Article
Chemistry, Multidisciplinary
Yunxiang Lei, Junfang Yang, Wenbo Dai, Yisha Lan, Jianhui Yang, Xiaoyan Zheng, Jianbing Shi, Bin Tong, Zhengxu Cai, Yuping Dong
Summary: This study developed a series of organic host-guest doped materials exhibiting strong thermally activated delayed fluorescence and efficient room temperature phosphorescence. Molecular dynamics simulations were utilized to investigate the molecular packing of guest molecules in the host matrix.
Article
Chemistry, Multidisciplinary
Shanshan Jiang, Fangfang Qi, Donghai Zhang, Xin Lv, Jinhui Song, Junjing Gu, Jinglin Chen, Lingyi Meng
Summary: In this study, a new TADF molecule QAD-Cz and two new derivatives QAD-TPA and QAD-DPTZ were theoretically investigated. The experimental results showed that QAD-Cz has a high fluorescence quantum efficiency of 96.5%, while QAD-DPTZ exhibits fast reverse intersystem crossing rates and an emission wavelength of 638 nm, expanding the emission color range of MR-QAD-based TADF materials. The study also demonstrated that QAD-DPTZ can exhibit excellent luminescence performance in amorphous states.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Physical
Raul Losantos, Andreea Pasc, Antonio Monari
Summary: The study found that while hydrogen transfer in curcumin is extremely fast, occurring in the sub-ps regime, intersystem crossing is still present, as shown by the non-negligible population of the triplet state manifold after 2 ps.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Hongde Yu, Thomas Heine
Summary: This study discovers a method to control and enhance magnetic interactions by twisting molecular fragments, providing insights into metal-free magnetism. Ferromagnetic coupling is achieved in nitrogen-doped triangulene dimers, representing a novel phenomenon in the field.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Sharath Chandra Mallojjala, Victor O. Nyagilo, Stephanie A. Corio, Alafate Adili, Anuradha Dagar, Kimberly A. Loyer, Daniel Seidel, Jennifer S. Hirschi
Summary: The mechanistic study of three intermolecular anti-Markovnikov alkene hydrofunctionalization reactions has provided detailed insights into the reaction pathways and rate-limiting steps. These findings can guide the development of asymmetric versions of these reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Medicinal
Ruibin Liu, Erik A. Vazquez-Montelongo, Shuhua Ma, Jana Shen
Summary: The electronic properties related to the carbanion intermediate were found to be strong predictors of glutathione reactivities of Michael acceptors. The & beta;-DMAM substitution was found to be cationic and enhance the charge accumulation at C-& alpha; upon carbanion formation.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Bo Li, Tiejun Xiao, Feng Long Gu, Jun Jiang, Chuanyi Jia
Summary: This study investigates the relationship between the performance of nonlinear optics (NLO) and thermally activated delayed fluorescence (TADF) materials and the torsion angles (theta) between the donor (D) and acceptor (A) moieties in D-A backbone molecules. By changing the torsion angle, the values of the first hyperpolarizability (beta) and singlet-triplet energy gap (Delta E-ST) of the materials can be significantly influenced, leading to improved or worsened performances of NLO/TADF materials. The results suggest that the experimentally measurable parameter (theta) can serve as a promising descriptor to evaluate the performance of related materials, providing novel design strategies for high-performance NLO/TADF materials.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Bo Li, Tiejun Xiao, Feng Long Gu, Jun Jiang, Chuanyi Jia
Summary: The performances of nonlinear optics and thermally activated delayed fluorescence materials are closely related to the torsion angles between donor and acceptor moieties in the molecules. Changing the torsion angles can greatly influence the values of hyperpolarizability and singlet-triplet energy gap, leading to improved or worsened performances of the materials. The study reveals the correlations between torsion angles and material performances, providing new design strategies for high-performance materials.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Zhuangzhuang Wei, Shiyun Lin, Tao Zuo, Qikai Li, Shanshan Jiang, Fangfang Qi, Mingxue Yang, Junjing Gu, Lingyi Meng, Can-Zhong Lu
Summary: This study focuses on the photophysical properties of the organic molecule DMAC-CNQ with TADF and AIE properties, revealing that aggregation states significantly enhance the reverse intersystem crossing rates and transition dipole moments, while suppressing non-radiative rates. These findings are crucial for the design of organic optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tomas Rauch, Miguel A. L. Marques, Silvana Botti
