Article
Chemistry, Physical
Zoltan Tajkov, Daniel Nagy, Konrad Kandrai, Janos Koltai, Laszlo Oroszlany, Peter Sule, Zsolt E. Horvath, Peter Vancso, Levente Tapaszto, Peter Nemes-Incze
Summary: By combining ab initio calculations and direct measurements, we have accurately identified the topological insulator-metal transition induced by strain in ZrTe5. Our model can describe the response to different strain patterns without fitting parameters, reproducing the mechanical deformation-dependent closing of the band gap. By calculating the topological phase diagram, we can design device architectures that exploit the topological switching characteristics of the system.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Zijin Ye, Aiyun Luo, Jia-Xin Yin, M. Zahid Hasan, Gang Xu
Summary: Based on first-principles calculations, this study discovered two types of CDW states in AV3Sb5 and demonstrated that the structural instability of CDW comes from the vibration mode of V atoms and the electron-phonon coupling. Furthermore, a significant 4x1 CDW phase with V-V dimer pattern was found in CsV3Sb5, providing crucial insights into the mechanism of 4x1 CDW and related phenomena.
Article
Chemistry, Inorganic & Nuclear
Yuu Kajiwara, Seiya Miyata, Hidetaka Nakai
Summary: The crystalline-state photochromism of a new organorhodium dinuclear complex was investigated through single-crystal X-ray diffraction experiments. An intriguing reversible conformational change of the n-methoxypropyl moiety was observed during a thermal back-reaction.
DALTON TRANSACTIONS
(2021)
Article
Physics, Multidisciplinary
Enze Zhang, Ying-Ming Xie, Yuqiang Fang, Jinglei Zhang, Xian Xu, Yi-Chao Zou, Pengliang Leng, Xue-Jian Gao, Yong Zhang, Linfeng Ai, Yuda Zhang, Zehao Jia, Shanshan Liu, Jingyi Yan, Wei Zhao, Sarah J. Haigh, Xufeng Kou, Jinshan Yang, Fuqiang Huang, K. T. Law, Faxian Xiu, Shaoming Dong
Summary: Researchers have discovered a new form of superconductivity in which strong spin-orbit coupling combines with topological band inversions to make the superconductor highly resistant to magnetic fields. This finding provides insights into the interplay between superconductivity, topology, and strong spin-orbit coupling.
Article
Chemistry, Multidisciplinary
Jia-Fang Wu, Sha-Sha Ke, Yong Guo, Huai-Wu Zhang, Hai-Feng Lu
Summary: In this study, the topological properties and strain effects of the non-centrosymmetric twisted-brick phase MoTe were systematically investigated. It was found that MoTe exhibit gapless nodal loop states without spin-orbit coupling, and split into 22 pairs of Weyl points with opposite chirality when the spin-orbit coupling is turned on. The Weyl semimetal phase of MoTe shows great robustness and tunable topological strength under uniaxial strain.
Article
Computer Science, Interdisciplinary Applications
Saurabh Shivpuje, Manish Kumawat, Abhijit Chatterjee
Summary: FT-TPMD is a new variation of the TPMD algorithm that allows for easier implementation of TPMD calculations and shows improvements in computational efficiency. It also has the capability for systematic detection of rare transition events, state classification, and rate constant calculation.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
Piotr Kabacinski, Pietro Marabotti, Daniele Fazzi, Vasilis Petropoulos, Andrea Iudica, Patrick Serafini, Giulio Cerullo, Carlo S. S. Casari, Margherita Zavelani-Rossi
Summary: Investigated the photophysics of one-dimensional linear nanostructures and revealed their excellent mechanical, thermal, and electronic properties. Studied the excited state relaxation processes using experimental and computational methods, providing important insights into photoinduced events in low-dimensional carbon-based materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Biochemistry & Molecular Biology
Domen Kampjut, Leonid A. Sazanov
Summary: In this review, the importance, structure, and mechanisms of complex I in respiratory processes are discussed. By comparing structural evidence and mutagenesis data from different species, the mechanisms of electron transfer and proton pumping are elucidated, and the structural basis of deactivation phenomenon in complex I is explained.
