Article
Physics, Multidisciplinary
Lukas Sponfeldner, Nadine Leisgang, Shivangi Shree, Ioannis Paradisanos, Kenji Watanabe, Takashi Taniguchi, Cedric Robert, Delphine Lagarde, Andrea Balocchi, Xavier Marie, Iann C. Gerber, Bernhard Urbaszek, Richard J. Warburton
Summary: The coupling of intralayer A and B excitons and interlayer excitons (IE) in a two-dimensional semiconductor, homobilayer MoS2, is studied. The optical susceptibility measurements reveal both the magnitude and phase of the coupling constants. The coupling mechanisms between IE-B and IE-A are interpreted as hole tunneling and electron-hole exchange, respectively. It is also found that even in a monolayer, the A and B excitons have mixed spin states. Moreover, a bright and highly tunable lowest-energy momentum-direct exciton is achieved under high electric fields.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Luhang Yang, Adrian Feiguin
Summary: In this study, the nature of excitations in an antiferromagnetic Heisenberg chain with staggered long range interactions was investigated using numerical methods and a multi-spinon approximation. It was found that the emergence of Neel order can be explained by the behavior of the spin dynamic structure factor. The chain undergoes true symmetry breaking and develops long range order, transitioning to a gapped ordered antiferromagnetic phase.
Article
Materials Science, Multidisciplinary
Hirokazu Taguchi, Yuta Murakami, Akihisa Koga, Joji Nasu
Summary: In this study, the impact of anisotropy on spin propagation in a quantum spin Kitaev model with zigzag edges was investigated. It was found that for small anisotropy, the spin propagation velocity matches the group velocity of itinerant Majorana fermions, while in a gapped system with large anisotropy, spin propagation is strongly suppressed. The study also addressed spin transport in junction systems described by Kitaev models with different anisotropies.
Article
Chemistry, Physical
Alice Cuzzocrea, Saverio Moroni, Anthony Scemama, Claudia Filippi
Summary: This study revisits the lowest vertical excitations of cyanine dyes and improves on previous results using quantum Monte Carlo. The researchers used a protocol for constructing accurate wave functions and obtained excitation energies in excellent agreement with high-level coupled cluster. They also demonstrated the viability of quantum Monte Carlo for longer chains and identified key factors for an accurate treatment of these challenging systems.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Arthur Voronin, Alexander Schug
Summary: Despite significant progress in experimental techniques, protein structure determination remains a challenging task. Computer simulations are often used to complement or interpret experimental data, with many methods providing highly accurate protein structure models. Research focuses on selecting representative members or ensembles from computationally generated structures.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Review
Biochemistry & Molecular Biology
T. Reid Alderson, Lewis E. Kay
Summary: The article demonstrates the importance of nuclear magnetic resonance (NMR) spectroscopy in studying the dynamic structures of biomolecules, including its wide range of applications in revealing biomolecular motions, functional dynamics in large molecular machines, transient conformations implicated in disease onset, and weak interactions involved in liquid-liquid phase separation.
Article
Chemistry, Physical
Vinicius Wilian D. Cruzeiro, Yuanheng Wang, Elisa Pieri, Edward G. Hohenstein, Todd J. Martinez
Summary: This article introduces how to set up the GPU-accelerated electronic structure program TeraChem as an electronic structure server, which can be easily accessed by third-party client programs. The client interface, called TeraChem protocol buffers (TCPB), has been designed for ease of use and compatibility with multiple programming languages. By incorporating the TCPB client into Amber for QM/MM simulations, significant time savings and speedup have been achieved compared to prior implementations. The practical application of TCPB is demonstrated through the computation of the free energy profile of a model chromophore.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Francesco Segatta, David M. Rogers, Naomi T. Dyer, Ellen E. Guest, Zhuo Li, Hainam Do, Artur Nenov, Marco Garavelli, Jonathan D. Hirst
Summary: A fully quantitative theory on the relationship between protein conformation and optical spectroscopy would enhance understanding of protein dynamics and folding in biophysical and simulation studies. Recent advances in calculating near-UV bands, achieved through consideration of the vibrational structure of aromatic side chains, have improved accuracy in these calculations.
Article
Chemistry, Physical
Sayan Maity, Pooja Sarngadharan, Vangelis Daskalakis, Ulrich Kleinekathoefer
Summary: This paper presents a new method for studying photosynthesis, focusing on the spectral densities of pigments in the CP29 complex of photosystem II. The role of pigments in the excitation energy transfer process is investigated, and the obtained spectral densities are compared with other light-harvesting complexes.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Y. Shen, J. Sears, G. Fabbris, J. Li, J. Pelliciari, I Jarrige, Xi He, I Bozovic, M. Mitrano, Junjie Zhang, J. F. Mitchell, A. S. Botana, V Bisogni, M. R. Norman, S. Johnston, M. P. M. Dean
Summary: The essential electronic properties of low valence nickelates have been debated, whether they have appreciable oxygen charge-transfer character or are in a distinct Mott-Hubbard regime. Using O K-edge resonant inelastic x-ray scattering (RIXS), this study resolved the question and found that the low valence nickelate possesses mixed charge-transfer-Mott-Hubbard character. Despite a similar Coulomb repulsion, the transition-metal-oxygen hopping is larger in the nickelate, leading to a significant superexchange interaction and hole occupation of ligand O orbitals.
