Article
Chemistry, Physical
Kevin Chelius, Jacob H. Wat, Amala Phadkule, Mike Reppert
Summary: Amide I spectroscopy is commonly used to probe the structure of peptides and proteins; deuterated water provides a cleaner background but is not feasible for biological samples; there are differences in vibrational frequencies of amide I spectroscopy in different solvents.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Zizheng Ai, Kang Zhang, Luoluo Xu, Meiling Huang, Dong Shi, Yongliang Shao, Jianxing Shen, Yongzhong Wu, Xiaopeng Hao
Summary: This research proposes a design of a heterostructure system based on band-matching engineering theory, which can achieve broad solar energy absorption and efficient conversion for water splitting. The study demonstrates that by a specific band-matching configuration, more spatially long-lived charge carriers can accumulate on the divided sub-systems, thereby achieving excellent photocatalytic performance.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Chemistry, Physical
Sara Gomez, Cettina Bottari, Franco Egidi, Tommaso Giovannini, Barbara Rossi, Chiara Cappelli
Summary: This study investigates the origin of the unique amide spectral features of proteins in aqueous solution using a combined theoretical and experimental approach. By comparing UVRR spectra recorded at different excitation wavelengths and modeled using a polarizable QM/MM approach, the study demonstrates the crucial role of specific hydrogen bond interactions in the selective enhancement of amide signals. These results further highlight the potential of vibrational spectroscopy methods for refined structural analysis of peptides and proteins in aqueous solution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Sara Gomez, Cettina Bottari, Franco Egidi, Tommaso Giovannini, Barbara Rossi, Chiara Cappelli
Summary: The origin of the specific amide spectral features of proteins in aqueous solution were investigated through a combined theoretical and experimental approach. Results demonstrated the crucial role of specific hydrogen bond interactions in the selective enhancement of amide signals. These findings further highlight the value of vibrational spectroscopy methods for refined structural analysis of peptides and proteins in aqueous solution.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
M. Jansson, V. V. Nosenko, G. Yu Rudko, F. Ishikawa, W. M. Chen, I. A. Buyanova
Summary: In this study, the effects of Bi incorporation on lattice dynamics and carrier recombination processes in GaAs/GaAsBi core/shell nanowires were investigated. It was found that increasing the Bi-beam equivalent pressure did not necessarily result in a higher alloy composition but significantly affected the carrier localization in GaAsBi. The bandgap of the Bi-containing shell remained practically independent of the Bi BEP, while the emission spectra of the nanowires experienced a significant red shift under increased Bi supply as a result of the localization effect.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Shixing Zhu, Hui Jin, Zhisong Ou, Mengmeng Song, Jia Chen, Liejin Guo
Summary: In this paper, a high temperature and pressure visualization platform was used to study the hydrogen bonding degree of water in supercritical conditions. The results showed that hydrogen bonds still exist in supercritical water even at temperatures as high as 1013 K, mainly in the form of dimers and trimers. This finding is of significant importance for understanding the gasification mechanism of coal and organic matter in supercritical water.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Viktoriia Savchenko, Michael Odelius, Ambar Banerjee, Nina Ignatova, Alexander Foehlisch, Faris Gelmukhanov, Victor Kimberg
Summary: We propose a time-dependent theory for calculating non-resonant x-ray emission spectrum (XES) and normal Auger spectrum (NAS), which is based on a fully quantum description of nuclear dynamics using the vibrational wave packet concept. We compare two formulations of the time-dependent theory and find that spectral integration over the electron energy continuum is more efficient for numerical simulations. We demonstrate the effectiveness of our approach using the example of non-resonant x-ray emission from a water molecule.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Optics
Peipei Zheng, Duanduan Wu, Shixun Dai
Summary: A new wavelength tunable Raman fiber laser has been successfully demonstrated experimentally and theoretically at the 1.6 mu m waveband using the Raman gain spectrum control method. The laser is a two-end-pumped structure with a gain spectrum formed by the superposition of two stimulated Raman scattering gain curves generated by the two pump lasers. By varying the power ratios of the pump lasers, the Raman gain peak can be controlled, allowing for easy tuning of the laser wavelength. The experimental and theoretical results confirm the feasibility of this technique for practical and low-cost wavelength tunable Raman lasers in the special wavelength region.
