Article
Chemistry, Multidisciplinary
Ruili Shi, Zhi Zhao, Xiaoming Huang, Pengju Wang, Yan Su, Linwei Sai, Xiaoqing Liang, Haiyan Han, Jijun Zhao
Summary: The study used the comprehensive genetic algorithm to explore the lowest-energy structures of hydrated calcium ion clusters. The results revealed changes in the arrangement and interactions of water molecules as the cluster size increased.
FRONTIERS IN CHEMISTRY
(2021)
Article
Spectroscopy
S. J. Jenepha Mary, Mohd Usman Mohd Siddique, Sayantan Pradhan, Venkatesan Jayaprakash, C. James
Summary: A novel antiviral molecule was synthesized and characterized, showing potential irreversible interaction with SARS-CoV-2 protein. Various analyses were conducted on its structure, vibrational properties, intermolecular interactions, and pharmacokinetic properties, revealing the molecule's ability to bind to the target protease and potentially inhibit viral activity.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Z. Liu, X. Zhang
Summary: A theoretical investigation of vanadium naphthalocyanine (VONc) was performed, including the molecular, electronic structures, and vibrational spectrum. The study compared VONc with other metal naphthalocyanines and found differences in symmetry and bond lengths. VONc exhibited the smallest HOMO-LUMO gap among the studied compounds. Accurate vibrational mode assignments were obtained using calculated potential energy distribution and animated pictures. A new symbol system was adopted to improve the clarity of the assignments, and corrections were made based on experimental comparisons.
MATERIALS TODAY CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Pengju Wang, Yan Su, Ruili Shi, Xiaoming Huang, Jijun Zhao
Summary: This article presents a global search on small hydrated zinc(II) clusters [Zn2+(H2O)(n) (n = 1-8)] using a comprehensive genetic algorithm with density functional theory. The subsequent high level ab initio calculation provides accurate structures, energies, and spectroscopic properties of the clusters. The study reveals the existence of equilibrium and competition among different coordinated water molecules within a certain temperature range.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Oncology
Xiaoyang Yan, Hongwei Gao
Summary: In this study, we investigated the ligand effect on the properties of three platinum(IV) anticancer drugs, Pt(en)Cl-4, Pt(dach)Cl-4, and Pt(bipy)Cl-4, by studying their electronic structures and multiple drug properties. Our findings demonstrated that Pt(bipy)Cl-4 exhibited the highest reducibility. This research provides a theoretical basis for the development of anticancer drugs.
FRONTIERS IN ONCOLOGY
(2022)
Article
Spectroscopy
Andrey Morozov, Tatiana Nazdracheva, Andrei Kochur, Victor Yavna
Summary: This study aims to investigate the influence of solvate shells interaction on the profiles of infrared spectra of sodium chloride solutions. Experimental measurements of infrared spectra were conducted on distilled water and sodium chloride solutions at limit and half-limit concentrations. Theoretical calculations using the DFT approach with the XLYP exchange-correlation potential were employed to compute the infrared spectra profiles for clusters containing 9 water molecules and one NaCl molecule. The results showed that the infrared spectrum is mainly influenced by the interaction of Na+ and Cl- solvation shells, each consisting of 4 water molecules, with the 9th water molecule providing bonding between the solvated ions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Xingyu Xie, Jiguang Du, Gang Jiang
Summary: The structures, vibrational spectra, stability, and chemical bonds of AnOSF2 (An=Th-Pu) molecules were studied. Four IR bands were identified for An-O, An-S, symmetric and antisymmetric F-An-F stretchings. The reaction was found to be exothermic based on the Gibbs free energy obtained at DLPNO-CCSD (T) level. IQA analyses showed significant quantum exchange-correlation contributions, especially for U-S, Np-S, and Pu-S interactions. The U-S and U-O interactions exhibited higher delocalization characters compared to U-F.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Multidisciplinary Sciences
Alexandra Yu. Ledneva, Mariia N. Ivanova, Pavel A. Poltarak, Spartak S. Yarovoy, Boris A. Kolesov, Vladimir E. Fedorov, Nikolay G. Naumov
Summary: A series of rhenium compounds with octahedral cluster core and molecular and polymeric structures were synthesized. The analysis of their vibrational spectra revealed that the composition and symmetry of the cluster core affected the main characteristic bands in both ionic and polymeric compounds.
Article
Materials Science, Multidisciplinary
Antonio Siciliano, Lorenzo Monacelli, Giovanni Caldarelli, Francesco Mauri
Summary: In this paper, the authors propose a time-dependent self-consistent harmonic approximation (TDSCHA) method in the Wigner framework for efficient computation of nuclear motion in systems with quantum and thermal anharmonic fluctuations. The method can account for nonlinear couplings between phonons and photons, and can be used in unsupervised high-throughput calculations.
