Machine learning for electronically excited states of molecules
J Westermayr, P Marquetand - Chemical Reviews, 2020 - ACS Publications
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Quantum computational chemistry
One of the most promising suggested applications of quantum computing is solving
classically intractable chemistry problems. This may help to answer unresolved questions …
classically intractable chemistry problems. This may help to answer unresolved questions …
The mechanism of visible light-induced C–C cross-coupling by C sp3–H bond activation
Csp3–C cross-coupling by activating Csp3–H bonds is a dream reaction for the chemical
community, and visible light-induced transition metal-catalysis under mild reaction …
community, and visible light-induced transition metal-catalysis under mild reaction …
TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations
F Plasser - The Journal of chemical physics, 2020 - pubs.aip.org
The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …
tremendous increase in the predictive power of computation, but it has also rendered the …
Quantum algorithms for quantum dynamics
Among the many computational challenges faced across different disciplines, quantum-
mechanical systems pose some of the hardest ones and offer a natural playground for the …
mechanical systems pose some of the hardest ones and offer a natural playground for the …
Molecular excited states through a machine learning lens
PO Dral, M Barbatti - Nature Reviews Chemistry, 2021 - nature.com
Theoretical simulations of electronic excitations and associated processes in molecules are
indispensable for fundamental research and technological innovations. However, such …
indispensable for fundamental research and technological innovations. However, such …
Subspace-search variational quantum eigensolver for excited states
The variational quantum eigensolver (VQE), a variational algorithm to obtain an
approximated ground state of a given Hamiltonian, is an appealing application of near-term …
approximated ground state of a given Hamiltonian, is an appealing application of near-term …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Quantum embedding method for the simulation of strongly correlated systems on quantum computers
Quantum computing has emerged as a promising platform for simulating strongly correlated
systems in chemistry, for which the standard quantum chemistry methods are either …
systems in chemistry, for which the standard quantum chemistry methods are either …
Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations
Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …
dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very …