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 …

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 …

The applicability of ruthenium tris (bipyridine) complexes in fields like photoactivated
chemotherapy or photocatalysis requires in-depth understanding of their excited state …

The semiempirical GFNn‐xTB (n= 1, 2) tight‐binding methods are extended with a spin‐
dependent energy term (spin‐polarization), enabling the fast and efficient screening of …

The automated exploration and identification of minimum energy conical intersections
(MECIs) is a valuable computational strategy for the study of photochemical processes. Due …

The design of novel materials requires a theoretical understanding of dynamical processes
in the solid state, including polymorphic transitions and associated pathways. The …

We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …

JCTC's recognition of early career scientists and their vision. To broaden such recognition,
the ECB, in collaboration with the editorial board of JCTC, has organized this …

We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …

The topic of this thesis is the computational quantum chemical (QC) description of
homogeneous first-row (3d) transition metal (TM) electrocatalysis. This branch of chemistry …