Article
Oncology
Meilin Mu, Hongwei Gao
Summary: In this study, the geometric structure and molecular properties of azido Pt(IV) compounds containing picoline were calculated using DFT. The reaction sites, infrared spectra, charge transfer, and electron density were analyzed through ESP distribution, frequency calculation, HOMO-LUMO energy gaps, Mulliken charges, natural atomic charges, and NBO analysis.
FRONTIERS IN ONCOLOGY
(2022)
Article
Chemistry, Physical
Mike Reppert, Deborah Reppert
Summary: This article introduces a simple diagrammatic representation for the 2D infrared spectroscopy response functions, which is applicable to systems with bilinearly coupled, weakly anharmonic oscillators. The study found that the quantum and classical response functions are the same in the case of small anharmonicity. This result offers potential computational advantages for large, multi-oscillator systems.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Monu, Binod Kumar Oram, Biman Bandyopadhyay
Summary: This study investigated the cooperative effect exhibited by purely C-H hydrogen bonded networks in linear and cyclic clusters of 1,3-cyclohexanedione. It was found that linear clusters showed anti-cooperative behavior, while cyclic clusters showed positive cooperativity. The extent of cooperativity showed monotonic behavior for both linear and cyclic clusters in terms of H-bond strength and binding energies. Results were corroborated by natural bond orbital analysis and atoms in molecule calculations.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Chemistry, Physical
Andreas Rockert, Jolla Kullgren, Kersti Hermansson
Summary: In this study, the correlation between OH vibrational frequencies and structural descriptors for surface-adsorbed water and hydroxides was investigated. The results indicate that the intermolecular hydrogen bond distance and the electric field along the hydrogen bond vector are the primary factors influencing the frequency shift, and machine learning descriptors provide more accurate descriptions of this relationship.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2022)
Article
Chemistry, Physical
Jing-Min Liu, Tomoki Nishigori, Toshihiko Maeyama, Qian-Rui Huang, Marusu Katada, Jer-Lai Kuo, Asuka Fujii
Summary: This study uses infrared photodissociation spectroscopy to investigate the ability of water to form hemibonds, providing firm evidence of water's hemibond formation capability.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Multidisciplinary
Paul B. Calio, Chenghan Li, Gregory A. Voth
Summary: This study examines the hydrated excess proton in water, concluding that a distorted and dynamic Eigen cation is the most prevalent species of hydrated proton in aqueous acid solutions of dilute to moderate concentration.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Multidisciplinary
Qiuying Du, Baoqi Yin, Si Zhou, Zhixun Luo, Jijun Zhao
Summary: This study observed the high reactivity of Cu-n(-) clusters with O-2, regardless of their open or closed shell structures, and demonstrated the mechanisms of single and double electron transfer models through ab initio calculations. The reaction mechanism between Cu(n)(-)clusters and O-2 provides insights into manipulating the activity and stability of coinage clusters by controlling spin and charge states.
CHINESE CHEMICAL LETTERS
(2022)
Article
Physics, Applied
Li Fu, Chanjuan Shang, Si Zhou, Yu Guo, Jijun Zhao
Summary: This study systematically explores stable one-dimensional structures of transition metal halides and predicts a total of 208 nanowires with diverse electronic and magnetic properties. These nanowires demonstrate many desired characteristics for applications and provide a platform for exploring exotic 1D physics and designing high-performance devices.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Qinxi Liu, Yanxia Wang, Ying Zhao, Yu Guo, Xue Jiang, Jijun Zhao
Summary: This paper proposes a family of 2D non-vdW Cr2TexSe3-x compounds, which have good oxidation resistance and air stability. These compounds exhibit obvious composition-dependent magnetic ordering.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yuanyuan Wang, Jiajun Zhao, Jianhua Ding, Jijun Zhao
Summary: In this study, the formation and evolution of irradiation-induced helium bubbles driven by external applied stress in single-crystalline tungsten were investigated using the phase-field method. The model was validated by comparing with reported numerical results, focusing on the intrinsic lattice distortion patterns of voids and bubbles. The study found a strong correlation between the size and density of bubbles and the loading level.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2022)
Article
Chemistry, Physical
Wei Pei, Pengju Wang, Si Zhou, Jijun Zhao
Summary: This study proposes a strategy for controllable hydrogen fuel storage and retrieval via light-switched CO2-to-HCOOH interconversion. Palladium sulfide nanocluster catalysts with multiple specific functionalities are found through an inverse design approach. The study provides insights into the structure-property relationships and key factors governing the trade-off among various criteria.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Optics
Yan Han, Junfeng Gao, Yanhu Jiang, Xiaodan Wan, Jian-Guo Wan, Jijun Zhao
Summary: This study uses density functional theory calculations to investigate the structure and magnetism of a Mn trimer adsorbed on iridium-doped graphene. The results show that the Mn trimer prefers to locate on top of the Ir atom and forms a fully exposed high-symmetry configuration with large binding energy and hardness of rotation. The ferromagnetic ordering of the Mn trimer on iridium-doped graphene is enhanced five times compared to a free Mn trimer. This enhancement is attributed to the fixed long bond and the C (3v) symmetry of the Mn trimer constrained by the iridium-doped graphene.
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xiaoben Zhang, Zhimin Li, Wei Pei, Gao Li, Wei Liu, Pengfei Du, Zhen Wang, Zhaoxian Qin, Haifeng Qi, Xiaoyan Liu, Si Zhou, Jijun Zhao, Bing Yang, Wenjie Shen
Summary: This study reveals the different effects of rutile and anatase phases on the reshaping and redispersion of Pt nanoparticles, achieving opposite catalytic activities by tuning their restructuring behaviors. This provides an effective route for designing catalysts with controlled catalytic structures and reactivities.
Article
Materials Science, Multidisciplinary
Shi-Qi Li, Chuan He, Hongsheng Liu, Luneng Zhao, Xinlong Xu, Maodu Chen, Lu Wang, Jijun Zhao, Junfeng Gao
Summary: 2D materials, particularly Janus III chalcogenide monolayers, show great potential for nonlinear optical response, especially second harmonic generation (SHG). In this study, the SHG responses of nine Janus structures were systematically evaluated, and GaInTe2 exhibited extremely high out-of-plane SHG response, making it promising for ultraviolet NLO devices.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Yanyan Zhao, Yu Guo, Si Zhou, Jijun Zhao
Summary: By using high-throughput first-principles calculations, this study explores 2D ternary compounds of a transition metal (X = Fe, Mn, Cr), Ge, and Te, and identifies ferromagnetic and antiferromagnetic XGT monolayer structures with practical magnetic transition temperatures. The coupling strength of ferromagnetism in XGT monolayers is related to the ratio of the transition metal element, while the band gap opening is affected by the occupancy of transition metal d states and the Te content. This work provides a unique perspective for designing compound functional materials and enriches the family of 2D magnets for technological applications.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Physical
Yan Zhu, Yinlu Gao, Xue Jiang, Jijun Zhao
Summary: In this theoretical study, the effect of vacancy defects on the magnetic properties of vanadium diselenide monolayers was examined. The results showed that the presence of Se vacancies led to weaker ferromagnetic coupling and a lower Curie temperature in VSe2.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Ying Zhao, Qinxi Liu, Xue Jiang, Jijun Zhao
Summary: This study proposes a two-dimensional material, VNI, with both ferromagnetism and ferroelasticity. The dynamic, mechanical, and thermal stabilities of VNI are confirmed through calculations and simulations. The VNI monolayer exhibits a sizable in-plane magnetic anisotropic energy and a moderate ferroelastic switching barrier, with the magnetic anisotropy axis being adjustable through reversible ferroelastic strain. These findings provide insights for the design of nonvolatile-memory devices.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Yang Xiao-Wei, She Jie, Zhou Si, Zhao Ji-Jun
Summary: The study investigated the excited states and fluorescence properties of boron nitride cage clusters and other fullerene-like clusters through calculations, revealing that these clusters can emit light in the visible range with emission colors including red, orange, blue, and violet. The fluorescence characteristics vary with cluster size and elemental composition changes, affecting the emission wavelength and energy gap of excited states.
ACTA PHYSICA SINICA
(2022)
Article
Materials Science, Multidisciplinary
Chaoyu Li, Shengru Han, Zhifeng Liu, Jijun Zhao
Summary: Using first-principles calculations, this study identifies two extreme states in a synthesized binary fulleride, a superatomic Dirac state and a flat band with extreme effective mass. The coexistence of these states in a semiconductor opens the possibility of constructing Dirac field-effect devices with ultrafast carrier transport.
Article
Chemistry, Multidisciplinary
Yanxia Wang, Qinxi Liu, Xue Jiang, Yi Wang, Jijun Zhao
Summary: In this study, 2D half-metallic antiferromagnets (HMAFs) with both 100% spin polarization and zero net magnetic moment were achieved by alloying Nb with Mn in a 2D inorganic material. The results demonstrate the possibility of designing more 2D HMAFs and advancing next-generation antiferromagnetic spintronic devices.
Article
Chemistry, Physical
Xiaolong Wang, Weiwei Gao, Jijun Zhao
Summary: The study found that applying strain can adjust the excitonic properties of bilayer black phosphorene, changing the contribution of excitons to optical absorption and altering the shape of the first exciton. Strain can reduce the non-adiabatic coupling between VBM and CBM, increasing carrier lifetime.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)