Length dependence of electron transport through molecular wires – a first principles perspective

Predictive DFT-Based Approaches to Charge and Spin Transport in Single-Molecule Junctions and Two-Dimensional Materials: Successes and Challenges

(2014) Su Ying Quek et al.   ACCOUNTS OF CHEMICAL RESEARCH

Anomalous length-independent frontier resonant transmission peaks in armchair graphene nanoribbon molecular wires

(2014) Suchun Li et al.   CARBON

Spin transport properties of triarylamine-based nanowires

(2014) Sandip Bhattacharya et al.   CHEMICAL COMMUNICATIONS

Tunable Charge Transport in Single-Molecule Junctions via Electrolytic Gating

(2014) Brian Capozzi et al.   NANO LETTERS

Determination of Energy Level Alignment and Coupling Strength in 4,4′-Bipyridine Single-Molecule Junctions

(2014) Taekyeong Kim et al.   NANO LETTERS

Heat dissipation and its relation to thermopower in single-molecule junctions

(2014) L A Zotti et al.   NEW JOURNAL OF PHYSICS

Simultaneous description of conductance and thermopower in single-molecule junctions from many-bodyab initiocalculations

(2014) Chengjun Jin et al.   PHYSICAL REVIEW B

Dynamical image-charge effect in molecular tunnel junctions: Beyond energy level alignment

(2014) Chengjun Jin et al.   PHYSICAL REVIEW B

Tuning the Band Gap of Graphene Nanoribbons Synthesized from Molecular Precursors

(2013) Yen-Chia Chen et al.   ACS Nano

Highly Conductive [3×n] Gold-Ion Clusters Enclosed within Self-Assembled Cages

(2013) Manabu Kiguchi et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecule–electrode interfaces in molecular electronic devices

(2013) Chuancheng Jia et al.   CHEMICAL SOCIETY REVIEWS

Polymers for electronics and spintronics

(2013) Piotr Bujak et al.   CHEMICAL SOCIETY REVIEWS

Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach

(2013) Shuanglong Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

(2013) Chengjun Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Single-Molecule Conductance in a Series of Extended Viologen Molecules

(2013) Viliam Kolivoška et al.   Journal of Physical Chemistry Letters

Single-Molecule Conductance of Functionalized Oligoynes: Length Dependence and Junction Evolution

(2013) Pavel Moreno-García et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conductance of Molecular Junctions Formed with Silver Electrodes

(2013) Taekyeong Kim et al.   NANO LETTERS

Length-Dependent Thermopower of Highly Conducting Au–C Bonded Single Molecule Junctions

(2013) J. R. Widawsky et al.   NANO LETTERS

Interface effects on tunneling magnetoresistance in organic spintronics with flexible amine–Au links

(2013) Narjes Gorjizadeh et al.   NANOTECHNOLOGY

Heat dissipation in atomic-scale junctions

(2013) Woochul Lee et al.   NATURE

Large tunable image-charge effects in single-molecule junctions

(2013) Mickael L. Perrin et al.   Nature Nanotechnology

Single-molecule junctions beyond electronic transport

(2013) Sriharsha V. Aradhya et al.   Nature Nanotechnology

Quantitatively accurate calculations of conductance and thermopower of molecular junctions

(2013) Troels Markussen et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Dynamical Correction to Linear Kohn-Sham Conductances from Static Density Functional Theory

(2013) S. Kurth et al.   PHYSICAL REVIEW LETTERS

Quantitative molecular orbital energies within a G0W0 approximation

(2012) S. Sharifzadeh et al.   EUROPEAN PHYSICAL JOURNAL B

Correlations between Molecular Structure and Single-Junction Conductance: A Case Study with Oligo(phenylene-ethynylene)-Type Wires

(2012) Veerabhadrarao Kaliginedi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles

(2012) Pierre Darancet et al.   NANO LETTERS

Dissecting Contact Mechanics from Quantum Interference in Single-Molecule Junctions of Stilbene Derivatives

(2012) Sriharsha V. Aradhya et al.   NANO LETTERS

Voltage-dependent conductance of a single graphene nanoribbon

(2012) Matthias Koch et al.   Nature Nanotechnology

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

Ab initiocomplex band structure of conjugated polymers: Effects of hydrid density functional theory andGWschemes

(2012) Andrea Ferretti et al.   PHYSICAL REVIEW B

Disorder and dephasing effects on electron transport through conjugated molecular wires in molecular junctions

(2012) Daijiro Nozaki et al.   PHYSICAL REVIEW B

Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups

(2012) Ante Bilić et al.   PHYSICAL REVIEW B

Organic magnetic tunnel junctions: The role of metal-molecule interface

(2012) S. H. Liang et al.   PHYSICAL REVIEW B

Electronic Structure of Spatially Aligned Graphene Nanoribbons on Au(788)

(2012) S. Linden et al.   PHYSICAL REVIEW LETTERS

Spatially Resolved Electronic Structures of Atomically Precise Armchair Graphene Nanoribbons

(2012) Han Huang et al.   Scientific Reports

Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

(2011) Ariel Biller et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Conducting π-Conjugated Molecular Junctions Covalently Bonded to Gold Electrodes

(2011) Wenbo Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Tunnel Junctions Based on π-Conjugated Oligoacene Thiols and Dithiols between Ag, Au, and Pt Contacts: Effect of Surface Linking Group and Metal Work Function

(2011) BongSoo Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Environmental Control of Single-Molecule Junction Transport

(2011) V. Fatemi et al.   NANO LETTERS

Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions

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

In situ formation of highly conducting covalent Au–C contacts for single-molecule junctions