OPTICS AND LASER TECHNOLOGY
(2023)
Article
Chemistry, Physical
Esmail Doustkhah, M. Hussein N. Assadi, Kenji Komaguchi, Nao Tsunoji, Mohamed Esmat, Naoki Fukata, Osamu Tomita, Ryu Abe, Bunsho Ohtani, Yusuke Ide
Summary: This study presents a solar-driven photocatalyst based on Cl-doped rutile TiO2, which improves photocatalytic activity by engineering the band shape of TiO2. The research demonstrates that band shape engineering offers a more facile and robust solution for photocatalysis, compared to previous efforts directed towards narrowing TiO2's band gap.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2021)
Article
Chemistry, Physical
Kirstin D. Doney, Andrew Kortyna, Ya-Chu Chan, David J. Nesbitt
Summary: This study presents the first high-resolution direct absorption infrared spectra of the metastable cis-formic acid, providing experimental evidence for critical points on the potential energy surface for internal rotor trans-to-cis isomerization and suggesting a novel H atom radical chemical mechanism.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Liuting Wang, Tingting Yang, Zhen Wang, Yugao Xu, Gang Feng
Summary: The study investigates the non-covalent interactions between a peptide and the carbonyl group using binary intermolecular complexes of amides and formaldehyde as models. Through rotational spectra analysis of the complexes in a helium supersonic jet, it was observed that the isomers are stabilized by amide hydrogen bonds and weaker C-H interactions, preferring Cs symmetry. NBO and SAPT analyses provide quantitative estimation of the stabilizing interactions.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Instruments & Instrumentation
Meng Ge, Lianfu Li, Xin Zhang, Zhendong Luan, Zengfeng Du, Shichuan Xi, Jun Yan
Summary: A piecewise chlorinity model was developed to accurately measure the chlorinity of high-temperature hydrothermal fluids, achieving an accuracy of 96.20%. Compared to traditional models, this piecewise model showed an increase in accuracy of approximately 4.83-12.33%.
APPLIED SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Shigeki Yamamoto, Fumiya Kimura
Summary: Experimental and theoretical studies on alpha-helical peptides and proteins using Raman optical activity (ROA) indicate that the relative intensity of two amide III ROA bands can be used to monitor the permittivity of the alpha-helix surroundings, mainly influenced by the environment's permittivity. The ROA ratio can also be used to track solvent exposure of the alpha-helix in proteins.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Kang Hee Cho, Sunghak Park, Hongmin Seo, Seungwoo Choi, Moo Young Lee, Changwan Ko, Ki Tae Nam
Summary: This study identified water oxidation intermediates on the surface of Mn3O4 nanoparticles using in situ Raman spectroscopy at neutral pH, providing insight into the design of systems for observing reaction intermediates.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Ye Tian, Yongyou Zhang, Hui Peng, Shangfei Yao, Tao Huang, Chengyu Peng, Zongmian Yu, Shuaigang Ge, Bingsuo Zou
Summary: In this study, the anisotropic emission of FXA exciton in a CdS/CdS:SnS2 superlattice nanocone was observed using ARPL spectroscopy. The research found that FXA emission is prevalent in different samples, but it is more significant in the CdS/CdS: SnS2 superlattice nanocone due to the local dielectric confinement of SnS2 layers and the enhanced anisotropic exciton-phonon coupling.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Thermodynamics
Tongpo Yu, Qiang Xu, Hong Wang, Cheng Xie, Jiwen Guan, Xiaoguo Zhou, Zhandong Wang
Summary: An in-depth investigation of the thermal decomposition mechanism of n-pentyl nitrate was conducted through experimental and computational studies. Intermediate products and mechanisms were identified using synchrotron radiation vacuum ultraviolet photoionization and quantum chemical calculations. The results suggest that both bond fission and hydrogen migration play important roles in the pyrolysis of n-pentyl nitrate.
COMBUSTION AND FLAME
(2023)
Article
Chemistry, Physical
Min Zheng, Yuanming Li, Yaxiong Wei, Lin Chen, Shilin Liu, Xiaoguo Zhou
Summary: Thermally activated delayed fluorescence (TADF) molecules are promising triplet photosensitizers for practical applications due to their long triplet lifetimes, low energy loss, and efficient light harvesting. In this study, a new TTA upconversion system using a recently developed TADF molecule, DMACPDO, as the triplet photosensitizer and 9,10-diphenylanthracene (DPA) as the annihilator was investigated. The results showed relatively high upconversion yields in different solvents, and the influence of solvent polarity and viscosity on the photophysical and photochemical processes was explored.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Biochemistry & Molecular Biology
Lifeng Dou, Yuanming Li, Lei Dong, Shuao Zhang, Yuanqi Wu, Yu Gong, Wei Yang, Hongdian Lu, Sane Zhu, Xiaoguo Zhou
Summary: A panchromatic light-absorbing C-70-P-B triad was synthesized and used as a heavy atom-free organic triplet photosensitizer for photooxidation. The photophysical processes were comprehensively investigated, and efficient energy transfer was confirmed. The C-70-P-B showed excellent photooxidation capacity, making it a promising candidate for various applications.
Article
Chemistry, Physical
Yan Chen, Xiangkun Wu, Tongpo Yu, Xiaoguo Zhou, Bing Yan, Shilin Liu
Summary: In this study, two-dimensional potential energy surfaces along the N-NO bond length and N-N-O bond angle of N2O+ in the A2 sigma+ and B2 pi states were calculated using CASPT2/cc-pVQZ level. A new N-NO bond fission pathway was proposed in the bent geometry of the A2A'(A2 sigma+) state, which has a lower barrier compared to the known decomposition mechanisms in linear structure. Additionally, the contributions of the A' and A'' components split from the B2 pi state were clarified, and the effect of avoided crossing and spin state coupling on the ro-vibrational distributions of the NO+ fragment ion observed in experiments were explained.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Physics, Atomic, Molecular & Chemical
Zhiwen Luan, Yanlin Fu, Yuxin Tan, Yaling Wang, Anwen Liu, Tao Wang, Xiaoguo Zhou, Bina Fu, Dong H. Zhang, Daofu Yuan, Xingan Wang, Xueming Yang
Summary: The photodissociation dynamics of H2S+ were studied using the VMI technique and high-accuracy calculations. Ion images of S+(S-4) products were measured at different photolysis wavelengths. The product rotational state and anisotropy parameter distributions were found to be dependent on the photolysis wavelength. Nonadiabatic coupling and symmetry relaxation were identified as key factors in the photodissociation process.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Physics, Atomic, Molecular & Chemical
Xinfei Li, Xiaodong Chen, Ning Chen, Liming Liu, Xiaoguo Zhou, Shilin Liu
Summary: Nickel, an important transition metal element, has significant impact on human health. This study used Raman spectroscopy to investigate the effect of nickel ions on the kinetics of protein amyloid fibrillation. The results confirmed the catalytic role of nickel ions in the kinetics and their inhibition of amyloid fibril formation.
CHINESE JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Wenjin Cao, Qinqin Yuan, Hanhui Zhang, Xiaoguo Zhou, Steven R. Kass, Xue-Bin Wang
Summary: We conducted a study on glycine-chloride/bromide complexes (Gly center dot X-, X = Cl/Br) using negative ion photoelectron spectroscopy and quantum chemical computations, comparing them with the previously studied Gly center dot I- cluster ion. Through experimental and theoretical analysis, we found that different Gly center dot X- complexes adopt the same types of low-lying isomers with varying relative energies. Despite the congested spectral profiles, spectral assignments for Gly center dot Cl- and Gly center dot Br- were accomplished with the guidance from Gly center dot I-, which has well-resolved spectral peaks. This study investigates the binding patterns of glycine complexes with different halides, demonstrating that iodide-tagging is an effective spectroscopic method for unraveling diverse ion-molecule binding motifs in cluster anions with congested spectral bands.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Yuhui Li, Xinlang Yang, Yuanqin Yu, Xiaoguo Zhou, Rui Zhang, Jin Sun, Shilin Liu
Summary: This study investigates the formation and influencing factors of intramolecular hydrogen bonds in aminoalcohols. The conformers corresponding to intramolecular hydrogen bonding and free OH in different backbone chain lengths were determined, and it was found that the presence of a six-membered ring is favorable for intramolecular hydrogen bond formation. Moreover, based on the calculated data, it was discovered that longer backbone chains are unfavorable for intramolecular hydrogen bond formation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Yuanming Li, Jianhui Zhang, San-e Zhu, Yaxiong Wei, Fan Zhang, Lin Chen, Xiaoguo Zhou, Shilin Liu
Summary: Triplet-triplet annihilation upconversion (TTA-UC) using heavy-atom-free organic triplet photosensitizers has gained significant attention, but successful examples in the red and NIR-I region are still limited. In this study, we developed a new TTA-UC system using perylene and C-70-BDP-triphenylamine triad (C(70)-BDP-T) as the photosensitizer. Efficient red-to-blue TTA-UC with a high quantum yield of 5.2% was achieved in deaerated toluene. Photophysical and photochemical mechanisms involving triplet triads and electron transfer were elucidated, highlighting the superiority of fullerenes in heavy-atom-free photosensitizers.
