Chemical Physics最新文献_第2页

Electronic coherence formation in the radiationless S2 decay of pyrazine: Quantum Ehrenfest simulations focused on the branching space of the conical intersection 吡嗪的无辐射S2衰变中电子相干的形成：量子Ehrenfest模拟聚焦于圆锥相交的分支空间

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-02-02 DOI: 10.1016/j.chemphys.2026.113115

Luke J. Moore , Michael J. Bearpark , Graham A. Worth , Michael A. Robb

{"title":"Electronic coherence formation in the radiationless S2 decay of pyrazine: Quantum Ehrenfest simulations focused on the branching space of the conical intersection","authors":"Luke J. Moore , Michael J. Bearpark , Graham A. Worth , Michael A. Robb","doi":"10.1016/j.chemphys.2026.113115","DOIUrl":"10.1016/j.chemphys.2026.113115","url":null,"abstract":"<div><div>We investigate the formation of electronic coherences in pyrazine following excitation to the S2 1B2u (ππ*) state (D2h) and relaxation via a conical intersection (CI) to the S1 1B3u (nπ*) state. In our Quantum Ehrenfest (Qu-Eh) simulations, Gaussian wavepackets (GWPs) are started in the positive and negative directions of all the selected normal modes. The GWPs moving along the derivative coupling vector cross the CI and generate coherences from time zero. The effect nevertheless cancels in the total wavefunction because the wavepackets have opposite geometric phases. Thus, our results support the theoretical conjecture which states that coherences should not be observable if the intersecting states have different Abelian point group symmetries at the Franck-Condon (FC) point. However, if initial conditions start with a small admixture of the second coupled state, in this case the S1 1B3u (nπ*) state, rather than a pure S2 state, one generates an initial gradient along either the positive or negative direction of the derivative coupling vector, thus biasing the motion of the wavepacket so that the coherence becomes non-zero.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113115"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185757","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Comprehensive DFT study of antiperovskite Mg3NAs and Mg3NSb alloys: Structural, mechanical, electronic, optical and thermoelectric properties 反钙钛矿Mg3NAs和Mg3NSb合金的结构、力学、电子、光学和热电性能的DFT综合研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-01-22 DOI: 10.1016/j.chemphys.2026.113092

Fatma Temmar , Friha Khelfaoui , Y. Al-Douri , A. Bentayeb , A. Bouhemadou , Nabila Benmeddah , F. Belkharroubi

{"title":"Comprehensive DFT study of antiperovskite Mg3NAs and Mg3NSb alloys: Structural, mechanical, electronic, optical and thermoelectric properties","authors":"Fatma Temmar , Friha Khelfaoui , Y. Al-Douri , A. Bentayeb , A. Bouhemadou , Nabila Benmeddah , F. Belkharroubi","doi":"10.1016/j.chemphys.2026.113092","DOIUrl":"10.1016/j.chemphys.2026.113092","url":null,"abstract":"<div><div>This work investigates the structural, elastic, electronic, optical and thermoelectric properties of cubic antiperovskite Mg3NAs and Mg3NSb alloys, using the full-potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k code, based on density functional theory (DFT). Structural analysis shows that the GGA-PBEsol approximation yields lattice constants and bulk modulus in closest agreement with experimental data. Phonon dispersion calculations performed using DFT reveal that Mg₃NSb is dynamically stable with no imaginary phonon modes, whereas Mg₃NAs exhibits soft modes, indicating possible lattice instabilities that may be mitigated under specific experimental conditions. Elastic moduli confirm structural stability, with Mg3NAs exhibiting greater stiffness, higher compressive strength and mechanical properties characteristic of brittle materials. Electronic band structure calculations indicate direct and indirect band gaps of 1.43 eV and 0.75 eV for Mg3NAs, Mg3NSb, respectively. The TB-mBJ functional significantly improves band gap estimations compared to GGA-PBEsol, showing better agreement with experimental data. The valence band are mainly derived from the p orbitals of As/Sb atoms, while the conduction band is predominantly composed of Mg-s orbitals. Optical analysis shows that both alloys exhibit prominent absorption peaks and high reflectivity in the ultraviolet region below 200 nm. Thermoelectric analysis via Boltzmann theory reveals moderate Seebeck coefficients, nearly symmetric p- and n-type transport and promising figure of merit (ZT) values, particularly for Mg3NAs at room temperature. These properties suggest that both materials hold potential for thermoelectric applications.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113092"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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A first-principles study evaluating the anticancer and anti-HIV potency of selected plant alkaloids for future drug design 一项第一性原理研究，评估了选定的植物生物碱的抗癌和抗艾滋病毒效力，为未来的药物设计提供了依据