CURRENT OPINION IN STRUCTURAL BIOLOGY
(2022)
Article
Spectroscopy
Wen-Shuo Yuan, Dan Hong, Ying-Xi Luo, Xing-Han Li, Fu-Sheng Liu, Zheng-Tang Liu, Qi-Jun Liu
Summary: Currently, there is only one known crystal structure of LLM-105, and its phase transition point and phase diagram are still a topic of debate. Through crystal structure, Raman spectra, and vibrational properties calculations, we found that LLM-105 remains stable until compressed to 49 GPa, after which it may undergo two reversible phase transitions at pressure intervals of 49.0-49.1 GPa and 51.4-51.5 GPa, respectively. Additionally, by utilizing the quasi-harmonic approximation, we accurately described the redshift of Raman peaks during heating and the excitation ratio of Raman peaks in different wavenumber ranges.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Akshay Krishna Ammothum Kandy, Eddie Wadbro, Balint Aradi, Peter Broqvist, Jolla Kullgren
Summary: The CCS methodology uses quadratic programming to fit repulsive potentials, ensuring a unique and optimal two-body repulsive potential in a single shot, making the parametrization process robust with minimal human effort. The method allows users to tune the shape of the repulsive potential based on prior knowledge and has been further developed with new constraints to handle sparse data.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Multidisciplinary
Yuan-Yuan Tang, Jun-Chao Liu, Yu-Ling Zeng, Hang Peng, Xue-Qin Huang, Meng-Juan Yang, Ren-Gen Xiong
Summary: The successful synthesis of an organic photochromic ferroelectric material capable of reversible switching of dielectric permittivity and spontaneous polarization through photoinduced structural phase transition opens up possibilities for photocontrolled smart materials and biomechanical applications in the future.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Physics, Multidisciplinary
Sebastiaan van de Bund, Heather Wiebe, Graeme J. Ackland
Summary: Research reveals quantum effects in high-pressure liquid hydrogen, with a significant isotope effect on metallization transition. Corrections are needed for experimental results on deuterium to understand hydrogen under planetary conditions.
PHYSICAL REVIEW LETTERS
(2021)
Article
Medicine, Research & Experimental
Jean Bastin, Marine Sroussi, Ivan Nemazanyy, Pierre Laurent-Puig, Sophie Mouillet-Richard, Fatima Djouadi
Summary: This study investigated the expression and function of mitochondrial Complex I (CI) in different molecular subtypes of colorectal cancer (CRC), and found that CI is downregulated in CMS4 subtype, which is associated with higher mitochondrial ROS production. The study also revealed that promoting or scavenging mitochondrial ROS mitigates migration of CMS4 cells. Furthermore, clinical data showed that downregulated CI expression in CMS4 subtype is associated with poor prognosis.
JOURNAL OF TRANSLATIONAL MEDICINE
(2023)
Article
Chemistry, Physical
Bing Li, Jiabo Xu, Guijie Li, Zhecun Shi, Linjun Wang
Summary: This paper presents a new algorithm of the branching corrected mean field (BCMF) method for nonadiabatic dynamics. The algorithm combines the advantages of two existing algorithms - the deterministic BCMF algorithm and the stochastic BCMF algorithm. The resulting mixed deterministic-stochastic BCMF algorithm is benchmarked and shows high accuracy with significantly reduced computational time compared to the original algorithms, making it promising for nonadiabatic dynamics simulations of general systems.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Na Le Dang, Anne M. Baranger, David L. Beveridge
Summary: In this study, we used MD simulations and molecular dynamics methods to investigate the unfolding process of the spliceosome protein U1A, revealing detailed molecular information and the transition state. The results showed that the unfolding pathway of U1A exhibits a high energy channel-like transition state, which is slightly different from the typical two-state behavior. These findings have important implications for understanding the structure and function of proteins.