Article
Chemistry, Multidisciplinary
Xiang-Yang Liu, Teng-Shuo Zhang, Qiu Fang, Wei-Hai Fang, Leticia Gonzalez, Ganglong Cui
Summary: Phytochrome proteins play a crucial role in regulating the life cycles of plants and microorganisms as light receptors. Differences in the early photoisomerization mechanisms of PCB in cyanobacterial phytochrome Cph1 and cyanobacteriochrome AnPixJ are rationalized through multiscale calculations, influenced by distinct hydrogen bond networks with the protein environment. The slower excited-state relaxation in AnPixJ, compared to Cph1, is attributed to specific interactions and can be achieved through efficient internal conversion upon protonating the carboxylic group interacting with PCB.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Juan Soto, Daniel Pelaez, Juan C. Otero
Summary: The photodissociation of nitrosobenzene (PhNO) induced by a 255 nm photolytic wavelength was studied, revealing a triplet route for dissociation involving a complex cascade of nonadiabatic electronic transitions and an internal conversion process. The experimentally observed velocity pattern of the NO fragment serves as a signature of such conical intersection.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
R. Wang, J. Sous, M. Aghigh, K. L. Marroquin, K. M. Grant, F. B. V. Martins, J. S. Keller, E. R. Grant
Summary: Out-of-equilibrium, strong correlation in a many-body system can trigger emergent properties that act to constrain the natural dissipation of energy and matter. This study focuses on the initial stages of avalanche and quench in a state-selected Rydberg gas to characterize intermolecular interaction dynamics using mm-wave spectroscopy.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Don Danilov, Andrew J. Jenkins, Michael J. Bearpark, Graham A. Worth, Michael A. Robb
Summary: We have theoretically studied the intersystem crossing (ISC) in acrolein and ketene using the Ehrenfest method, which can describe a superposition of singlet and triplet states. Our simulations reveal a new mechanistic effect of ISC, where a superposition of singlets and triplets leads to nonadiabatic dynamics characteristic of that superposition rather than the separate state potential energy surfaces. This effect is particularly significant in ketene, where mixing of singlet and triplet states occurs near a singlet/singlet conical intersection while the spin-orbit coupling (SOC) remains small. In both cases, this effect involves multiple recrossings of the singlet/triplet state crossing seam, consistent with the textbook treatment of ISC.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Rudraditya Sarkar, Pierre-Francois Loos, Martial Boggio-Pasqua, Denis Jacquemin
Summary: This study compares the performance of multiconfigurational methods such as CASPT2 and NEVPT2 in calculating excited state energies, and finds that CASPT2 and NEVPT2 with IPEA shift provide relatively reliable results. The findings are generally applicable to different subgroups of transitions.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Adrian L. Dempwolff, Manuel Hodecker, Andreas Dreuw
Summary: The performance of several methods for calculating vertical ionization potentials or electron-detachment energies based on unitary coupled-cluster theory and algebraic-diagrammatic construction scheme is evaluated. Based on statistical evaluation of electron-detached states of 41 molecules, IP-ADC(2) and IP-UCC2 methods showed modest accuracies while IP-ADC(3) and IP-UCC3 methods were more accurate. The use of Dyson expansion method improved the performance of the IP-ADC(3) method.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Qianying Hu, Zhen Zhan, Huiying Cui, Yalei Zhang, Feng Jin, Xuan Zhao, Mingjie Zhang, Zhichuan Wang, Qingming Zhang, Kenji Watanabe, Takashi Taniguchi, Xuewei Cao, Wu-Ming Liu, Fengcheng Wu, Shengjun Yuan, Yang Xu
Summary: Researchers demonstrate the spatial confinement and manipulation of Rydberg moire excitons through two-dimensional moire superlattices, indicating their potential for quantum technologies.
Article
Chemistry, Physical
Fausto Cargnoni
Summary: We investigated the electronic structure of the C-He complex, studying both the ground and excited states. The interaction potentials were computed using the MultiReference Configurations-Interaction level of theory, and our results compared well with existing data for the ground state. We also determined rovibrational bound states and transition dipole moments, providing a comprehensive understanding of the interaction between excited carbon atoms and helium, which has implications in astrophysics and terrestrial experiments.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Physics, Multidisciplinary
Valentin Walther, Anders S. Sorensen
Summary: In this research, it was discovered that semiconductor Rydberg excitons, which are weakly coupled to free-space light mode, can produce strongly antibunched fields, known as quantum light. This effect is driven by a micron-scale excitation blockade between Rydberg excitons that induces pair-wise polariton scattering events. Photons incident on an exciton resonance are scattered into blue- and red-detuned pairs, which are relatively protected from absorption and dominate the transmitted light. The results show that this effect persists even in the presence of additional phonon coupling, strong nonradiative decay, and across a wide range of experimental parameters. Our findings pave the way for studying quantum statistics from weakly coupled semiconductor excitons.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Multidisciplinary
J. T. Wilson, S. Saskin, Y. Meng, S. Ma, R. Dilip, A. P. Burgers, J. D. Thompson
Summary: This study demonstrates that Rydberg states of ytterbium atoms can be trapped using a red-detuned optical tweezer, resulting in stable trapped Rydberg atom lifetimes exceeding 100 microseconds. The research also shows no evidence of auto- or photoionization from the trap light for these states. The coherence time between two Rydberg levels is measured to be 59 microseconds, exceeding the lifetime of untrapped Rydberg atoms under the same conditions.
