Recent progress in organic molecule/graphene interfaces
Graphene holds great promise in wide-ranging applications due to its novel electronic,
thermal, mechanical, and chemical properties. In many applications, graphene needs to be …
thermal, mechanical, and chemical properties. In many applications, graphene needs to be …
Structures and interaction energies of stacked graphene–nucleobase complexes
J Antony, S Grimme - Physical Chemistry Chemical Physics, 2008 - pubs.rsc.org
The noncovalent interactions of nucleobases and hydrogen-bonded (Watson–Crick) base-
pairs on graphene are investigated with the DFT-D method, ie, all-electron density functional …
pairs on graphene are investigated with the DFT-D method, ie, all-electron density functional …
Interaction of substituted aromatic compounds with graphene
We have modeled the adsorption of various substituted derivatives of benzene on a
graphene sheet, using a first-principles density functional theory− local density …
graphene sheet, using a first-principles density functional theory− local density …
Methane adsorption on graphene from first principles including dispersion interaction
C Thierfelder, M Witte, S Blankenburg, E Rauls… - Surface Science, 2011 - Elsevier
The methane–graphene interaction is studied using density functional theory complemented
with a semiempirical dispersion correction scheme (DFT-D), an ab initio van der Waals …
with a semiempirical dispersion correction scheme (DFT-D), an ab initio van der Waals …
Spontaneous grafting of 9, 10-phenanthrenequinone on porous carbon as an active electrode material in an electrochemical capacitor in an alkaline electrolyte
A Le Comte, D Chhin, A Gagnon, R Retoux… - Journal of Materials …, 2015 - pubs.rsc.org
Spontaneous grafting of 9, 10-phenanthrenequinone (PQ) on Black Pearls carbon by
reduction of the corresponding in situ generated diazonium cations has been successfully …
reduction of the corresponding in situ generated diazonium cations has been successfully …
Machine learning and scaling laws for prediction of accurate adsorption energy
Finding an “ideal” catalyst is a matter of great interest in the communities of chemists and
material scientists, partly because of its wide spectrum of industrial applications. Information …
material scientists, partly because of its wide spectrum of industrial applications. Information …
Protein–ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods
With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction
energies for a diverse set of noncovalently bound protein–ligand complexes from the Protein …
energies for a diverse set of noncovalently bound protein–ligand complexes from the Protein …
Hot Electrons and Hot Spins at Metal–Organic Interfaces
A model is developed to describe the electron transport properties of hot electron devices
based on organic semiconductors. For the first time, the simulations cover all the different …
based on organic semiconductors. For the first time, the simulations cover all the different …
Modification of the Cu (110) Shockley surface state by an adsorbed pentacene monolayer
A Scheybal, K Müller, R Bertschinger, M Wahl… - Physical Review B …, 2009 - APS
The modification of the Cu (110) Shockley-type surface state by an adsorbed pentacene
layer was determined using high-resolution angle-resolved photoelectron spectroscopy. It …
layer was determined using high-resolution angle-resolved photoelectron spectroscopy. It …
Adsorption of nucleobase pairs on hexagonal boron nitride sheet: hydrogen bonding versus stacking
N Ding, X Chen, CML Wu, H Li - Physical Chemistry Chemical Physics, 2013 - pubs.rsc.org
The adsorption of hydrogen-bonded and stacked nucleobase pairs on the hexagonal boron
nitride (h-BN) surface was studied by density functional theory and molecular dynamics …
nitride (h-BN) surface was studied by density functional theory and molecular dynamics …