(2011) Z.-L. Cheng et al.   Nature Nanotechnology

Long-range electron tunnelling in oligo-porphyrin molecular wires

(2011) Gita Sedghi et al.   Nature Nanotechnology

Transport properties of molecular junctions from many-body perturbation theory

(2011) T. Rangel 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

Spin transport in highern-acene molecules

(2011) R. Pilevarshahri et al.   PHYSICAL REVIEW B

Time-dependent density functional study of transport in molecular junctions

(2011) Kálmán Varga   PHYSICAL REVIEW B

Reliability of Hybrid Functionals in Predicting Band Gaps

(2011) Manish Jain et al.   PHYSICAL REVIEW LETTERS

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

Fundamentals of energy transport, energy conversion, and thermal properties in organic–inorganic heterojunctions

(2010) Jonathan A. Malen et al.   CHEMICAL PHYSICS LETTERS

Probing Hopping Conduction in Conjugated Molecular Wires Connected to Metal Electrodes†

(2010) Liang Luo et al.   CHEMISTRY OF MATERIALS

Effect of Anchoring Group Position on Formation and Conductance of a Single Disubstituted Benzene Molecule Bridging Au Electrodes: Change of Conductive Molecular Orbital and Electron Pathway

(2010) Manabu Kiguchi et al.   Journal of Physical Chemistry C

Transition from Tunneling to Hopping in Single Molecular Junctions by Measuring Length and Temperature Dependence

(2010) Thomas Hines et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimizing Single-Molecule Conductivity of Conjugated Organic Oligomers with Carbodithioate Linkers

(2010) Yangjun Xing et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conductance and Geometry of Pyridine-Linked Single-Molecule Junctions

(2010) M. Kamenetska et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

(2010) M. Dell’Angela et al.   NANO LETTERS

Atomically precise bottom-up fabrication of graphene nanoribbons

(2010) Jinming Cai et al.   NATURE

Crossover from Single-Step Tunneling to Multistep Hopping for Molecular Triplet Energy Transfer

(2010) J. Vura-Weis et al.   SCIENCE

From Tunneling to Hopping: A Comprehensive Investigation of Charge Transport Mechanism in Molecular Junctions Based on Oligo(p-phenylene ethynylene)s

(2009) Qi Lu et al.   ACS Nano

Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices

(2009) Woo Youn Kim et al.   CHEMICAL SOCIETY REVIEWS

Tunnel Currents across Silane Diamines/Dithiols and Alkane Diamines/Dithiols: A Comparative Computational Study

(2009) Shane McDermott et al.   Journal of Physical Chemistry C

Oligoyne Single Molecule Wires

(2009) Changsheng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermopower of Molecular Junctions: An ab Initio Study

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

Atomistic Mechanics and Formation Mechanism of Metal−Molecule−Metal Junctions

(2009) Makusu Tsutsui 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

Measurement of voltage-dependent electronic transport across amine-linked single-molecular-wire junctions

(2009) J R Widawsky et al.   NANOTECHNOLOGY

Mechanically controlled binary conductance switching of a single-molecule junction

(2009) Su Ying Quek et al.   Nature Nanotechnology

Anomalous length and voltage dependence of single molecule conductance

(2009) Wolfgang Haiss et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Benchmark density functional theory calculations for nanoscale conductance

(2008) M. Strange et al.   JOURNAL OF CHEMICAL PHYSICS

Length Dependence of Electron Conduction for Oligo(1,4-phenylene ethynylene)s:  A Conductive Probe-Atomic Force Microscopy Investigation

(2008) Ke Liu et al.   Journal of Physical Chemistry C

Single Molecule Conductance of Porphyrin Wires with Ultralow Attenuation

(2008) Gita Sedghi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanical and Charge Transport Properties of Alkanethiol Self-Assembled Monolayers on a Au(111) Surface:  The Role of Molecular Tilt

(2008) Yabing Qi et al.   LANGMUIR

Tunneling Conductance of Amine-Linked Alkyl Chains

(2008) Emil Prodan et al.   NANO LETTERS

Electrical Conductance of Oligothiophene Molecular Wires

(2008) Ryo Yamada et al.   NANO LETTERS

Probing the Chemistry of Molecular Heterojunctions Using Thermoelectricity

(2008) Kanhayalal Baheti et al.   NANO LETTERS

Conductance of Alkanedithiol Single-Molecule Junctions: A Molecular Dynamics Study

(2008) Magnus Paulsson et al.   NANO LETTERS

Conductance values of alkanedithiol molecular junctions

(2008) M Teresa González et al.   NEW JOURNAL OF PHYSICS

Role of the virtual orbitals and HOMO-LUMO gap in mean-field approximations to the conductance of molecular junctions

(2008) A. Cehovin et al.   PHYSICAL REVIEW B

Contact dependence of the conductance ofH2molecular junctions from first principles

(2008) K. H. Khoo et al.   PHYSICAL REVIEW B

Electron transport through correlated molecules computed using the time-independent Wigner function: Two critical tests

(2008) Ioan Bâldea et al.   PHYSICAL REVIEW B

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

Electrical Resistance of Long Conjugated Molecular Wires

(2008) S. Ho Choi et al.   SCIENCE

Charge Transport in Single Au | Alkanedithiol | Au Junctions:  Coordination Geometries and Conformational Degrees of Freedom

(2007) Chen Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electrical Conductance of Conjugated Oligomers at the Single Molecule Level

(2007) Roman Huber et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY