Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/jacs.0c07691 | DOI Listing |
J Comput Chem
January 2025
Scuola Superiore Meridionale, Napoli, Italy.
Light-driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo-excitation, that is, Franck-Condon region characterization, is not fully achieved yet.
View Article and Find Full Text PDFChem Asian J
December 2024
Department of Chemistry, Indian Institute of Technology Tirupati, Tirupati, A.P 517619, India.
Visible-light absorbing metal-free organic dyes are of increasing demand for various optoelectronic applications because of their great structure-function tunability through chemical means. Several dyes also show huge potential in triplet photosensitization, generating reactive singlet oxygen. Understanding the structure-property relationships of many well-known fluorescein dyes is of paramount importance in designing next-generation energy efficient dyes, which is currently limited.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Department of Chemistry, Norwegian University of Science and Technology, NTNU, 7491 Trondheim, Norway.
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic structure model, particularly in nonadiabatic dynamics. Recently, the intersection problem among the excited states was fully characterized and resolved.
View Article and Find Full Text PDFAcc Chem Res
January 2025
Department of Chemistry, Seoul National University, Seoul 151-747, South Korea.
ConspectusWhile traditional quantum chemical theories have long been central to research, they encounter limitations when applied to complex situations. Two of the most widely used quantum chemical approaches, Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT), perform well in cases with relatively weak electron correlation, such as the ground-state minima of closed-shell systems (Franck-Condon region). However, their applicability diminishes in more demanding scenarios.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, University of Nevada Reno, Reno, Nevada, USA.
Hydrogen gas (H) can be produced via entirely solar-driven photocatalytic water splitting (PWS). A promising set of organic materials for facilitating PWS are the so-called inverted singlet-triplet, INVEST, materials. Inversion of the singlet (S) and triplet (T) energies reduces the population of triplet states, which are otherwise destructive under photocatalytic conditions.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!