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-02-01 DOI: 10.1016/j.chemphys.2026.113113

Muhammad Ayyaz , Danish Ali , Arooj Fatima , Muhammad Adnan , Muhammad Sarfraz

{"title":"A first-principles study evaluating the anticancer and anti-HIV potency of selected plant alkaloids for future drug design","authors":"Muhammad Ayyaz , Danish Ali , Arooj Fatima , Muhammad Adnan , Muhammad Sarfraz","doi":"10.1016/j.chemphys.2026.113113","DOIUrl":"10.1016/j.chemphys.2026.113113","url":null,"abstract":"<div><div>Plant alkaloids have frequently been explored for various applications in medicinal chemistry to treat several diseases, including cancer and HIV, in the previous decade. From a collection of more than one hundred plant alkaloids, eighteen were shortlisted for further investigation, based on their initial assessment. The structural properties of these alkaloidal drug candidates were examined using DFT computations followed by the evaluation of structure-based medicinal behavior. To explore the medicinal potency of the selected compounds, two target proteins (PDB ID: 1NQL<svg><path></path></svg> and 1HSG<svg><path></path></svg>), as important drug targets in cancer and HIV diseases, were selected for in silico molecular docking studies. In response, most of the screened compounds showed efficient binding with the target proteins, followed by their validation through MD simulation studies. This ab initio methodology validated the potency of the selected plant alkaloids as efficient drug candidates, serving as a guiding principle for modern drug design in targeted therapies.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113113"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146185753","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Broadband near-infrared emission improvement of Cr3+ doped phosphors via co-doping Bi3+ ions 通过共掺杂Bi3+离子改善Cr3+掺杂荧光粉的宽带近红外发射性能

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-01-27 DOI: 10.1016/j.chemphys.2026.113098

Renping Cao, Chunxi Lin, Jiaxin Lin, Ruirui Yang, Fangrui Cheng, Jingheng Nie, Xiaochun Li, Zhulei Lei

{"title":"Broadband near-infrared emission improvement of Cr3+ doped phosphors via co-doping Bi3+ ions","authors":"Renping Cao, Chunxi Lin, Jiaxin Lin, Ruirui Yang, Fangrui Cheng, Jingheng Nie, Xiaochun Li, Zhulei Lei","doi":"10.1016/j.chemphys.2026.113098","DOIUrl":"10.1016/j.chemphys.2026.113098","url":null,"abstract":"<div><div>Cr3+ doped luminescence materials have been investigated widely and their luminescence property improvements are becoming a research hotspot by the researchers. In this work, we study the broadband near-infrared emission improvement and synthesis of Cr3+ doped perovskite (Li1.6Mg1.6Sn2.8O8:Cr3+) via co-doped Bi3+ ions. The crystal structure, morphology, and luminescence properties of samples are investigated, respectively. Photoluminescence (PL) spectra of Li1.6Mg1.6Sn2.8O8:R (R = Cr3+, Cr3+/Bi3+) in the range of 650 - 1250 nm are observed with a broad PL band and ∼186 nm full width at half maximum due to the 4T2(4F) → 4A2 transition of Cr3+ ion in weak crystal field. The spectral intensity of Li1.6Mg1.6Sn2.8O8:Cr3+ can be enhanced ∼2.4 times because of the change of crystal field when the co-doped Bi3+ ions is ∼4 mol%. The good luminous thermal stability of Li1.6Mg1.6Sn2.8O8:Cr3+, Bi3+ is confirmed by using PL spectra under the temperature from 300 to 450 K. The concentration/thermal quenching and luminescence mechanisms of Li1.6Mg1.6Sn2.8O8:R (R = Cr3+, Cr3+/Bi3+) are analyzed and explained. This paper content can provide help for the improving emission of Cr3+ doped luminescence materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113098"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146090360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Morphology-driven tailoring of CeO2 supports: steering interface electronic structure and oxygen dynamics of LaCo0.8Ni0.2O3 for enhanced toluene oxidation 形态驱动的CeO2载体裁剪：LaCo0.8Ni0.2O3导向界面电子结构和氧动力学增强甲苯氧化

