288 citations · 2.8k across the 52 of their papers we have counts for
14 papers · 1 filter
Cavity Click Chemistry: Cavity-Catalyzed Azide-Alkyne Cycloaddition
Fabijan Pavosevic, Robert L. Smith, Angel Rubio
Click chemistry, which refers to chemical reactions that are fast, selective, and with high product yields, has become a powerful approach in organic synthesis and chemical biology…
Conditional wavefunction theory: a unified treatment of molecular structure and nonadiabatic dynamics
Guillermo Albareda, Kevin Lively, Shunsuke A. Sato +2
We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion sy…
Approximations based on density-matrix embedding theory for density-functional theories
Iris Theophilou, Teresa E. Reinhard, Angel Rubio +1
Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which…
Correlation-driven sub-3 fs charge migration in ionised adenine
Erik P. Mansson, Simone Latini, Fabio Covito +15
Sudden ionisation of a relatively large molecule can initiate a correlation-driven process dubbed charge migration, where the electron density distribution is expected to rapidly c…
Intermolecular interactions in optical cavities: an ab initio QED study
Tor S. Haugland, Christian Schäfer, Enrico Ronca +2
Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to influence the properties of large molecular systems. In this work, we investigate how strong…
Strong chiral dichroism in above threshold ionization and ionization rates from locally-chiral light
Ofer Neufeld, Hannes Hübener, Angel Rubio +1
We derive here a new highly selective photoelectron-based chirality-sensing technique that utilizes 'locally-chiral' laser pulses. We show that this approach results in strong chir…