Summary: Understanding the electronic properties of matter is crucial for proposing useful applications, as accurate approximations to the exchange-correlation functional of density functional theory may become computationally expensive for modeling hybrid organic/inorganic systems. The study of the local modified Becke-Johnson exchange-correlation potential for calculated ionization potentials is important for band alignment in composite systems. Demonstrating the potential's application in the electronic structure calculation of a composite semiconductor/molecule system shows its accuracy and usefulness.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Organic
Abigail D. Richardson, Scott J. L'Heureux, Ava M. Henry, Elizabeth A. McDonough, Cameron J. Fleischer, Cameron C. McMullen, Trevor R. Reynafarje, Gisele P. Guerrero, Quinn E. Williams, Qingyang Zhou, David M. Malouf, Spencer E. Thurman, Julia E. Soeller, Jerry Y. Sheng, Erica A. Medhurst, Angel E. Canales, Ty B. Cecil, K. N. Houk, Philip J. Costanzo, Daniel A. Bercovici
Summary: Ylidenenorbornadienes (YNDs) prepared from fulvenes and acetylene carboxylates react with thiol nucleophiles to form a mixture of diastereomers that fragment via retro-[4 + 2] cycloaddition at varying rates. The rate constants of individual diastereomers were extrapolated using simulated kinetics and were found to correlate well with experimentally measured values. Density functional theory calculations supported an asynchronous retro-[4 + 2] cycloaddition mechanism for the fragmentation. The electron-rich aromatic rings attached to the ylidene bridge increased the fragmentation rate, while electron-deficient systems slowed the rate.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Kono H. Lemke
Summary: By utilizing MP2, CCSD(T) electronic structure theory and ab initio molecular dynamics simulations, this study investigates the structure and dynamics of OH-(H2O)(n) clusters. The results demonstrate the behavior of hydroxide ions within the clusters at different temperatures, shedding light on the solvation dynamics and vibrational spectra. The findings provide insights into the interaction between hydroxide ions and water clusters, with implications for interpreting experimental data and understanding solvation processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Nuclear
Wei Sun, Kai-Yuan Zhang, Cong Pan, Xiao-Hua Fan, Shuang-Quan Zhang, Zhi-Pan Li
Summary: In this study, the deformed relativistic Hartree-Bogoliubov theory in continuum (DRHBc) is extended to a beyond-mean-field framework through a two-dimensional collective Hamiltonian. The influences of dynamical correlations on ground-state properties in different mass regions were examined, with significant improvements seen in binding energy descriptions. Additionally, it was observed that dynamical correlation energies (DCEs) are sensitive to pairing correlations, with a notable increase in DCE with enhanced pairing strength.
Article
Chemistry, Multidisciplinary
Aymard Didier Tamafo Fouegue, Vincent de Paul Zoua, Gervais Ndongo Kounou, Brice Laure Ndjopme Wandji, Julius Numbonui Ghogomu, Rahman Abdoul Ntieche
Summary: This paper investigates the adsorption ability of both pure and boron-doped C-24 towards the anticancer drug temozolomide using the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method. The results show that boron-doped C-24 forms a stable molecular complex with temozolomide, demonstrating its good adsorption ability.
NANOSCALE ADVANCES
(2023)
Article
Chemistry, Physical
Brittany P. Harding, Zachary Mauri, Aurora Pribram-Jones
Summary: Thermal density functional theory is commonly used to simulate warm dense matter, taking into account temperature-dependent effects. However, current methods often approximate temperature-dependent simulations using zero-temperature density functional theory, missing out on the temperature-dependent effects in the exchange-correlation free energy. This study demonstrates and analyzes the temperature-dependent adiabatic connection, leveraging tools based on the approximation of exchange-correlation at zero temperature for finite-temperature cases.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Astronomy & Astrophysics
L. Mu, S. Y. Wang, C. Liu, B. Qi, R. A. Bark, J. Meng, S. Q. Zhang, P. Jones, S. M. Wyngaardt, H. Jia, Q. B. Chen, Z. Q. Li, S. Wang, D. P. Sun, R. J. Guo, X. C. Han, W. Z. Xu, X. Xiao, P. Y. Zhu, H. W. Li, H. Hua, X. Q. Li, C. G. Li, R. Han, B. H. Sun, L. H. Zhu, T. D. Bucher, B. Kheswa, N. Khumalo, E. A. Lawrie, J. J. Lawrie, K. L. Malatji, L. Msebi, J. Ndayishimye, J. F. Sharpey-Schafer, O. Shirinda, M. Wiedeking, T. Dinoko, S. S. Ntshangase
Summary: Two nearly degenerate positive-parity bands and three nearly degenerate negative-parity bands have been identified in Kr-81, which are interpreted as chiral doublet bands and pseudospin-chiral triplet bands.
