Article
Chemistry, Physical
Yakov Braver, Leonas Valkunas, Andrius Gelzinis
Summary: Absorption and fluorescence spectroscopy techniques provide valuable information on molecular systems, but simulations remain challenging. In this study, a quantum-classical theory is used for accurate calculations, with the FBTS outperforming PBME-nH for absorption and a hybrid method, PBME-nH Jeff, being the best choice for fluorescence calculations. These methods show promise for simulating absorption and fluorescence spectra of real molecular systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Yakov Braver, Leonas Valkunas, Andrius Gelzinis
Summary: In this work, a theoretical framework for calculations of Stark absorption and Stark fluorescence spectra based on quantum-classical theory is proposed. The methods show accurate results for a wide range of systems, including those containing charge-transfer states. The presence of states with large static dipole moments can cause significant changes in the total fluorescence yield of a system in the presence of an external electric field, an effect correctly captured by the quantum-classical methods.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Particles & Fields
Salvatore Capozziello, Vittorio De Falco, Carmen Ferrara
Summary: We discuss equivalent representations of gravity in the framework of metric-affine geometries and highlight the basic concepts behind these theories. Various approaches to gravitational theories are explored, including General Relativity, Teleparallel Equivalent of General Relativity, and Symmetric Teleparallel Equivalent of General Relativity. These theories are dynamically equivalent and can be demonstrated using different standards such as the variational method, field equations, and solutions. It is shown that the teleparallel approaches provide a different perspective on the fundamental principles of General Relativity.
EUROPEAN PHYSICAL JOURNAL C
(2022)
Article
Chemistry, Physical
Vladimir I. Novoderezhkin
Summary: We compared the excitation dynamics in bacterial B850 antenna using different models and found that the modified Redfield method can reproduce the relaxation dynamics from higher exciton levels, but fails to explain the migration of quasi-equilibrated excitation over the B850 ring. Neglecting population-to-coherence transfers leads to unrealistic fast delocalization, while the standard Redfield method provides a better understanding of this migration, although it may be affected by artifacts from its one-phonon character.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Optics
Anton Trushechkin
Summary: In this paper, we investigate the ultrastrong system-bath coupling regime and the strong-decoherence regime in the framework of the theory of open quantum systems. By deriving quantum master equations, we find that strong decoherence is complemented by slow relaxation processes in these regimes.
Article
Chemistry, Physical
Joachim Seibt, Oliver Kuehn
Summary: This article describes the application of polaron transformation technique in the framework of Hierarchical Equations of Motion for treatment of open quantum systems, expanding on the concept of excited state potential energy surface and the influence of polaron on vibrational equilibration and excited state evolution under different circumstances.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Kai Zhong, Hoang Long Nguyen, Thanh Nhut Do, Howe-Siang Tan, Jasper Knoester, Thomas L. C. Jansen
Summary: This paper presents a new time-domain method for calculating energy transfer in photosynthetic antenna complexes based on the combination of multichromophoric Forster resonance energy transfer theory and the Numerical Integration of the Schrodinger Equation method. The method accurately describes the energy transfer rate for biologically relevant multichromophoric systems similar to the LH2 complex. This method has computational tractability and may have potential applications in calculating transfer in artificial systems. Overall, it receives a score of 8 out of 10.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Haoyang Li, Simin Cao, Sanjun Zhang, Jinquan Chen, Jianhua Xu, Jay R. Knutson
Summary: Ultrafast Forster Resonance Energy Transfer (FRET) between tyrosine (Tyr) and tryptophan (Trp) residues in monellin protein was investigated using picosecond and femtosecond time-resolved fluorescence spectroscopy. The energy transfer between Tyr and Trp in monellin was observed at certain excitation wavelengths, causing changes in emission spectra and indicating excited state reactions. This FRET signature may overlap with conventional patterns in heterogeneous systems, resulting in mixed spectra showing both positive and negative sides.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Haoyang Li, Guanyu Jiang, Menghui Jia, Simin Cao, Sanjun Zhang, Jinquan Chen, Haitao Sun, Jianhua Xu, Jay R. Knutson
Summary: The ultrafast Forster resonance energy transfer (FRET) between tyrosine and tryptophan in model peptides has been investigated using a femtosecond up-conversion spectrophotofluorometer. The study reveals the mechanism and rates of this energy transfer process and provides suggestions for protein ultrafast dynamics studies and complex FRET problems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
Daniel Elander, Ali Fatemiabhari, Maurizio Piai
Summary: We study a holographic description in this paper which explains the spontaneous breaking of an approximate SO(5) global symmetry to its SO(4) subgroup in a field theory. By analyzing the spectrum of small fluctuations of the bulk fields, we find some important results, including the heavy mass of pseudo-Nambu-Goldstone bosons(PNGBs) and the existence of a specific region in parameter space when the dimension of the field theory operator causing SO(5) breaking is close to half the space-time dimensionality. These findings are significant for model building in the context of composite Higgs.
Article
Chemistry, Physical
Erling Thyrhaug, Marco Schroeter, Egle Bukarte, Oliver Kuehn, Richard Cogdell, Juergen Hauer, Donatas Zigmantas
Summary: The purple bacteria light-harvesting protein complexes have been popular models for energy transport, but questions remain regarding excitonic states and photo-induced dynamics. A study using two-dimensional electronic spectroscopy on Rhodopseudomonas acidophila's light-harvesting complex 2 found rapid energy relaxation at cryogenic temperatures, but limited exciton mobility at certain excitation energies, suggesting potential local trapping effects especially in cryogenic conditions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Haoyu Jing, Nikki Cecil M. Magdaong, James R. Diers, Christine Kirmaier, David F. Bocian, Dewey Holten, Jonathan S. Lindsey
Summary: Researchers have investigated energy transfer processes similar to those in photosynthetic systems by preparing synthetic bacteriochlorin-bacteriochlorin dyads. The use of a phenylethyne linker resulted in differential shifts in excited-state energies and efficient energy transfer. This study provides valuable insights for artificial photosynthesis and other processes requiring ultrafast energy transfer.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
JunWoo Kim, Tu C. Nguyen-Phan, Alastair T. Gardiner, Tai Hyun Yoon, Richard J. Cogdell, Minhaeng Cho, Gregory D. Scholes
Summary: In this study, the exciton relaxation in a light-harvesting II complex was investigated using polarization-dependent two-dimensional electronic spectroscopy. The results identified the vibrational modes involved in the exciton relaxation process.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Yifan Lai, Eitan Geva
Summary: Quantum master equations provide a general framework for describing electronic dynamics in molecular systems. Off-diagonal QMEs describe electronic dynamics based on second-order perturbation theory, treating off-diagonal coupling terms as small perturbations. Obtaining Schrodinger picture electronic coherences from OD-QMEs is challenging, but crucial for calculating absorption spectra.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
Iason Timogiannis, Georgios Lukes-Gerakopoulos, Theocharis A. Apostolatos
Summary: This study examines the effects of changes in the centroid of a spinning test body on the frequencies of circular equatorial orbits in curved spacetime. By numerically investigating the convergence between different spin supplementary conditions, the study finds that there is a convergence in the power series of the frequencies, but it is limited due to the omission of higher multipoles in the spinning body approximation.
Article
Biophysics
Andrew Gall, Cristian Ilioaia, Tjaart P. J. Kruger, Vladimir I. Novoderezhkin, Bruno Robert, Rienk van Grondelle
BIOPHYSICAL JOURNAL
(2015)
Article
Biochemistry & Molecular Biology
Nicoletta Liguori, Vladimir Novoderezhkin, Laura M. Roy, Rienk van Grondelle, Roberta Croce
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2016)
Article
Chemistry, Physical
Pavel Maly, Oscar J. G. Somsen, Vladimir I. Novoderezhkin, Tomas Mancal, Rienk van Grondelle
Article
Chemistry, Physical
Vladimir I. Novoderezhkin, Roberta Croce, Md. Wahadoszamen, Iryna Polukhina, Elisabet Romero, Rienk van Grondelle
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Optics
Vladimir I. Novoderezhkin, Rienk van Grondelle
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2017)
Review
Multidisciplinary Sciences
Elisabet Romero, Vladimir I. Novoderezhkin, Rienk van Grondelle
Article
Chemistry, Physical
Charusheela Ramanan, Marco Ferretti, Henny van Roon, Vladimir I. Novoderezhkin, Rienk van Grondelle
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Vladimir I. Novoderezhkin, Elisabet Romero, Javier Prior, Rienk van Grondelle
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2017)
Article
Biochemistry & Molecular Biology
Vladimir I. Novoderezhkin, Roberta Croce, Rienk van Grondelle
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2018)
Article
Chemistry, Physical
Fei Ma, Elisabet Romero, Michael R. Jones, Vladimir I. Novoderezhkin, Rienk van Grondelle
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2018)
Article
Multidisciplinary Sciences
Marco Ferretti, Ruud Hendrikx, Elisabet Romero, June Southall, Richard J. Cogdell, Vladimir I. Novoderezhkin, Gregory D. Scholes, Rienk van Grondelle
SCIENTIFIC REPORTS
(2016)
Article
Multidisciplinary Sciences
Elisabet Romero, Javier Prior, Alex W. Chin, Sarah E. Morgan, Vladimir I. Novoderezhkin, Martin B. Plenio, Rienk van Grondelle
SCIENTIFIC REPORTS
(2017)
Article
Multidisciplinary Sciences
Fei Ma, Elisabet Romero, Michael R. Jones, Vladimir Novoderezhkin, Rienk van Grondelle
NATURE COMMUNICATIONS
(2019)
Article
Chemistry, Physical
Pavel Maly, Vladimir Novoderezhkin, Rienk van Grondelle, Tomas Mancal
Meeting Abstract
Chemistry, Multidisciplinary
Rienk van Grondelle, Vladimir Novoderezhkin, Elisabet Romero, Pavel Maly
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)