The quest for best suited references for configuration interaction singles calculations of core excited states

A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids

(2016) Christopher Ehlert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

(2015) Jan Wenzel et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

(2014) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Femtosecond X-ray Absorption Spectroscopy at a Hard X-ray Free Electron Laser: Application to Spin Crossover Dynamics

(2013) Henrik T. Lemke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides

(2013) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular Orientation in Polymer Films for Organic Solar Cells Studied by NEXAFS

(2012) Umut Aygül et al.   Journal of Physical Chemistry C

Deposition of Ordered Layers of Tetralactam Macrocycles and Ether Rotaxanes on Pyridine-Terminated Self-Assembled Monolayers on Gold

(2012) Sebastian Richter et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

SIMULATIONS OF PUMP-PROBE EXCITATIONS OF ELECTRONIC WAVE PACKETS FOR A LARGE QUASI-RIGID MOLECULAR SYSTEM BY MEANS OF AN EXTENSION TO THE TIME-DEPENDENT CONFIGURATION INTERACTION SINGLES METHOD

(2012) STEFAN KLINKUSCH et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Molecular orientation of terephthalic acid assembly on epitaxial graphene: NEXAFS and XPS study

(2012) Wenhua Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

(2012) Sonia Coriani et al.   PHYSICAL REVIEW A

Calibrated NEXAFS spectra of common conjugated polymers

(2011) B. Watts et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins

(2010) Matthew W. Buckley et al.   CHEMICAL PHYSICS LETTERS

Theoretical approximations to X-ray absorption spectroscopy of liquid water and ice

(2010) M. Leetmaa et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

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

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

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

(2008) Serena DeBeer George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

(2007) O. Plekan et al.   CHEMICAL PHYSICS