Review
Physics, Nuclear
J. M. Yao, J. Meng, Y. F. Niu, P. Ring
Summary: Nuclear weak decays provide important insights into fundamental symmetries in nature, and accurately describing these processes requires comprehensive understanding of strong and weak interactions in the nuclear medium and quantum many-body dynamics. Observing the hypothetical double beta decay without neutrino emission would demonstrate the Majorana nature of neutrinos and the violation of lepton number. It would also offer valuable information about the order and scale of neutrino masses.
PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
(2022)
Article
Physics, Nuclear
Ming-Hui Zhou, Ze-Yu Li, Sheng-Yuan Chen, Yong-Jing Chen, Zhi-Pan Li
Summary: We use covariant density functional theory to calculate the three-dimensional potential energy surface (PES) for the fission of U-236 compound nucleus, with constraints on axial quadrupole and octupole deformations (beta(2), beta(3)) as well as nucleon number in the neck q(N). Considering the additional degree of freedom q(N), we predict the coexistence of elongated and compact fission modes in the range of 0.9 ≤ beta(3) ≤ 1.3. Remarkably, the PES becomes shallow across a wide range of quadrupole and octupole deformations for small q(N), leading to a shallow band in the scission line in the (beta(2), beta(3)) plane, resulting in fluctuations of several to ten MeV in the estimated total kinetic energies and several to approximately ten nucleons in the fragment masses.
Article
Astronomy & Astrophysics
Y. P. Wang, J. Meng
Summary: This study focuses on the microscopic understanding of the influence of pairing correlations or superfluidity on nuclear chiral rotation. By implementing a shell-model-like approach with exact particle number conservation based on the three-dimensional cranking covariant density functional theory, the pairing correlations are taken into account and applied to the chiral doublet bands in 135Nd. The results successfully reproduce the available data, including the I -omega relation and electromagnetic transition probabilities B(M1) and B(E2). It is found that superfluidity can reduce the critical frequency and facilitate chiral rotation by reducing particle/hole alignments along specific axes.
Article
Astronomy & Astrophysics
Zu-Xing Yang, Xiao-Hua Fan, Zhi-Pan Li, Haozhao Liang
Summary: In this study, a Kohn-Sham scheme based multi-task neural network is developed for supervised learning of nuclear shell evolution. The training set consists of single-particle wave functions and occupation probabilities of 320 nuclei obtained from Skyrme density functional theory. The deduced density distributions, momentum distributions, and charge radii show good agreements with benchmarking results for untrained nuclei. Shell evolution and charge-radius-based calibration further improve the network's predictive capability, opening up possibilities for inferring correlations among observables in nuclear complex systems.
Article
Physics, Nuclear
J. Lin, Y. K. Wang, C. Xu, Z. H. Li, H. Hua, S. Q. Zhang, D. W. Luo, H. Y. Wu, J. Meng, X. G. Wu, Y. Zheng, C. B. Li, T. X. Li, Z. Y. Huang, H. Cheng, C. Y. Guo, Z. X. Zhou, Z. Q. Chen, C. G. Wang
Summary: The high-spin spectroscopy of Ni-61 has been investigated through the fusion-evaporation reaction Cr-54(B-11, 4n)Ni-61 at a beam energy of 54 MeV. One dipole band and one quadrupole band in Ni-61 have been identified for the first time, and they are considered as potential candidates for magnetic and antimagnetic rotational bands based on comparisons with Cd-110 and particle-plus-rotor model calculations. Microscopic tilted axis cranking covariant density functional theory has been used to further study these new bands, and good agreement between experiment and calculation has been achieved. The dipole band is characterized by the shears mechanism, while the quadrupole band is characterized by the two-shears-like mechanism. This study provides evidence for the possible coexistence of magnetic and antimagnetic rotations in the A approximate to 60 mass region.
