Quantitatively accurate calculations of conductance and thermopower of molecular junctions

Observation of quantum interference in molecular charge transport

(2012) Constant M. Guédon et al.   Nature Nanotechnology

Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistentGWcalculations

(2012) M. Strange et al.   PHYSICAL REVIEW B

Controlling the transmission line shape of molecular t-stubs and potential thermoelectric applications

(2011) Robert Stadler et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Length and Contact Chemistry on the Electronic Structure and Thermoelectric Properties of Molecular Junctions

(2011) Aaron Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermoelectricity in Fullerene–Metal Heterojunctions

(2011) Shannon K. Yee et al.   NANO LETTERS

Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions

(2011) Jonathan R. Widawsky et al.   NANO LETTERS

Giant magnetoresistance through a single molecule

(2011) Stefan Schmaus et al.   Nature Nanotechnology

Efficiency of thermoelectric energy conversion in biphenyl-dithiol junctions: Effect of electron-phonon interactions

(2011) Nikolai Sergueev et al.   PHYSICAL REVIEW B

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

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

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Quantum Interference and Decoherence in Single-Molecule Junctions: How Vibrations Induce Electrical Current

(2011) R. Härtle et al.   PHYSICAL REVIEW LETTERS

Colloquium: Heat flow and thermoelectricity in atomic and molecular junctions

(2011) Yonatan Dubi et al.   REVIEWS OF MODERN PHYSICS

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

Thermopower of Amine−Gold-Linked Aromatic Molecular Junctions from First Principles

(2010) Su Ying Quek et al.   ACS Nano

Giant Thermoelectric Effect from Transmission Supernodes

(2010) Justin P. Bergfield et al.   ACS Nano

Measurement of thermopower and current-voltage characteristics of molecular junctions to identify orbital alignment

(2010) Aaron Tan et al.   APPLIED PHYSICS LETTERS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Engineering the figure of merit and thermopower in single-molecule devices connected to semiconducting electrodes

(2010) D. Nozaki et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

(2010) C. Rostgaard et al.   PHYSICAL REVIEW B

Thermopower of Molecular Junctions: An ab Initio Study

(2009) San-Huang Ke et al.   NANO LETTERS

Thermoelectric Signatures of Coherent Transport in Single-Molecule Heterojunctions

(2009) J. P. Bergfield et al.   NANO LETTERS

The Nature of Transport Variations in Molecular Heterojunction Electronics

(2009) Jonathan A. Malen et al.   NANO LETTERS

Identifying the Length Dependence of Orbital Alignment and Contact Coupling in Molecular Heterojunctions

(2009) Jonathan A. Malen et al.   NANO LETTERS

Length Dependence of Conductance in Aromatic Single-Molecule Junctions

(2009) Su Ying Quek et al.   NANO LETTERS

Observation of molecular orbital gating

(2009) Hyunwook Song et al.   NATURE

Giant thermopower and figure of merit in single-molecule devices

(2009) C. M. Finch et al.   PHYSICAL REVIEW B

Seebeck coefficient of thermoelectric molecular junctions: First-principles calculations

(2009) Yu-Shen Liu et al.   PHYSICAL REVIEW B

Localized atomic basis set in the projector augmented wave method

(2009) A. H. Larsen et al.   PHYSICAL REVIEW B

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

(2009) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW B

Influence of functional groups on charge transport in molecular junctions

(2008) D. J. Mowbray et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Chemistry of Molecular Heterojunctions Using Thermoelectricity

(2008) Kanhayalal Baheti et al.   NANO LETTERS

Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives: A density functional study

(2008) F. Pauly et al.   PHYSICAL REVIEW B

ConservingGWscheme for nonequilibrium quantum transport in molecular contacts

(2008) Kristian S. Thygesen et al.   PHYSICAL REVIEW B

Optimal thermoelectric figure of merit of a molecular junction

(2008) Padraig Murphy et al.   PHYSICAL REVIEW B

Impact of Exchange-Correlation Effects on theIVCharacteristics of a Molecular Junction

(2008) K. S. Thygesen   PHYSICAL REVIEW LETTERS

Electronic Energy Levels of Weakly Coupled Nanostructures:C60-Metal Interfaces

(2008) Jay D. Sau et al.   PHYSICAL REVIEW LETTERS