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The Journal of Physical Chemistry C, ISSN 1932-7447, 09/2016, Volume 120, Issue 36, pp. 20303 - 20309
We have theoretically investigated the electronic properties of neutral and n-doped dangling bond (DB) quasi-one-dimensional structures (lines) in the... 
Physics - Materials Science
Journal Article
Nature Nanotechnology, ISSN 1748-3387, 01/2011, Volume 6, Issue 1, pp. 23 - 27
The transport of charge through a conducting material depends on the intrinsic ability of the material to conduct current and on the charge injection... 
CONDUCTANCE | DEVICES | NANOSCIENCE & NANOTECHNOLOGY | INTERFACE | MATERIALS SCIENCE, MULTIDISCIPLINARY | JUNCTION | Electrodes | Electron Transport | Models, Chemical | Microscopy, Scanning Tunneling | Surface Properties | Electrochemistry | Electric Conductivity | Fullerenes - chemistry | Nanotechnology
Journal Article
Journal of Physics: Condensed Matter, ISSN 0953-8984, 03/2002, Volume 14, Issue 11, pp. 2745 - 2779
We have developed and implemented a selfconsistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical linear... 
LOCAL-DENSITY | FOCK WAVE-FUNCTION | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | MOLECULAR-DYNAMICS | ENERGY | HANKEL TRANSFORM | MACROSCOPIC POLARIZATION | BASIS-SETS | ELECTRONIC-STRUCTURE | BERRY-PHASE | Physics - Materials Science
Journal Article
Surface Science, ISSN 0039-6028, 12/2018, Volume 678, pp. 189 - 193
Hydrogen molecules can be trapped in the nanocavity formed by the tip of a scanning tunneling microscope and a metal or molecular surface, and produce sharp... 
CHEMISTRY, PHYSICAL | PHYSICS, CONDENSED MATTER | ENERGY | SINGLE | Hydrogen | Phthalocyanins | Oxidation | Deformation effects | Atomic force microscopes | Manganese
Journal Article
New Journal of Physics, ISSN 1367-2630, 04/2012, Volume 14
Using density-functional calculations, we study the effect of sp$^3$-type defects created by different covalent functionalizations on the electronic and... 
Journal Article
Journal of Physics Condensed Matter, ISSN 0953-8984, 05/2016, Volume 28, Issue 21, pp. 214001 - 214021
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2018, Volume 20, Issue 16, pp. 11037 - 11046
Understanding the mechanisms involved in the covalent attachment of organic molecules to surfaces is a major challenge for nanotechnology and surface science.... 
ORGANIC-MOLECULES | ATOMIC-FORCE MICROSCOPY | SIH | DANGLING BOND DIMER | HYDROCARBONS | SILICON | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY | CHEMISTRY, PHYSICAL | SYSTEMS | SI-2X1 SURFACE | HYDROGENATED SEMICONDUCTOR
Journal Article
Nanoscale, ISSN 2040-3364, 05/2018, Volume 10, Issue 17, pp. 8014 - 8022
We compare the ultrafast charge transfer dynamics of molecules on epitaxial graphene and bilayer graphene grown on Ni(111) interfaces through first principles... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2016, Volume 18, Issue 28, pp. 19309 - 19317
Dangling bond (DB) arrays on Si(001):H and Ge(001):H surfaces can be patterned with atomic precision and they exhibit complex and rich physics making them... 
Journal Article
ACS Nano, ISSN 1936-0851, 07/2017, Volume 11, Issue 7, pp. 7355 - 7361
We report the on-surface synthesis of 7-armchair graphene nanoribbons (7-AGNRs) substituted with nitrile (CN) functional groups. The CN groups are attached to... 
doping | functional group | graphene nanoribbons | scanning tunneling microscopy | cyano | density functional theory | doping functional group | ON-SURFACE SYNTHESIS | SINGLE-MOLECULE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | CHEMISTRY, MULTIDISCIPLINARY | BAND-GAP | ORDER
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 16, pp. 11037 - 11046
Understanding the mechanisms involved in the covalent attachment of organic molecules to surfaces is a major challenge for nanotechnology and surface science.... 
Organic chemistry | Electron states | Cycloaddition | Circuit design | Circuits | Adsorbates | Chemical bonds | Dimers | Selectivity | Chemical synthesis | Nanotechnology
Journal Article
Physical Review Letters, ISSN 0031-9007, 05/2011, Volume 106, Issue 18, p. 186102
Elaborate density functional theory (DFT) calculations that include the effect of van der Waals (vdW) interactions have been carried out for graphene... 
PHYSICS, MULTIDISCIPLINARY | EPITAXIAL GRAPHENE
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 1997, Volume 65, Issue 5, pp. 453 - 461
We have implemented a linear scaling, fully self‐consistent density‐functional method for performing first‐principles calculations on systems with a large... 
PSEUDOPOTENTIALS | APPROXIMATION | (H2O)2 | SIZE | CHEMISTRY, PHYSICAL | MODEL | K EI CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | MOLECULAR-DYNAMICS SIMULATIONS | PLANE-WAVE CALCULATIONS | ENERGIES | PAIRS
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 9, p. 92318
Journal Article