14 citations · 14 across the 4 of their papers we have counts for
4 papers
Analytic Gradients and Geometry Optimization for Orbital-Optimized Pair Coupled Cluster Doubles
Saman Behjou, Iulia Emilia Brumboiu, Katharina Boguslawski
We introduce a reusable geometry-optimization engine in PyBEST for analytic, gradient-driven molecular structure optimization, with particular emphasis on orbital-optimized pair co…
Understanding the role of defects in the lattice transport properties of half-Heusler compounds: a machine learning analysis
M. Yazdani-Kachoei, B. Rabihavi, I. E. Brumboiu +2
While the effect of intrinsic defects on the electronic properties of half-Heusler compounds has been extensively discussed in literature, their effect on the lattice vibrations ha…
Atomic photoionization cross-sections beyond the electric dipole approximation
Iulia Emilia Brumboiu, Olle Eriksson, Patrick Norman
A methodology is developed to compute photoionization cross-sections beyond the electric dipole (BED) approximation from response theory, using Gaussian type orbitals and plane wav…
Manipulation and detection of spin state of Iron-Porphyrin by dedicated chemisorption on magnetic substrates
Sumanta Bhandary, Barbara Brena, Pooja M. Panchmatia +3
One of the key factors behind the rapid evolution of molecular spintronics is the efficient realization of spin manipulation of organic molecules with a magnetic center. The spin s…