PHYSICAL REVIEW LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Yoonsu Park, Scott P. Semproni, Hongyu Zhong, Paul J. Chirik
Summary: A new four-coordinate cobalt-imido complex was synthesized, exhibiting unique magnetic and thermal properties. This research provides insights into the stability and selectivity of the product through transition state analysis and DFT calculations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Kerstin Andersson
Summary: The aim of this study is to calculate precise values of molecular properties of tetracyanoquinodimethane (TCNQ) and anions using complete active space self-consistent field and complete active space second-order perturbation theory methods. The accuracy of the calculations has been evaluated using various basis sets and active spaces. The calculated properties have been confirmed by experimental data in many cases, such as the ionization potential and electron affinity of TCNQ, as well as the transition energies to excited singlet states and electron attachment energies of TCNQ.
THEORETICAL CHEMISTRY ACCOUNTS
(2023)
Article
Physics, Multidisciplinary
Michael Peper, Johannes Deiglmayr
Summary: In this study, homonuclear Cs-2, K-2, and heteronuclear CsK long-range Rydberg molecules were formed in a dual-species magneto-optical trap for K-39 and Cs-133 by one-photon UV photoassociation. The different ground-state-density dependence of homo- and heteronuclear photoassociation rates and the detection of stable molecular ions provided clarification. Bound-bound millimeter-wave spectroscopy of long-range Rydberg molecules was utilized to access molecular states not accessible by one-photon photoassociation, serving as a benchmark for the development of theoretical models.
PHYSICAL REVIEW LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Alexey V. Eroshin, Andrey I. Koptyaev, Arseniy A. Otlyotov, Yury Minenkov, Yuriy A. Zhabanov
Summary: The geometry and electronic structures of iron(II) complexes with porphyrin (FeP) and tetrabenzoporphyrin (FeTBP) in ground and low-lying excited electronic states were determined. The ground and low-lying, high-spin electronic states correspond to planar structures of FeP and FeTBP with D-4h symmetry. The UV-Vis spectra of FeP and FeTBP show intense absorption bands in the Soret near-UV region.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Materials Science, Multidisciplinary
A. Singh, H. Y. Huang, Christopher Lane, J. H. Li, J. Okamoto, S. Komiya, Robert S. Markiewicz, Arun Bansil, T. K. Lee, A. Fujimori, C. T. Chen, D. J. Huang
Summary: The layered crystal structures of cuprates exhibit unique charge excitations different from three-dimensional metals. Acoustic plasmons have been observed in electron-doped cuprates, but their existence in hole-doped cuprates is still debated. In this study, resonant inelastic x-ray scattering measurements and calculations were conducted to investigate the charge excitations of hole-doped cuprate La2−xSrxCuO4. The results provide evidence for the acoustic plasmons of Zhang-Rice singlet and suggest that the metallic behavior is attributed to the movement of Zhang-Rice singlet rather than simple hopping of oxygen holes.
Article
Multidisciplinary Sciences
Clemens Woywod, Franz X. Gruber, Richard A. Engh, Tor Fla
Article
Mathematics, Applied
Tor Fla, Florian Rupp, Clemens Woywod
MATHEMATICAL METHODS IN THE APPLIED SCIENCES
(2015)
Article
Chemistry, Physical
Clemens Woywod, Andras Csehi, Gabor J. Halasz, Kenneth Ruud, Agnes Vibok
Article
Chemistry, Physical
Toru Shiozaki, Clemens Woywod, Hans-Joachim Werner
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2013)
Article
Physics, Multidisciplinary
Andras Csehi, Clemens Woywod, Gabor J. Halasz, Agnes Vibok
CENTRAL EUROPEAN JOURNAL OF PHYSICS
(2013)
Article
Chemistry, Physical
Andreas Motzke, Zhenggang Lan, Clemens Woywod, Wolfgang Domcke
Article
Chemistry, Physical
Jingrui Li, Clemens Woywod, Valerie Vallet, Christoph Meier
JOURNAL OF CHEMICAL PHYSICS
(2006)
Article
Chemistry, Physical
S Mahapatra, V Vallet, C Woywod, H Köppel, W Domcke
JOURNAL OF CHEMICAL PHYSICS
(2005)
Article
Chemistry, Physical
C Woywod
Article
Chemistry, Physical
S Mahapatra, V Vallet, C Woywod, H Köppel, W Domcke
Article
Chemistry, Physical
JR Li, C Woywod
CHEMICAL PHYSICS LETTERS
(2003)
Article
Chemistry, Physical
C Woywod, S Scharfe, R Krawczyk, W Domcke, H Köppel
JOURNAL OF CHEMICAL PHYSICS
(2003)
Article
Chemistry, Physical
C Woywod, JA Snyder, JH Frederick
JOURNAL OF PHYSICAL CHEMISTRY A
(2001)
Article
Chemistry, Physical
C Woywod, WC Livingood, JH Frederick
JOURNAL OF CHEMICAL PHYSICS
(2001)