339 citations · 3.6k across the 70 of their papers we have counts for
7 papers · 2 filters
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
Detecting multiple chirality centers in chiral molecules with high harmonic generation
Ofer Neufeld, Omri Wengrowicz, Or Peleg +2
Characterizing chirality is highly important for applications in the pharmaceutical industry, as well as in the study of dynamical chemical and biological systems. However, this ta…
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity
Dominik Sidler, Michael Ruggenthaler, Christian Schäfer +2
This perspective provides a brief introduction into the theoretical complexity of polaritonic chemistry, which emerges from the hybrid nature of strongly coupled light-matter state…
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…