30 citations · 75 across the 8 of their papers we have counts for
5 papers · 1 filter
Generalized coupled cluster theory for ground and excited state intersections
Federico Rossi, Eirik F. Kjønstad, Sara Angelico +1
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the pract…
A comprehensive theory for relativistic polaritonic chemistry: a four components ab initio treatment of molecular systems coupled to quantum fields
Guillaume Thiam, Riccardo Rossi, Henrik Koch +2
We present a new ab initio approach to study molecules containing heavy atoms strongly interacting with quantum fields in optical devices. The theory has been derived from the rela…
Prediction of Photodynamics of 200 nm Excited Cyclobutanone with Linear Response Electronic Structure and Ab Initio Multiple Spawning
Diptarka Hait, Dean Lahana, O. Jonathan Fajen +6
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of cur…
Electronic dynamics created at conical intersections and its dephasing in aqueous solution
Yi-Ping Chang, Tadas Balciunas, Zhong Yin +8
A dynamical rearrangement in the electronic structure of a molecule can be driven by different phenomena, including nuclear motion, electronic coherence or electron correlation. Re…
X-ray Absorption Spectra for Aqueous Ammonia and Ammonium: Quantum Mechanical versus Molecular Mechanical Embedding Schemes
Sarai Dery Folkestad, Alexander C. Paul, Regina Paul +4
The X-ray absorption (XA) spectra of aqueous ammonia and ammonium are computed using a combination of coupled cluster singles and doubles (CCSD) with different quantum mechanical a…