Article
Biochemistry & Molecular Biology
Ryan W. Tibble, Anais Depaix, Joanna Kowalska, Jacek Jemielity, John D. Gross
Summary: The activity of Dcp1/Dcp2 in condensates is modulated by interactions promoting phase separation. Dcp1/Dcp2 phase separation stabilizes an inactive conformation in Dcp2 to inhibit decapping, while the activator Edc3 causes a conformational change in Dcp2 to stimulate decapping in condensates. Disruption of the inactive conformation dysregulates decapping in condensates, indicating that enzymatic activity in condensates is regulated across length scales.
NATURE CHEMICAL BIOLOGY
(2021)
Article
Multidisciplinary Sciences
Adam Bacsi, Balazs Dora
Summary: The Kibble-Zurek mechanism describes defect production during non-adiabatic passage through a critical point. In this study, we investigate a variant of this mechanism by ramping the environment temperature to a critical point. Our findings show that the defect density follows different scaling laws for thermal and quantum critical points, which result in reduced defect density compared to the conventional Kibble-Zurek mechanism.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Multidisciplinary
Neil T. Hunt
Summary: Time resolved infrared spectroscopy of biological molecules is essential for understanding structural dynamics, conformational changes, solvation, and intermolecular interactions. However, measuring biological processes across a wide range of timescales poses challenges due to limited probe lifetimes and technological hurdles. Recent advances in ultrafast time resolution techniques have brought us closer to real-time observation of biomolecular function, but also presented new challenges to overcome.
Article
Chemistry, Physical
Rosario Oliva, Roland Winter
Summary: Intrinsic thermodynamic fluctuations within biomolecules are crucial for their function, and flexibility is one of the strategies that evolution has developed to adapt to extreme environments. Pressure perturbation is an important tool for exploring the causes and effects of volume fluctuations in biomolecules, and studying their role in biomolecular interactions and reactions, as well as how they are affected by the properties of the solvent. This article discusses the role of pressure-axis experiments in revealing intrinsic structural fluctuations and high-energy conformational substates of proteins and other biomolecular systems, and how this information improves our understanding of biomolecular function, disease, biological evolution, and adaptation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Yiying Yan, Tadele T. Ergogo, Zhiguo Lu, Lipeng Chen, JunYan Luo, Yang Zhao
Summary: The study focuses on the vacuum Rabi splitting of a qubit ultrastrongly coupled to a cavity mode and a radiation reservoir, showing that the Lamb shift plays an essential role in modifying the coupling. As the cavity-qubit coupling increases, the emission spectrum undergoes changes with peaks narrowing and broadening until they have similar widths.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Sean McConnell, Ross H. McKenzie, Seth Olsen
JOURNAL OF CHEMICAL PHYSICS
(2015)
Article
Materials Science, Multidisciplinary
Nandan Pakhira, Ross H. McKenzie
Article
Materials Science, Multidisciplinary
Nandan Pakhira, Ross H. McKenzie
Article
Materials Science, Multidisciplinary
Peter Prelovsek, Jure Kokalj, Zala Lenarcic, Ross H. McKenzie
Article
Materials Science, Multidisciplinary
J. Kokalj, Ross H. McKenzie
Review
Chemistry, Multidisciplinary
Michele Ceriotti, Wei Fang, Peter G. Kusalik, Ross H. McKenzie, Angelos Michaelides, Miguel A. Morales, Thomas E. Markland
Article
Materials Science, Multidisciplinary
H. L. Nourse, Ross H. McKenzie, B. J. Powell
Summary: We study the single-orbital Hubbard model on the half-filled decorated honeycomb lattice and find a correlation driven metal-insulator transition to two different insulating ground states. One is a dimer valence bond solid Mott insulator and the other is a broken C3-symmetry antiferromagnet.
Article
Materials Science, Multidisciplinary
H. L. Nourse, Ross H. McKenzie, B. J. Powell
Summary: This study investigates the interplay of strong electron correlations and intratriangle spin exchange in the single-orbital Hubbard model on the decorated honeycomb lattice using rotationally invariant slave bosons. The results show that antiferromagnetic spin exchange can tune the material properties between a spin-1 Mott insulator, a metal, and a spin-0 Mott insulator. The magnetism is characterized in the regime where spin triplets dominate, with a spin-1 Slater insulator occurring with antiferromagnetic order between triangles in the small U limit. The magnetism in the spin-1 Mott insulator is described by a spin-1 Heisenberg model on a honeycomb lattice with a Neel ordered ground state.
Article
Materials Science, Multidisciplinary
H. L. Nourse, Ross H. McKenzie, B. J. Powell
Summary: This paper reports 10 ground states resulting from strong correlations in the single-orbital Hubbard model on the decorated honeycomb lattice, including a variety of insulators and metals. These states arise from structures within the unit cell, which are absent in simpler lattices. The authors argue that insulating phases are prevalent on decorated lattices, providing a platform to explore the physics in many materials and coordination polymers.
Article
Materials Science, Multidisciplinary
Alejandro Mezio, Ross H. McKenzie
Proceedings Paper
Physics, Atomic, Molecular & Chemical
Jeffrey R. Reimers, Laura K. McKemmish, Ross H. McKenzie, Noel S. Hush
VIBRONIC COUPLING AND ELECTRON-PHONON INTERACTIONS IN MOLECULES AND CRYSTALS
(2017)
Article
Materials Science, Multidisciplinary
Nagamalleswararao Dasari, N. S. Vidhyadhiraja, Mark Jarrell, Ross H. McKenzie
Article
Materials Science, Multidisciplinary
Alejandro Mezio, Ross H. McKenzie
Article
Chemistry, Physical
Bijyalaxmi Athokpam, Sai G. Ramesh, Ross H. McKenzie
Article
Materials Science, Multidisciplinary
Christian Platt, Weejee Cho, Ross H. McKenzie, Ronny Thomale, S. Raghu