Effective one-particle energies from generalized Kohn–Sham random phase approximation: A direct approach for computing and analyzing core ionization energies

Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet

(2019) Tillmann Buttersack et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessing GW Approaches for Predicting Core Level Binding Energies

(2018) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

On the prediction of core level binding energies in molecules, surfaces and solids

(2018) Francesc Viñes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

(2018) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Unphysical Discontinuities in GW Methods

(2018) Mickaël Véril et al.   Journal of Chemical Theory and Computation

Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine

(2017) Arman Sadybekov et al.   JOURNAL OF CHEMICAL PHYSICS

Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid Interfaces

(2017) Tuan Anh Pham et al.   Journal of Physical Chemistry Letters

Benchmark of GW Approaches for the GW100 Test Set

(2016) Fabio Caruso et al.   Journal of Chemical Theory and Computation

Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements

(2016) Noèlia Pueyo Bellafont et al.   THEORETICAL CHEMISTRY ACCOUNTS

Prediction of core level binding energies in density functional theory: Rigorous definition of initial and final state contributions and implications on the physical meaning of Kohn-Sham energies

(2015) Noèlia Pueyo Bellafont et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces

(2015) Noèlia Pueyo Bellafont et al.   Journal of Chemical Theory and Computation

Unphysical and physical solutions in many-body theories: from weak to strong correlation

(2015) Adrian Stan et al.   NEW JOURNAL OF PHYSICS

Multiplicity of solutions toGW-type approximations

(2015) F. Tandetzky et al.   PHYSICAL REVIEW B

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation

(2013) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

The interpretation of XPS spectra: Insights into materials properties

(2013) Paul S. Bagus et al.   SURFACE SCIENCE REPORTS

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

The GW-Method for Quantum Chemistry Applications: Theory and Implementation

(2012) M. J. van Setten et al.   Journal of Chemical Theory and Computation

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

The electron propagator

(2010) Yngve Öhrn et al.   MOLECULAR PHYSICS

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study

(2009) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation

(2009) Julien Toulouse et al.   PHYSICAL REVIEW LETTERS

Liquid microjet for photoelectron spectroscopy

(2008) Bernd Winter   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B