Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

The spin polarized linear response from density functional theory: Theory and application to atoms

(2014) Stijn Fias et al.   JOURNAL OF CHEMICAL PHYSICS

Omni-conducting and omni-insulating molecules

(2014) P. W. Fowler et al.   JOURNAL OF CHEMICAL PHYSICS

Analyzing the electric response of molecular conductors using “electron deformation” orbitals and occupied-virtual electron transfer

(2014) Marcos Mandado et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.

(2013) Stijn Fias et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Zero-Voltage Conductance of Nanographenes: Simple Rules and Quantitative Estimates

(2013) Didier Mayou et al.   Journal of Physical Chemistry C

An Orbital Rule for Electron Transport in Molecules

(2012) Kazunari Yoshizawa   ACCOUNTS OF CHEMICAL RESEARCH

The linear response kernel of conceptual DFT as a measure of aromaticity

(2012) Nick Sablon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

(2012) Stijn Fias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Single-Molecule Detection of Proteins Using Aptamer-Functionalized Molecular Electronic Devices

(2011) Song Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Simple orbital theory for the molecular electrician

(2011) Matthias Ernzerhof   JOURNAL OF CHEMICAL PHYSICS

Switch of Conducting Orbital by Bias-Induced Electronic Contact Asymmetry in a Bipyrimidinyl-biphenyl Diblock Molecule: Mechanism to Achieve a pn Directional Molecular Diode

(2011) Hisao Nakamura et al.   Journal of Physical Chemistry C

The linear response kernel of conceptual DFT as a measure of electron delocalisation

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

The Linear Response Kernel: Inductive and Resonance Effects Quantified

(2010) Nick Sablon et al.   Journal of Physical Chemistry Letters

Conduction in graphenes

(2009) P. W. Fowler et al.   JOURNAL OF CHEMICAL PHYSICS

A selection rule for molecular conduction

(2009) P. W. Fowler et al.   JOURNAL OF CHEMICAL PHYSICS

An analytical model for steady-state currents in conjugated systems

(2008) B.T. Pickup et al.   CHEMICAL PHYSICS LETTERS

Orbital Views of the Electron Transport in Molecular Devices

(2008) Kazunari Yoshizawa et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY