorption with 1,2-dichlorobenzene

(2012) Yong-Hui Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Adsorption of water on graphene: A van der Waals density functional study

(2012) Ikutaro Hamada   PHYSICAL REVIEW B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

(2011) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Adsorption and properties of aromatic amino acids on single-walled carbon nanotubes

(2011) Cuihong Wang et al.   Nanoscale

Adsorption and diffusion of water on graphene from first principles

(2011) Jie Ma et al.   PHYSICAL REVIEW B

Methane adsorption on graphene from first principles including dispersion interaction

(2011) C. Thierfelder et al.   SURFACE SCIENCE

Strong adsorption of aminotriazines on graphene

(2010) James D. Wuest et al.   CHEMICAL COMMUNICATIONS

Hydrogen adsorption on graphene: a first principles study

(2010) V. V. Ivanovskaya et al.   EUROPEAN PHYSICAL JOURNAL B

Ab Initio Study of Xe Adsorption on Graphene

(2010) Li Sheng et al.   Journal of Physical Chemistry C

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

(2010) Jonas Björk et al.   Journal of Physical Chemistry Letters

Probing Substituent Effects in Aryl−Aryl Interactions Using Stereoselective Diels−Alder Cycloadditions

(2010) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of monovalent metal atoms on graphene: a theoretical approach

(2010) Paulo V C Medeiros et al.   NANOTECHNOLOGY

Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms

(2010) Yong-Hui Zhang et al.   NANOTECHNOLOGY

Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study

(2010) A. N. Rudenko et al.   PHYSICAL REVIEW B

Adsorption and growth morphology of rare-earth metals on graphene studied byab initiocalculations and scanning tunneling microscopy

(2010) Xiaojie Liu et al.   PHYSICAL REVIEW B

Transition metal adatom and dimer adsorbed on graphene: Induced magnetization and electronic structures

(2010) Chao Cao et al.   PHYSICAL REVIEW B

Adsorption of ammonia on graphene

(2009) Hugo E Romero et al.   NANOTECHNOLOGY

Ab initiocalculations of zirconium adsorption and diffusion on graphene

(2009) Y. Sanchez-Paisal et al.   PHYSICAL REVIEW B

Water on graphene: Hydrophobicity and dipole moment using density functional theory

(2009) O. Leenaerts et al.   PHYSICAL REVIEW B

First-principles study of the interaction and charge transfer between graphene and metals

(2009) P. A. Khomyakov et al.   PHYSICAL REVIEW B

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Paramagnetic adsorbates on graphene: A charge transfer analysis

(2008) O. Leenaerts et al.   APPLIED PHYSICS LETTERS

First-principles studies of water adsorption on graphene: The role of the substrate

(2008) Tim O. Wehling et al.   APPLIED PHYSICS LETTERS

Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study

(2008) Wenming Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Tuning the Electronic Structure of Graphene by an Organic Molecule

(2008) Y. H. Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Evidence for the Stronger Ability of Thymine to Disperse SWCNT than Cytosine and Adenine: Self-Stacking of DNA Bases vs Their Cross-Stacking with SWCNT

(2008) Yixuan Wang   Journal of Physical Chemistry C

Substituent Effects in the Benzene Dimer are Due to Direct Interactions of the Substituents with the Unsubstituted Benzene

(2008) Steven E. Wheeler et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Interaction of Substituted Aromatic Compounds with Graphene

(2008) Alain Rochefort et al.   LANGMUIR

Adsorption of small molecules on graphene

(2008) O. Leenaerts et al.   MICROELECTRONICS JOURNAL

Stability and magnetism of hydrogen dimers on graphene

(2008) Yves Ferro et al.   PHYSICAL REVIEW B

Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

(2008) D. W. Boukhvalov et al.   PHYSICAL REVIEW B

Adsorption ofH2O,NH3, CO,NO2, and NO on graphene: A first-principles study

(2008) O. Leenaerts et al.   PHYSICAL REVIEW B

First-principles study of metal adatom adsorption on graphene

(2008) Kevin T. Chan et al.   PHYSICAL REVIEW B

Molecular Doping of Graphene

(2007) T. O. Wehling et al.   NANO LETTERS