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 …
TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
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 …
Multifaceted view on the mechanism of a photochemical deracemization reaction
RJ Kutta, J Großkopf, N van Staalduinen… - Journal of the …, 2023 - ACS Publications
Upon irradiation in the presence of a chiral benzophenone catalyst (5 mol%), a racemic
mixture of a given chiral imidazolidine-2, 4-dione (hydantoin) can be converted almost …
mixture of a given chiral imidazolidine-2, 4-dione (hydantoin) can be converted almost …
[HTML][HTML] CREST—A program for the exploration of low-energy molecular chemical space
Conformer–rotamer sampling tool (CREST) is an open-source program for the efficient and
automated exploration of molecular chemical space. Originally developed in Pracht et …
automated exploration of molecular chemical space. Originally developed in Pracht et …
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
S Axelrod, E Shakhnovich… - Nature …, 2022 - nature.com
Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …
technological applications. For example, photoisomerization can allow a drug with a photo …
Nonadiabatic dynamics simulation of the wavelength-dependent photochemistry of azobenzene excited to the nπ* and ππ* excited states
Azobenzene is one of the most ubiquitous photoswitches in photochemistry and a
prototypical model for photoisomerizing systems. Despite this, its wavelength-dependent …
prototypical model for photoisomerizing systems. Despite this, its wavelength-dependent …
Connections and performances of Green's function methods for charged and neutral excitations
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …
ability to target both charged and neutral excitations. Among them, the well-established GW …
Calculations of excited electronic states by converging on saddle points using generalized mode following
Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …
surface describing the variation of the energy of the system as a function of the electronic …
Linear scaling calculations of excitation energies with active-space particle–particle random-phase approximation
We developed an efficient active-space particle–particle random-phase approximation
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …
(ppRPA) approach to calculate accurate charge-neutral excitation energies of molecular …