Article
Multidisciplinary Sciences
Andrea B. Grafton, Adam D. Dunkelberger, Blake S. Simpkins, Johan F. Triana, Federico J. Hernandez, Felipe Herrera, Jeffrey C. Owrutsky
Summary: The study observed the spectroscopic signatures and relaxation dynamics of vibration-polaritons formed from the NO band of nitroprusside, using a quantum model to explain the results. The decay of polariton features was found to be slower, indicating their partial incoherent population characteristics.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Christina Wegeberg, Daniel Haeussinger, Oliver S. Wenger
Summary: Introducing pyrene units into the diisocyanide ligand backbone significantly enhances the luminescence quantum yield and MLCT lifetime of a chromium(0) isocyanide complex by nearly two orders of magnitude. The enlarged pi-conjugation system in the ligand leads to a strongly delocalized MLCT state, reducing nonradiative relaxation despite a redshift of the emission wavelength. Luminescence properties of the complex exhibit a unique solvent polarity-dependent behavior, indicating two competing mechanisms for MLCT deactivation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Srijon Ghosh, Bikash Jana, Arnab Ghosh, Dirk M. Guldi, Amitava Patra
Summary: This study controlled the aggregation of 2,2':5',2 '':5'',2-quaterthiophene (QTH) and found that the addition of water in aggregates can control Intersystem Crossing (ISC) rates, affecting the formation of triplet excited states. Excitonic coupling mainly occurred between closely packed QTHs in aggregates formed with high water concentrations, resulting in unique emission and relaxation dynamics compared to QTH solutions with low water content.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Victor Manuel Freixas, Sergei Tretiak, Sebastian Fernandez-Alberti
Summary: Progress in organic synthesis allows the exploration of diverse molecules with new structural topologies. The recently synthesized infinitene is a helically twisted figure-eight molecule with unique optoelectronic properties suitable for applications in nanoelectronics and photonics. However, the photophysical properties of infinitene have not been investigated.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Yiwen Wang, Zehua Chen, Yang Yang
Summary: Modeling and interpreting vibrational spectra are important for studying reaction dynamics. This study presents a new method using excited state constrained minimized energy surfaces (CMESs) to describe vibrational excited state absorptions. Results from various model systems show that this method provides good estimations of transition frequencies for vibrational excited state absorptions, surpassing conventional harmonic approximations using potential energy surfaces.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
G. George, O. A. Stasyuk, A. A. Voityuk, A. J. Stasyuk, M. Sola
Summary: Pi-conjugated organic molecules have a wide range of exciting applications in batteries, solar cells, and light-emitting diodes. Among these, antiaromatic compounds are of particular interest due to their smaller energy gap, which facilitates charge transfer. This study explores the ground and excited-state properties of two nitrogen-doped nanohoops and their complexes with C-60 fullerene, showing different behavior depending on aromaticity. The results suggest that antiaromatic compounds have a longer charge transfer state lifetime compared to aromatic compounds.
Article
Chemistry, Physical
Li Zhao, Xuehui Geng, Guoxia Han, Yahui Guo, Runze Liu, Junsheng Chen
Summary: This study investigates the excited state decay mechanism of cytidine in both gas phase and aqueous solution using high-level electronic structure calculations and non-adiabatic dynamic simulations. It is found that cytidine undergoes barrierless decay driven by ring-puckering motion and relaxation channel with a small energy barrier driven by elongation motion of C=O bond. The presence of water molecules significantly reduces the energy barrier, suggesting that the long-lived decay channel in aqueous solution is likely attributed to the cytidine-water intermolecular hydrogen/proton transfer process. These findings contribute to a better understanding of the photostability of DNAs and RNAs and resolve the debate on the cytidine excited-state decay mechanism.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Boyi Zhou, Dongzheng Yang, Daiqian Xie
Summary: This work calculates the rate coefficients of vibration-vibration energy transfer processes between HF and D-2 and finds that they generally follow the energy gap law. The results are in good agreement with experimental values reported previously.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Optics
Celalettin Demir, Yusuf Yakar, Bekir Cakir, Ayhan Ozmen
Summary: This study investigates the electronic structure of neutral He and Li atoms confined in an impenetrable spherical cavity. The results show that impurity charge and spatial confinement have a significant impact on the energy levels and virial coefficients of the system.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Physical
Davide Accomasso, Serra Arslancan, Lorenzo Cupellini, Giovanni Granucci, Benedetta Mennucci
Summary: Carotenoids, as natural pigments, play multiple important roles in photosynthesis, and their structure and photophysical properties play a key role in their functions.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Sebastian B. Vittardi, Rajani Thapa Magar, Briana R. Schrage, Christopher J. Ziegler, Elena Jakubikova, Jeffrey J. Rack
Summary: Transient absorption data of [Fe-II(tpy)(CN)(3)](-) reveals spectroscopic signatures indicative of (MLCT)-M-3 with a similar to 10 ps kinetic component. These findings are supported by DFT and TD-DFT calculations, which demonstrate the responsiveness of excited state ordering to the number of cyanide ligands on the complex.
CHEMICAL COMMUNICATIONS
(2021)
Article
Chemistry, Organic
Gemma M. Rodriguez-Muniz, Miguel Gomez-Mendoza, Paula Miro, Pilar Garcia-Orduna, German Sastre, Miguel A. Miranda, M. Luisa Marin
Summary: This study provides fundamental insight into the role of topology and excited state multiplicity in governing the balance between photosensitized thymine-thymine formation and repair.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Computer Science, Interdisciplinary Applications
Jie Qiao, Quanlin Jie
Summary: In this study, CDMET theory is utilized to calculate excited states of quantum spin systems, with consideration of symmetry to reduce degeneracy. Results show nondegenerate ground states in ordered phase and degenerate ground states with energy gap in disordered phase, supporting Lieb-Schultz-Mattis theorem. Additionally, interesting behaviors of excited states are observed under different symmetries, coupling coefficients, and target energies.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Svetlana Shostak, Woojin Park, Juwon Oh, Jinseok Kim, Seunghoon Lee, Hyeongwoo Nam, Michael Filatov, Dongho Kim, Cheol Ho Choi
Summary: The excited-state aromatization dynamics in the photochemical ring opening of DHA was investigated using nonadiabatic molecular dynamics simulations and the mixed-reference spin-flip (MRSF)-TDDFT method. It was found that the ring opening occurs in the excited state through a series of steps with increasing aromaticity. The competition between Baird and anti-Baird channels suggests that the quantum yield of the photochemical products can be controlled by tipping their balance.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Mathematics
Xu Yuan
Summary: This article investigates the focusing 4D cubic wave equation and proves the existence of multi-solitary waves under specific excited states. The waves are generated by Lorentz transform with different but collinear speeds. The study analyzes the strong interactions between solutions in the 4D case and provides techniques to overcome the difficulties.
JOURNAL OF FUNCTIONAL ANALYSIS
(2022)
