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

Many-body current formula and current conservation for non-equilibrium fully interacting nanojunctions

(2012) H Ness et al.   Journal of Physics A-Mathematical and Theoretical

A Single-Molecule Potentiometer

(2011) Jeffrey S. Meisner et al.   NANO LETTERS

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

(2011) Yanli Li et al.   PHYSICAL REVIEW B

Transport properties of molecular junctions from many-body perturbation theory

(2011) T. Rangel et al.   PHYSICAL REVIEW B

Electronic energy level alignment at metal-molecule interfaces with aGWapproach

(2011) Isaac Tamblyn 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

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   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

Transition from Tunneling to Hopping Transport in Long, Conjugated Oligo-imine Wires Connected to Metals

(2010) Seong Ho Choi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Generalization and applicability of the Landauer formula for nonequilibrium current in the presence of interactions

(2010) H. Ness et al.   PHYSICAL REVIEW B

Benchmarking GW against exact diagonalization for semiempirical models

(2010) K. Kaasbjerg et al.   PHYSICAL REVIEW B

Assessing the accuracy of Kohn-Sham conductances using the Friedel sum rule

(2010) H. Mera et al.   PHYSICAL REVIEW B

Fully self-consistent GW calculations for molecules

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

Are Kohn-Sham Conductances Accurate?

(2010) H. Mera et al.   PHYSICAL REVIEW LETTERS

Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory

(2010) S. Kurth et al.   PHYSICAL REVIEW LETTERS

Comment on “Molecular Transport Junctions: Clearing Mists”

(2009) Massimiliano Di Ventra   ADVANCED MATERIALS

SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

(2009) Layla Martin-Samos et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment

(2009) Guowen Peng et al.   Journal of Physical Chemistry C

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Frustrated Rotations in Single-Molecule Junctions

(2009) Young S. Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Length Dependence of Conductance in Aromatic Single-Molecule Junctions

(2009) Su Ying Quek et al.   NANO LETTERS

Incompleteness of the Landauer formula for electronic transport

(2009) Giovanni Vignale et al.   PHYSICAL REVIEW B

Theory of tunneling transport in periodic chains

(2009) Emil Prodan et al.   PHYSICAL REVIEW B

Maximally localized Wannier functions for GW quasiparticles

(2009) D. R. Hamann 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

Neutral and charged excitations in carbon fullerenes from first-principles many-body theories

(2008) Murilo L. Tiago et al.   JOURNAL OF CHEMICAL PHYSICS

Amine-linked single-molecule circuits: systematic trends across molecular families

(2008) Mark S Hybertsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Tunneling Conductance of Amine-Linked Alkyl Chains

(2008) Emil Prodan et al.   NANO LETTERS

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

ConservingGWscheme for nonequilibrium quantum transport in molecular contacts

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Electrical Resistance of Long Conjugated Molecular Wires

(2008) S. Ho Choi et al.   SCIENCE