37 citations · 220 across the 12 of their papers we have counts for
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First-principles analysis of the optical properties of lead halide perovskite solution precursors
Giovanni Procida, Richard Schier, Ana M. Valencia +1
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution p…
Formation of lead halide perovskite precursors in solution: Insight from electronic-structure theory
Richard Schier, Alejandro Conesa Rodriguez, Ana M. Valencia +1
Understanding the formation of lead halide (LH) perovskite solution precursors is crucial to gain insight into the evolution of these materials to thin films for solar cells. Using…
Electronic structure and optical properties of NaKSb and NaKSb from first-principles many-body theory
Raymond Amador, Holger-Dietrich Saßnick, Caterina Cocchi
In the search for novel materials for vacuum electron sources, multi-alkali antimonides and in particular sodium-potassium-antimonides have been recently regarded as especially pro…
Exploring organic semiconductors in solution: The effects of solvation, alkylization, and doping
Jannis Krumland, Ana M. Valencia, Caterina Cocchi
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In th…
LayerPCM: An implicit scheme for dielectric screening from layered substrates
Jannis Krumland, Gabriel Gil, Stefano Corni +1
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the…
Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals
Holger-Dietrich Saßnick, Caterina Cocchi
The development of novel materials for vacuum electron sources in particle accelerators is an active field of research that can greatly benefit from the results of \textit{ab initi…