Article
Physics, Nuclear
B. Li, D. Vretenar, Z. X. Ren, T. Niksic, J. Zhao, P. W. Zhao, J. Meng
Summary: The saddle-to-scission dynamics of induced fission process is investigated using a microscopic finite temperature model based on time-dependent nuclear density functional theory (TDDFT), which allows the tracking of local temperature evolution along the fission trajectories. By starting from a temperature corresponding to the experimental excitation energy of the compound system, nucleons are propagated along isentropic paths towards scission. The study focuses on the energy partitioning at scission, including dissipated energy along the fission path and the prescission kinetic energy, for four illustrative cases of induced fission. The model is also applied to the dynamics of neck formation and rupture, characterized by the formation of few-nucleon clusters in the low-density region between the nascent fragments.
Article
Physics, Nuclear
Y. L. Yang, P. W. Zhao, Z. P. Li
Summary: The study investigates the shape and multiple shape coexistence of nuclei by calculating low-lying spectra and quadrupole shape invariants. The results predict nuclear mass regions where shape and multiple shape coexistence occur and are in agreement with experimental data. The study also predicts the occurrence of shape or multiple shape coexistence in neutron-rich regions. The connection between strong E0 transition strength and shape coexistence is analyzed, indicating that nuclei with pronounced shape coexistence generally have strong E0 transition strengths.
Article
Physics, Nuclear
Y. Huang, J. T. Zhang, Y. Kuang, J. Geng, X. L. Tu, K. Yue, W. H. Long, Z. P. Li
Summary: The fundamental properties of doubly-magic nuclei, including radius and binding energy, have essential significance in theoretical calculations. The matter radii of O-16 have shown a significant discrepancy, especially those obtained from interaction cross sections. To address this issue, the small-angle differential cross sections of proton-nuclei elastic scattering in the energy range of 200-700 MeV were reanalyzed using the Glauber model. A precise matter radius of 2.554(20) fm for O-16 was determined. The calculated neutron skin thicknesses of O-16, obtained through different interactions, were found to be independent of symmetry energy and consistent with our results.
EUROPEAN PHYSICAL JOURNAL A
(2023)
Article
Physics, Nuclear
Sibo Wang, Hui Tong, Qiang Zhao, Chencan Wang, Peter Ring, Jie Meng
Summary: The study investigates nucleon effective masses in neutron-rich matter using the relativistic Brueckner-Hartree-Fock (RBHF) theory in the full Dirac space. The effective masses of neutrons and protons in symmetric nuclear matter are consistent with empirical values. In neutron-rich matter, the neutron has a larger effective mass compared to the proton, and the predicted neutron-proton effective mass splittings at the empirical saturation density are related to the isospin asymmetry parameter. The study's results align with other ab initio calculations and constraints from nuclear reaction and structure measurements.
Article
Physics, Nuclear
Qiang Zhao, Zhengxue Ren, Pengwei Zhao, Jie Meng
Summary: In this study, a new density-dependent point-coupling covariant density functional PCF-PK1 is proposed and successfully applied to describe the properties of nuclear matter and nuclei. By considering the exchange terms and determining the coupling constants, the method accurately predicts the ground-state properties of nuclear matter and nuclei as well as the Gamow-Teller resonances. Furthermore, PCF-PK1 can eliminate the spurious shell closures commonly observed in covariant density functionals.
Article
Physics, Nuclear
Xuwei Sun, Jie Meng
Summary: The study on the isoscalar giant resonances in 86Ge reveals the presence of distinct resonance peaks and density changes in axially deformed and triaxially deformed nuclei, indicating an interplay among monopole, quadrupole, and hexadecupole vibrations.
Article
Physics, Nuclear
Jie Zhao, Tamara Niksic, Dario Vretenar
Summary: This study combines quantum theory of dissipation and time-dependent generator coordinate method (TDGCM) to incorporate dissipation effects in the description of induced fission dynamics. By accounting for the dissipation of energy from collective motion into intrinsic degrees of freedom through the addition of an extra term in the Hamiltonian, the effectiveness of this approach is demonstrated through a calculation of induced fission in Th-228.
Article
Physics, Nuclear
Z. X. Ren, J. Zhao, D. Vretenar, T. Niksic, P. W. Zhao, J. Meng
Summary: The dynamics of low-energy-induced fission is studied using a consistent microscopic framework that combines the time-dependent generator coordinate method and time-dependent nuclear density functional theory. Two methods based on the same nuclear energy density functional and pairing interaction are employed in an illustrative study of 240Pu induced fission. Fission observables are calculated and compared with available data.
