Extended tight‐binding quantum chemistry methods
This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …
semiempirical methods for the fast and reasonably accurate description of large molecules …
Combining machine learning and computational chemistry for predictive insights into chemical systems
Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …
by dramatically accelerating computational algorithms and amplifying insights available from …
The transformational role of GPU computing and deep learning in drug discovery
Deep learning has disrupted nearly every field of research, including those of direct
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
importance to drug discovery, such as medicinal chemistry and pharmacology. This …
Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
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 …
Photochemical deracemization of chiral alkenes via triplet energy transfer
T Kratz, P Steinbach, S Breitenlechner… - Journal of the …, 2022 - ACS Publications
A visible-light-mediated, enantioselective approach to axially chiral alkenes is described.
Starting from a racemic mixture, a major alkene enantiomer is formed due to selective triplet …
Starting from a racemic mixture, a major alkene enantiomer is formed due to selective triplet …
Closing Kok's cycle of nature's water oxidation catalysis
Abstract The Mn4CaO5 (6) cluster in photosystem II catalyzes water splitting through the S i
state cycle (i= 0–4). Molecular O2 is formed and the natural catalyst is reset during the final …
state cycle (i= 0–4). Molecular O2 is formed and the natural catalyst is reset during the final …
Photochemical deracemization of primary allene amides by triplet energy transfer: a combined synthetic and theoretical study
M Plaza, J Großkopf, S Breitenlechner… - Journal of the …, 2021 - ACS Publications
The photochemical deracemization of 2, 4-disubstituted 2, 3-butadienamides (allene
amides) was investigated both experimentally and theoretically. The reaction was catalyzed …
amides) was investigated both experimentally and theoretically. The reaction was catalyzed …
Multifaceted view on the mechanism of a photochemical deracemization reaction
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 …
Mechanistic insights into substrate positioning that distinguish non-heme Fe (II)/α-ketoglutarate-dependent halogenases and hydroxylases
Non-heme iron halogenases and hydroxylases activate inert C–H bonds to selectively
catalyze the functionalization of diverse biological products under physiological conditions …
catalyze the functionalization of diverse biological products under physiological conditions …