Review
Chemistry, Multidisciplinary
Julia Westermayr, Philipp Marquetand
Summary: This review focuses on how machine learning is used to speed up excited-state simulations and advance the research field. Applications of machine learning for excited states include excited-state dynamics simulations, static calculations of absorption spectra, and others.
Article
Chemistry, Physical
Wenpeng Yuan, Dongyuan Yang, Baihui Feng, Yanjun Min, Zhichao Chen, Shengrui Yu, Guorong Wu, Xueming Yang
Summary: The excited-state decay dynamics of 2-ethylpyrrole following UV excitation in different wavelength ranges were investigated, showing different lifetimes and characteristics for various excited states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Chemistry, Multidisciplinary
Susanta Mahapatra
Summary: Understanding the structure and dynamics of electronic excited states in molecular systems is essential for various processes, with the coupling of electronic and nuclear motion being a common feature. Pseudo-JT and pseudo-RT coupling can occur in systems with high point group symmetry and orbital degeneracy, requiring the use of quantum chemistry and quantum dynamics methods for study and analysis.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Chemistry, Physical
Ryan J. MacDonell, Serguei Patchkovskii, Michael S. Schuurman
Summary: Partial atomic charges are a useful concept for understanding molecular properties and chemical reaction mechanisms. This study demonstrates the performance of established partial atomic charge methods in interatomic, intermolecular, and interbond electron transfer in electronically excited states.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Engineering, Chemical
L. D. Pietanza, G. Colonna, M. Capitelli
Summary: This study investigates the role of electronically excited states of CO2 and CO in the kinetics of CO2 cold non-equilibrium plasma discharges. A state-to-state OD kinetic model is used to simultaneously solve the electron Boltzmann equation and master equations describing the excited state kinetics and plasma composition. A new CO2 dissociation model based on electron impact excitation cross sections is tested and compared with existing databases. The kinetics of the CO(a(3)Pi) excited state is refined and its contribution to CO2 dissociation is examined.
PLASMA CHEMISTRY AND PLASMA PROCESSING
(2023)
Article
Chemistry, Physical
Thomas C. Devore, He Wang, Chris B. Winstead, James L. Gole, Yiqin Hu, David A. Dixon
Summary: The near ultraviolet transition of Mg2F, formed by the reaction between magnesium clusters and fluorine atoms, has been observed. The transition mainly occurs between orbitals on the magnesium dimer ion. The molecular structure of the ground state and excited state of Mg2F has been determined through experimental and computational methods.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Spectroscopy
P. A. S. Randi, D. F. Pastega, M. H. F. Bettega, N. C. Jones, S. V. Hoffmann, S. Eden, A. Souza Barbosa, P. Limao-Vieira
Summary: Absolute cross-section values of gas-phase formic acid in the VUV range have been measured and analyzed, revealing previously unreported vibronic features and active vibrational modes. The photoabsorption measurements also provide information on the photolysis lifetime of formic acid at different altitudes. The combination of experimental and theoretical methods allows for a comprehensive understanding of the electronic transitions and potential energy curves.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Optics
Dai Ikeda, Kenta Mizuse, Yasuhiro Ohshima
Summary: The hyperfine depolarization dynamics of electronically excited NO molecules were visualized using pump-probe ion-imaging measurements. The spatiotemporal propagation of the angular distribution of the excited molecules was tracked, and a model was developed to reproduce the experimental results.
Article
Chemistry, Multidisciplinary
Michael Franz, Frank Neese, Sabine Richert
Summary: This study presents a computational method to determine the excited state exchange couplings in three-electron-three-centre systems. The method is applied to molecules composed of a perylene chromophore and various stable radicals to calculate the exchange interaction between the chromophore and radical. In addition, a method to extract individual exchange interactions and analyze their contributions to the overall exchange interaction is proposed, providing valuable insights for future design optimization.
