Electric conductance of a mechanically strained molecular junction from first principles: Crucial role of structural relaxation and conformation sampling

Nanotribology of clean and modified gold surfaces

(2013) Roland Bennewitz et al.   JOURNAL OF MATERIALS RESEARCH

Conformation-dependent conductance through a molecular break junction

(2013) Bartłomiej M. Szyja et al.   JOURNAL OF MOLECULAR MODELING

Structural Origins of Conductance Fluctuations in Gold–Thiolate Molecular Transport Junctions

(2013) William R. French et al.   Journal of Physical Chemistry Letters

Atomistic simulations of highly conductive molecular transport junctions under realistic conditions

(2013) William R. French et al.   Nanoscale

Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions

(2012) William R. French et al.   ACS Nano

Orbital Control of Single-Molecule Conductance Perturbed by π-Accepting Anchor Groups: Cyanide and Isocyanide

(2012) Junya Koga et al.   Journal of Physical Chemistry C

The gold–sulfur interface at the nanoscale

(2012) Hannu Häkkinen   Nature Chemistry

Ab Initio Calculations of Structural Evolution and Conductance of Benzene-1,4-dithiol on Gold Leads

(2011) Renato Borges Pontes et al.   ACS Nano

Benzenedithiol: A Broad-Range Single-Channel Molecular Conductor

(2011) Youngsang Kim et al.   NANO LETTERS

Mechanically controlled molecular orbital alignment in single molecule junctions

(2011) Christopher Bruot et al.   Nature Nanotechnology

Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

(2011) M. Strange et al.   PHYSICAL REVIEW B

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

(2011) Mikkel Strange et al.   Beilstein Journal of Nanotechnology

Nature and Strength of M−S Bonds (M = Au, Ag, and Cu) in Binary Alloy Gold Clusters

(2010) A. H. Pakiari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Simulation Studies on the Elongation of Gold Nanowires in Benzenedithiol

(2010) Qing Pu et al.   Journal of Physical Chemistry C

Oligomeric Gold−Thiolate Units Define the Properties of the Molecular Junction between Gold and Benzene Dithiols

(2010) Mikkel Strange et al.   Journal of Physical Chemistry Letters

Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions

(2009) F. Tavazza et al.   JOURNAL OF APPLIED PHYSICS

Quantum transport in alkane molecular wires: Effects of binding modes and anchoring groups

(2009) W. Sheng et al.   JOURNAL OF CHEMICAL PHYSICS

Scanning probe microscopy at video-rate

(2009) Georg Schitter et al.   Materials Today

Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt

(2008) E.Yu. Zarechnaya et al.   COMPUTATIONAL MATERIALS SCIENCE

Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory

(2007) Woo Youn Kim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY