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

On the relation between adiabatic time dependent density functional theory (TDDFT) and the ΔSCF-DFT method. Introducing a numerically stable ΔSCF-DFT scheme for local functionals based on constricted variational DFT

(2015) Young Choon Park et al.   MOLECULAR PHYSICS

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

Design concept for α-hydrogen-substituted nitroxides

(2015) Michal Amar et al.   Nature Communications

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

Molecular structure and stability of dissolved lithium polysulfide species

(2014) M. Vijayakumar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The soft X-ray absorption spectrum of the allyl free radical

(2012) M. Alagia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Calibration of Scalar Relativistic Density Functional Theory for the Calculation of Sulfur K-Edge X-ray Absorption Spectra

(2010) Serena DeBeer George et al.   INORGANIC CHEMISTRY

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

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

Origin of fine structures on the dissociative 1s→σ∗ resonance in X-ray absorption spectra of O2

(2009) Yasen Velkov et al.   CHEMICAL PHYSICS LETTERS

Interacting Rydberg and valence states in radicals and molecules: experimental and theoretical studies

(2009) Hanna Reisler et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Self-consistent-field calculations of core excited states

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

Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

(2009) Andrei Ipatov et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

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

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

Study of substituent effects for aliphatic CH3–X compounds by resonant Auger spectroscopy

(2008) Oksana Travnikova et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS