From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions
Y Boeije, M Olivucci - Chemical Society Reviews, 2023 - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …
curiosities into common mechanistic features of photochemical reactions, whose function is …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
Nonadiabatic dynamics algorithms with only potential energies and gradients: Curvature-driven coherent switching with decay of mixing and curvature-driven …
Direct dynamics by mixed quantum-classical nonadiabatic methods is an important tool for
understanding processes involving multiple electronic states. Very often, the computational …
understanding processes involving multiple electronic states. Very often, the computational …
Toward prediction of nonradiative decay pathways in organic compounds II: Two internal conversion channels in BODIPYs
Boron-dipyrromethene (BODIPY) molecules are widely used as laser dyes and have
therefore become a popular research topic within recent years. Numerous studies have …
therefore become a popular research topic within recent years. Numerous studies have …
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory
The selection of an adequate set of active orbitals for modeling strongly correlated electronic
states is difficult to automate because it is highly dependent on the states and molecule of …
states is difficult to automate because it is highly dependent on the states and molecule of …
Direct nonadiabatic dynamics of ammonia with curvature-driven coherent switching with decay of mixing and with fewest switches with time uncertainty: An illustration …
Mixed quantum–classical nonadiabatic dynamics is a widely used approach to simulate
molecular dynamics involving multiple electronic states. There are two main categories of …
molecular dynamics involving multiple electronic states. There are two main categories of …
New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States
It has been recommended that the best representation to use for trajectory surface hopping
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …
(TSH) calculations is the fully adiabatic basis in which the Hamiltonian is diagonal …
Origin of vibronic coherences during carrier cooling in colloidal quantum dots
CV Hetherington, N Mohan TM, RW Tilluck… - The Journal of …, 2023 - ACS Publications
Recent two-dimensional electronic spectroscopy experiments [Tilluck et al. J. Phys. Chem.
Lett. 2021, 12 (39), 9677− 9683] indicate the creation of coherent vibronic wavepackets in …
Lett. 2021, 12 (39), 9677− 9683] indicate the creation of coherent vibronic wavepackets in …
Toward prediction of nonradiative decay pathways in organic compounds I: The case of naphthalene quantum yields
Many emerging technologies depend on our ability to control and manipulate the excited-
state properties of molecular systems. These technologies include fluorescent labeling in …
state properties of molecular systems. These technologies include fluorescent labeling in …
Quantum computation of conical intersections on a programmable superconducting quantum processor
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional
quantum chemistry methods, such as the state-average multiconfigurational methods, face …
quantum chemistry methods, such as the state-average multiconfigurational methods, face …