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-06-01 Epub Date: 2026-01-26 DOI: 10.1016/j.chemphys.2026.113101

Lingzhi Luo , Yijing Wang , Jiabin Zhou , Xianjie Liu , Quanjun Xiang

引用次数: 0

Strong transition metal/Schiff Base-benzene interactions enhance strength, toughness, and recyclability of elastomers for sport applications 强过渡金属/希夫碱-苯相互作用增强强度，韧性和可回收性弹性体的运动应用

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-10 DOI: 10.1016/j.chemphys.2026.113087

Zegang Wang, Jiacai Chen, Yuli Di, Hongcheng Luo, Jifeng Liu

{"title":"Strong transition metal/Schiff Base-benzene interactions enhance strength, toughness, and recyclability of elastomers for sport applications","authors":"Zegang Wang, Jiacai Chen, Yuli Di, Hongcheng Luo, Jifeng Liu","doi":"10.1016/j.chemphys.2026.113087","DOIUrl":"10.1016/j.chemphys.2026.113087","url":null,"abstract":"<div><div>Strong metal-ligand interaction is critical for designing advanced materials. Herein, density functional theory (DFT) is employed to investigate binding characteristics of five divalent transition-metal ions (Mn2+, Fe2+, Co2+, Ni2+, Cu2+) toward three Schiff base-benzene ligands (mSBB, dSBB and tSBB). Mn2+, Fe2+, Co2+ and Ni2+ can adopt both benzene-proximal mode and imine-proximal binding mode, whereas Cu2+ shows a pronounced preference for the imine-proximal binding mode. Binding energies computed with multiple DFT functionals are exceptionally large (130–310 kcal/mol) and increase with metal atomic number. Notably, the imine-proximal binding mode yields higher binding energies than the benzene-proximal binding mode. Experimental validation using Cu2+-mSBB structure incorporated into an elastomer demonstrates that the strong Cu2+-mSBB binding significantly enhances both tensile strength and toughness, while maintaining high recyclability. Moreover, the resulting material exhibits antibacterial activity. These results elucidate strong transition metal/Schiff base-benzene interactions and guide rational design of high-performance sports materials.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113087"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Plasma screening effects on the atomic structure and collision strength of He-like C V ion 等离子体筛选对He-like C - V离子原子结构和碰撞强度的影响

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-13 DOI: 10.1016/j.chemphys.2026.113090

Narendra Kumar , Shivankar , Dishu Dawra , Mayank Dimri , Man Mohan , Alok Kumar Singh Jha

{"title":"Plasma screening effects on the atomic structure and collision strength of He-like C V ion","authors":"Narendra Kumar , Shivankar , Dishu Dawra , Mayank Dimri , Man Mohan , Alok Kumar Singh Jha","doi":"10.1016/j.chemphys.2026.113090","DOIUrl":"10.1016/j.chemphys.2026.113090","url":null,"abstract":"<div><div>The effects of dense plasma on the spectral properties and electron impact excitation collision strength of He-like C V ion have been investigated using the relativistic configuration interaction (RCI) and relativistic distorted wave (RDW) technique by incorporating the analytical plasma screening (APS) potential. The study analyzes plasma shielding effects on atomic structure parameters and radiative properties of He-like C V ion for different electron densities and temperatures. We have also investigated the effects of dense plasma environment on the thermodynamic pressure exerted on the ground state of He-like C V ion within the ion sphere. Further, plasma screening effects on the collision strength for the transition 1s2 1S0⟶1s2p 1,3P1 have been studied. Our results show good agreement with values from the National Institute of Standards and Technology (NIST) and experimental results. The present results will be beneficial in the modelling and diagnostics of laboratory and astrophysical plasmas.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113090"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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The role of surface tension on development of oxidation bursts in the self-organizing Bray-Liebhafsky reaction 自组织Bray-Liebhafsky反应中表面张力对氧化爆发发展的作用

