16 citations · 18 across the 6 of their papers we have counts for
6 papers
Multilevel DFT Response Theory
Alberto Barlini, Julien Bloino, Henrik Koch +1
We present a general computational protocol for the evaluation of extensive molecular response properties in complex environments within a polarizable quantum embedding framework.…
eT 2.0: An efficient open-source molecular electronic structure program
Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul +34
The eT program is an open-source electronic structure program with emphasis on performance and modularity. As its name suggests, the program features extensive coupled cluster capa…
Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian
Alberto Barlini, Andrea Bianchi, Jan Haakon Melka-Trabski +2
In this work, we present the analytical derivation and implementation of the quantum electrodynamics Hartree-Fock Hessian. We investigate how electronic strong coupling influences…
Theory of magnetic properties in QED environments: application to molecular aromaticity
Alberto Barlini, Andrea Bianchi, Enrico Ronca +1
In this work, we present ab initio cavity QED methods which include interactions with a static magnetic field and nuclear spin degrees of freedom using different treatments of the…
Polaritonic response theory for exact and approximate wave functions
Matteo Castagnola, Rosario R. Riso, Alberto Barlini +2
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges and opportunities in chemistry, physics, and engineering. A systematic review of polar…
Lithium-Metal Batteries Using Sustainable Electrolyte Media and Various Cathode Chemistries
Vittorio Marangon, Luca Minnetti, Matteo Adami +2
Lithium-metal batteries employing concentrated glyme-based electrolytes and different cathode chemistries are herein evaluated in view of a safe use of the highly energetic alkali-…