Article
Chemistry, Physical
Tobias Reiker, Zitong Liu, Carsten Winter, Nils Fabian Kleimeier, Deqing Zhang, Helmut Zacharias
Summary: Conjugated polymers based on DPP, combined with different donors, were studied for electronically excited state lifetimes and charge transport properties using time-resolved spectroscopy. After annealing, the ultrafast decay of electrons extended, possibly connected with improved charge transport in the film.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Ziyong Chen, Vivian Wing-Wah Yam
Summary: We propose a general machine learning framework for probing electronic state properties using the novel quantum descriptor MolOrbImage. Each pixel of MolOrbImage records the quantum information generated by integrating physical operators with pairs of molecular orbital (MO) states. Inspired by the success of deep convolutional neural networks (NNs) in computer vision, we implement a convolutional-layer-dominated MO-NN model. Using MolOrbImages of orbital energy and electron repulsion integral, the MO-NN model achieves promising prediction accuracies for transition energies to low-lying singlet (MAE < 0.16 eV) and triplet (MAE < 0.14 eV) states against the ADC(2)/cc-pVTZ reference. An apparent improvement in predicting oscillator strength, which was previously challenging, is demonstrated. Moreover, the transferability test indicates remarkable extrapolation capacity of the MO-NN model for out of data set systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Letter
Chemistry, Physical
Ziyong Chen, Vivian Wing-Wah Yam
Summary: We propose a general machine learning framework, MolOrbImage, for probing electronic state properties. Inspired by deep convolutional neural networks, we implement a MO-NN model dominated by convolutional layers. The MO-NN model achieves promising prediction accuracies for transition energies to low-lying singlet and triplet states, as well as an improvement in predicting oscillator strength. Furthermore, the transferability test demonstrates the remarkable extrapolation capacity of the MO-NN model to describe out of data set systems.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Taylor J. J. Santaloci, Ryan C. C. Fortenberry
Summary: Deprotonated azabenzene anions require dipole moments in their corresponding neutral radicals of more than 3.5 D in order to exhibit dipole-bound excited states (DBXSs). This is notably larger than the typical 2.0-2.5 D associated with such behavior. Similar computational analysis on deprotonated purine derivatives also conducted herein only requires the more traditional 2.5 D dipole moment, implying that the single six-membered azabenzene rings have additional factors at play in binding diffuse electrons.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Multidisciplinary
Junyu He, Junyu Lin, Romain Vexiau, Nadia Bouloufa-Maafa, Olivier Dulieu, Dajun Wang
Summary: The study investigates the lowest ro-vibrational level of the b (3)pi state using high resolution laser spectroscopy with an ultracold sample of (NaRb)-Na-23-Rb-87 molecules. Direct measurement of transition strength and determination of total excited-state spontaneous emission rate are conducted, revealing the dominant role of leakage to the continuum of the a (3)sigma(+) state in the total transition linewidth. Based on these findings, the feasibility of creating optical trapping potentials for maximizing rotational coherence with laser light tuned close to the transition is demonstrated.
NEW JOURNAL OF PHYSICS
(2021)
Article
Optics
Liam H. Scarlett, Jeremy S. Savage, Dmitry Fursa, Igor Bray, Mark C. Zammit, Barry Schneider
Summary: The adiabatic-nuclei molecular convergent close-coupling method was used to calculate electron scattering on different states of H-2. Good agreement was found with recent theoretical results for most transitions, except for dipole-allowed transitions. Sources of disagreement were attributed to unconverged partial-wave expansion and the use of fixed-nuclei approximation in the R-matrix calculations.
Article
Physics, Multidisciplinary
F. M. Gambetta, W. Li, F. Schmidt-Kaler, I Lesanovsky
PHYSICAL REVIEW LETTERS
(2020)
Article
Physics, Multidisciplinary
Ryan Jones, Giuseppe Buonaiuto, Ben Lang, Igor Lesanovsky, Beatriz Olmos
PHYSICAL REVIEW LETTERS
(2020)
Article
Multidisciplinary Sciences
Chi Zhang, Fabian Pokorny, Weibin Li, Gerard Higgins, Andreas Poschl, Igor Lesanovsky, Markus Hennrich
Article
Physics, Multidisciplinary
Filippo M. Gambetta, Chi Zhang, Markus Hennrich, Igor Lesanovsky, Weibin Li
PHYSICAL REVIEW LETTERS
(2020)
Article
Optics
G. Buonaiuto, I Lesanovsky, B. Olmos
Summary: In this theoretical investigation, we studied the feedback control of a laser-driven one-dimensional atomic chain interfaced with a nanofiber. By measuring guided light through photon counting or homodyne detection, the system's statistics can be controlled. The feedback scheme allows enhancement of photon counting rate and fluctuations, and alteration of the many-body state of the atom chain, providing insights on dynamics in light-matter networks with experimental setups.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS
(2021)
Article
Optics
B. Olmos, C. Liedl, I Lesanovsky, P. Schneeweiss
Summary: The research investigates light scattering from an array of atoms into the guided modes of a waveguide, finding an enhanced scattering phenomenon and a modified Bragg condition. Different parameter regimes are identified for the scattering rate dependence on the atom number, and the findings are shown to be independent of the asymmetry of the atom-light coupling.
Article
Physics, Multidisciplinary
M. R. Jessop, W. Li, A. D. Armour
PHYSICAL REVIEW RESEARCH
(2020)
Article
Optics
Chen-Yue Guo, L-L Yan, Shou Zhang, Shi-Lei Su, Weibin Li
Article
Optics
Zeyun Shi, Weibin Li, Guoxiang Huang
Article
Optics
Gary McCormack, Rejish Nath, Weibin Li
Article
Optics
Ankita Niranjan, Weibin Li, Rejish Nath
Article
Optics
Andreas Kouzelis, Katarzyna Macieszczak, Jiri Minar, Igor Lesanovsky
Article
Physics, Multidisciplinary
Eliana Fiorelli, Pietro Rotondo, Federico Carollo, Matteo Marcuzzi, Igor Lesanovsky
PHYSICAL REVIEW RESEARCH
(2020)
Article
Optics
Yijia Zhou, Igor Lesanovsky, Thomas Fernholz, Weibin Li