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-12 DOI: 10.1016/j.chemphys.2026.113088

Dragomir Stanisavljev , Annette Fiona Taylor , Itana Nuša Bubanja

引用次数: 0

Experimental and theoretical approach to determining the nature of energy transitions in linear halogen- and chalcogen-functionalized derivatives of thiazolo[2,3-b]quinazolines 确定噻唑[2,3-b]喹唑啉类线性卤素和硫基功能化衍生物能量跃迁性质的实验和理论方法

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-02 DOI: 10.1016/j.chemphys.2025.113077

Diana Kut , Ruslan Mariychuk , Artem Pogodin , Mykola Kut

{"title":"Experimental and theoretical approach to determining the nature of energy transitions in linear halogen- and chalcogen-functionalized derivatives of thiazolo[2,3-b]quinazolines","authors":"Diana Kut , Ruslan Mariychuk , Artem Pogodin , Mykola Kut","doi":"10.1016/j.chemphys.2025.113077","DOIUrl":"10.1016/j.chemphys.2025.113077","url":null,"abstract":"<div><div>The work investigates the optical properties of organic materials based on linear derivatives of thiazolo[2,3-b]quinazoline in solutions and films using UV–Vis spectroscopy. The energy gap (Egap) was determined using the Tauc method, and quantum chemical calculations (DFT, B3LYP/TZVP) were performed for comparison with experimental data. It is shown that compounds of this class are characterized by direct allowed transitions. It was found that the Egap values for solutions range from 3.11 to 4.21 eV, and for films from 2.78 to 3.72 eV. The lowest band gap values were recorded for thiazolo[2,3-b]quinazolinium triiodides. The calculated values are in good agreement with the experimental ones (discrepancy 0.81–15 %), which confirms the hypothesis of the directly allowed nature of transitions. The influence of solvation on Egap values in solutions has been revealed. The results obtained are important for predicting the photophysical and photochemical properties of quinazoline derivatives and their application in optoelectronics and materials science.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113077"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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Computational and spectroscopic insights into 2-(3-methylureido)acetic acid (MUA) adsorption and sensing on coinage bimetallic nanoclusters 2-（3-甲基脲）乙酸（MUA）在双金属纳米团簇上的吸附和传感的计算和光谱研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-26 DOI: 10.1016/j.chemphys.2026.113100

Jamelah S. Al-Otaibi , Fowzia S. Alamro , Aljawhara H. Almugrin , Y. Sheena Mary , Gaurav Jhaa , Roxy. M.S , Maria Cristina Gamberini

{"title":"Computational and spectroscopic insights into 2-(3-methylureido)acetic acid (MUA) adsorption and sensing on coinage bimetallic nanoclusters","authors":"Jamelah S. Al-Otaibi , Fowzia S. Alamro , Aljawhara H. Almugrin , Y. Sheena Mary , Gaurav Jhaa , Roxy. M.S , Maria Cristina Gamberini","doi":"10.1016/j.chemphys.2026.113100","DOIUrl":"10.1016/j.chemphys.2026.113100","url":null,"abstract":"<div><div>Ultrasmall bimetallic coinage nanoclusters are attractive platforms for drug delivery and chemical sensing because their electronic structure can be tuned by composition and surface functionalization. Here we use DFT, NCIs, and MD to examine how 2-(3-methylureido)acetic acid (MUA) binds to coinage clusters X6 and X4Y2 (X, Y = Ag, Au, Cu, Ni). Three binding motifs are considered, with the cluster approaching to the C<img>O (MUA1), COOH (MUA2), or NH site (MUA3). For all metals, adsorption is exothermic and strongest when cluster interacts with the carbonyl oxygen, with particularly large binding energies for Ni- and Au-containing systems such as Ag4Ni2-MUA1, Cu4Ni2-MUA1 and Cu4Au2-MUA1. Changes in the frontier gap and the calculated recovery times point to composition-dependent conductivity and desorption kinetics, suggesting that these clusters can operate as reusable drug carriers and SERS-active sensing platforms. MD simulation on (111) metal slabs support cluster-level results and confirm robust MUA adsorption at room temperature.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113100"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073770","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0