JOURNAL OF PHYSICAL CHEMISTRY B
(2023)
Article
Instruments & Instrumentation
Tongpo Yu, Xinlang Yang, Zhi Gao, Baokun Shan, Lei Xu, Xiaoguo Zhou, Shilin Liu
Summary: Time-sliced velocity map imaging (VMI) is commonly used in studies of photodissociation dynamics. However, its time resolution is often not sufficient to distinguish adjacent m/z ions with the same kinetic energy. In this study, a novel switch design for common ion optics in three-dimensional (3D) VMI was introduced, allowing a convenient switch between 2D and 3D VMI without breaking the vacuum or replacing the electrostatic plates, resulting in improved time resolution while maintaining high energy resolution.
REVIEW OF SCIENTIFIC INSTRUMENTS
(2023)
Article
Spectroscopy
Liming Liu, Xinfei Li, Ning Chen, Xiaodong Chen, Lei Xing, Xiaoguo Zhou, Shilin Liu
Summary: This study investigated the influence of Cd(II) ions on the denaturation kinetics of hen egg white lysozyme (HEWL) under thermal and acidic conditions. Various techniques including Raman spectroscopy, fluorescence, AFM imaging, circular dichroism spectroscopy, and transmittance assays were employed to analyze the structural changes. The results showed that Cd(II) ions efficiently accelerated the disruption of tertiary structure and promoted the direct formation of organized β-sheets from α-helices. Furthermore, Cd(II) ions facilitated the assembly of initially disordered oligomers into aggregates with random structures similar to gels instead of amyloid fibrils, indicating an off-pathway denaturation pathway. These findings enhance the understanding of ion-specific effects.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Jia Han, Yang Yang, Binglin Qiu, Pengcheng Liu, Xiangkun Wu, Guanjun Wang, Shilin Liu, Xiaoguo Zhou
Summary: We conducted a joint experimental and theoretical study on the structures of [TaO3(CO2)(n)](+) (n = 2-5) ion-molecule complexes in the gas phase. Infrared photodissociation spectra of selected complexes were compared with simulated spectra derived from quantum calculations. The results showed that larger clusters exhibited enhanced fragmentation efficiency and a strong band near the free CO2 antisymmetric stretching vibration, indicating minimal perturbation of CO2 molecules on the secondary solvation sphere. A core structure [TaO3(CO2)(3)](+) was identified, with subsequent CO2 ligands weakly attached.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Inorganic & Nuclear
Jia Han, Pengcheng Liu, Binglin Qiu, Guanjun Wang, Shilin Liu, Xiaoguo Zhou
Summary: This study investigates the mechanism of carbon dioxide activation using infrared spectroscopy and quantum chemical calculations, with tantalum metal cations as a representative. The results show that the tantalum ions insert into the C-O bonds of CO2, forming oxocarbonyl products. Potential energy surface analysis reveals the pivotal role of two-state reactivity in driving CO2 activation.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Yuhui Li, Xinlang Yang, Yuanqin Yu, Xiaoguo Zhou, Rui Zhang, Jin Sun, Shilin Liu
Summary: In this study, the dependence of intramolecular hydrogen bonds on the backbone chain length was demonstrated using linear aminoalcohols as a model system. It was found that the most favorable chain length for intramolecular hydrogen bond formation at room temperature is 3. These findings provide new insights into the nature of intramolecular hydrogen bonds and their potential applications in rational drug design and supramolecular assembly.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
