Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy

Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions

(2016) Zhendong Li et al.   Journal of Chemical Theory and Computation

An experimental NEXAFS and computational TDDFT and ΔDFT study of the gas-phase core excitation spectra of nitroxide free radical TEMPO and its analogues

(2016) Ivan Ljubić et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet–Doublet Transitions

(2015) Zhendong Li et al.   Journal of Chemical Theory and Computation

The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy

(2015) Branka Kovač et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reliability of Density Functional and Perturbation Theories for Calculating Core-Ionization Spectra of Free Radicals

(2014) Ivan Ljubić   Journal of Chemical Theory and Computation

Characterisation of the electronic structure of some stable nitroxyl radicals using variable energy photoelectron spectroscopy

(2014) Branka Kovač et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Application of phenolic radicals for antioxidants, as active materials in batteries, magnetic materials and ligands for metal-complexes

(2014) Thomas Jähnert et al.   Journal of Materials Chemistry A

Photophysics of the galvinoxyl free radical revisited

(2012) Jakob Grilj et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin-enhanced organic bulk heterojunction photovoltaic solar cells

(2012) Ye Zhang et al.   Nature Communications

Calibration and applications of the ΔMP2 method for calculating core electron binding energies

(2011) Jocelyne Shim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Emerging N-Type Redox-Active Radical Polymer for a Totally Organic Polymer-Based Rechargeable Battery

(2009) Takeo Suga et al.   ADVANCED MATERIALS

Koopmans’ springs to life

(2009) Ulrike Salzner et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent-field calculations of core excited states

(2009) Nicholas A. Besley et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent density-functional theory for molecules and molecular solids

(2009) Mark E. Casida   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Conformations of Polyaniline Molecules Adsorbed on Au(111) Probed by in Situ STM and ex Situ XPS and NEXAFS

(2009) YiHui Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast Probing of Core Hole Localization in N2

(2008) M. S. Schoffler et al.   SCIENCE