Hard–Soft Chemistry Design Principles for Predictive Assembly of Single Molecule-Metal Junctions

Angstrom-scale Ruler Using Single Molecule Conductance Signatures

(2020) James McNeely et al.   Journal of Physical Chemistry C

pH-Activated Single Molecule Conductance and Binding Mechanism of Imidazole on Gold

(2020) Xiaoyun Pan et al.   NANO LETTERS

Exploiting chemistry and molecular systems for quantum information science

(2020) Michael R. Wasielewski et al.   Nature Reviews Chemistry

The Lewis electron-pair bonding model: modern energy decomposition analysis

(2019) Lili Zhao et al.   Nature Reviews Chemistry

Enhanced Separation Concept (ESC): removing the functional subunit from the electrode by molecular design

(2019) Thomas Brandl et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Heterobimetallic {PtMn} and {PtFe} lantern complexes with exceptionally long metallophilic contacts

(2019) Stephanie A. Beach et al.   INORGANICA CHIMICA ACTA

Influence of Substrate Electronic Properties on the Integrity and Functionality of an Adsorbed Fe(II) Spin-Crossover Compound

(2019) Sebastian Rohlf et al.   Journal of Physical Chemistry C

Reversible coordination-induced spin-state switching in complexes on metal surfaces

(2019) Alexander Köbke et al.   Nature Nanotechnology

Nonmagnetic single-molecule spin-filter based on quantum interference

(2019) Atindra Nath Pal et al.   Nature Communications

Heterobimetallic Lantern Complexes and Their Novel Structural and Magnetic Properties

(2018) Stephanie A. Beach et al.   ACCOUNTS OF CHEMICAL RESEARCH

The Role of Oligomeric Gold–Thiolate Units in Single-Molecule Junctions of Thiol-Anchored Molecules

(2018) Edmund Leary et al.   Journal of Physical Chemistry C

Metal/molecule/metal junction studies of organometallic and coordination complexes; What can transition metals do for molecular electronics?

(2018) Simon J. Higgins et al.   POLYHEDRON

Cobalt complexes of the chelating dicarboxylate ligand “esp”: a paddlewheel-type dimer and a heptanuclear coordination cluster

(2018) Ryan J. Pakula et al.   DALTON TRANSACTIONS

Temperature dependent tunneling conductance of single molecule junctions

(2017) M. Kamenetska et al.   JOURNAL OF CHEMICAL PHYSICS

Stretching-Induced Conductance Variations as Fingerprints of Contact Configurations in Single-Molecule Junctions

(2017) Yong-Hoon Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Robust and Selective Switching of an FeIII Spin-Crossover Compound on Cu2N/Cu(100) with Memristance Behavior

(2017) Torben Jasper-Toennies et al.   NANO LETTERS

Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles

(2017) Jeffrey R. Reimers et al.   Nature Reviews Chemistry

Structure–Property Relationships in Atomic-Scale Junctions: Histograms and Beyond

(2016) Mark S. Hybertsen et al.   ACCOUNTS OF CHEMICAL RESEARCH

Thiocyanate-Ligated Heterobimetallic {PtM} Lantern Complexes Including a Ferromagnetically Coupled 1D Coordination Polymer

(2016) Jesse L. Guillet et al.   INORGANIC CHEMISTRY

Stretching-Induced Conductance Increase in a Spin-Crossover Molecule

(2016) Riccardo Frisenda et al.   NANO LETTERS

The Cambridge Structural Database

(2016) Colin R. Groom et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Chemical principles of single-molecule electronics

(2016) Timothy A. Su et al.   Nature Reviews Materials

Towards single molecule switches

(2015) Jia Lin Zhang et al.   CHEMICAL SOCIETY REVIEWS

From Homonuclear Metal String Complexes to Heteronuclear Metal String Complexes

(2015) Shao-An Hua et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-Dependent Transport

(2015) Albert C. Aragonès et al.   NANO LETTERS

Binding configurations and intramolecular strain in single-molecule devices

(2015) Habid Rascón-Ramos et al.   NATURE MATERIALS

Promising anchoring groups for single-molecule conductance measurements

(2014) Veerabhadrarao Kaliginedi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrically driven nuclear spin resonance in single-molecule magnets

(2014) S. Thiele et al.   SCIENCE

Quantifying thiol–gold interactions towards the efficient strength control

(2014) Yurui Xue et al.   Nature Communications

Spin-Polarized Electron Transport Across Metal–Organic Molecules: A Density Functional Theory Approach

(2013) Alexei Bagrets   Journal of Chemical Theory and Computation

Charge Transport in Photoswitchable Dimethyldihydropyrene-Type Single-Molecule Junctions

(2013) Diego Roldan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab initio simulations of scanning-tunneling-microscope images with embedding techniques and application to C58-dimers on Au(111)

(2013) Jan Wilhelm et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linker Dependent Bond Rupture Force Measurements in Single-Molecule Junctions

(2012) Michael Frei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The gold–sulfur interface at the nanoscale

(2012) Hannu Häkkinen   Nature Chemistry

Van der Waals interactions at metal/organic interfaces at the single-molecule level

(2012) Sriharsha V. Aradhya et al.   NATURE MATERIALS

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Electronic transport and mechanical stability of carboxyl linked single-molecule junctions

(2012) Seokhoon Ahn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Influence of Binding Groups on Molecular Junction Formation

(2011) Carlos R. Arroyo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanics and Chemistry: Single Molecule Bond Rupture Forces Correlate with Molecular Backbone Structure

(2011) Michael Frei et al.   NANO LETTERS

Conductance and Geometry of Pyridine-Linked Single-Molecule Junctions

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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Mechanically controlled binary conductance switching of a single-molecule junction

(2009) Su Ying Quek et al.   Nature Nanotechnology

Formation and Evolution of Single-Molecule Junctions

(2009) M. Kamenetska et al.   PHYSICAL REVIEW LETTERS

Probing Charge Transport of Ruthenium-Complex-Based Molecular Wires at the Single-Molecule Level

(2008) Ke Liu et al.   ACS Nano

Co(II) and Cu(II) complexes of 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine

(2008) P. A. Ajibade et al.   JOURNAL OF COORDINATION CHEMISTRY

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

(2008) Magnus Paulsson et al.   NANO LETTERS

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