Molecular mechanics methods can efficiently compute the macroscopic properties of a large
molecular system but cannot represent the electronic changes that occur during a chemical …

X‐ray spectroscopy is one of the most powerful tools to access structure and properties of
matter in different states of aggregation as it allows to trace atomic and molecular energy …

A thorough study of the performance of delta-coupled-cluster (ΔCC) methods for calculations
of core-ionization energies for elements of the first long row of the periodic table is reported …

We report an implementation of the core–valence separation approach to the four-
component relativistic Hamiltonian-based equation-of-motion coupled-cluster with singles …

X-ray photoemission (XPS) and near edge x-ray absorption fine structure (NEXAFS)
spectroscopy play an important role in investigating the structure and electronic structure of …

We report a novel scheme for computing electronic excitation energies within the framework
of density functional theory (DFT) based on a time-independent variational formulation of …

Widely employed Near-Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy
probes a system by excitation of core electrons to unoccupied states. A variety of different …

Self-consistent field methods for excited states offer an attractive low-cost route to study not
only excitation energies but also properties of excited states. Here, we present the …

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a
variational method for calculating low-lying excited states of molecular systems. We dub this …

We present the study of optical and photophysical properties of chlorin e6, a known
photosensitizer producing singlet oxygen. The linear and non-linear optical properties have …