Pub Date : 2026-06-01Epub Date: 2026-02-02DOI: 10.1016/j.chemphys.2026.113115
Luke J. Moore , Michael J. Bearpark , Graham A. Worth , Michael A. Robb
We investigate the formation of electronic coherences in pyrazine following excitation to the S21B2u (ππ*) state (D2h) and relaxation via a conical intersection (CI) to the S11B3u (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 S11B3u (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.
{"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 S<sub>2</sub> <sup>1</sup>B<sub>2u</sub> (ππ*) state (D<sub>2h</sub>) and relaxation via a conical intersection (CI) to the S<sub>1</sub> <sup>1</sup>B<sub>3u</sub> (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 S<sub>1</sub> <sup>1</sup>B<sub>3u</sub> (nπ*) state, rather than a pure S<sub>2</sub> 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}
Pub Date : 2026-06-01Epub Date: 2026-01-22DOI: 10.1016/j.chemphys.2026.113092
Fatma Temmar , Friha Khelfaoui , Y. Al-Douri , A. Bentayeb , A. Bouhemadou , Nabila Benmeddah , F. Belkharroubi
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.
{"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 Mg<sub>3</sub>NAs and Mg<sub>3</sub>NSb 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 Mg<sub>3</sub>NAs 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 Mg<sub>3</sub>NAs, Mg<sub>3</sub>NSb, 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 Mg<sub>3</sub>NAs 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}
Pub Date : 2026-06-01Epub Date: 2026-02-01DOI: 10.1016/j.chemphys.2026.113113
Muhammad Ayyaz , Danish Ali , Arooj Fatima , Muhammad Adnan , Muhammad Sarfraz
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 and 1HSG), 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.
{"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: <span><span>1NQL</span><svg><path></path></svg></span> and <span><span>1HSG</span><svg><path></path></svg></span>), as important drug targets in cancer and HIV diseases, were selected for <em>in silico</em> 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 <em>ab initio</em> 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}
Pub Date : 2026-06-01Epub Date: 2026-01-27DOI: 10.1016/j.chemphys.2026.113098
Renping Cao, Chunxi Lin, Jiaxin Lin, Ruirui Yang, Fangrui Cheng, Jingheng Nie, Xiaochun Li, Zhulei Lei
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.
{"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>Cr<sup>3+</sup> 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 Cr<sup>3+</sup> doped perovskite (Li<sub>1.6</sub>Mg<sub>1.6</sub>Sn<sub>2.8</sub>O<sub>8</sub>:Cr<sup>3+</sup>) <em>via</em> co-doped Bi<sup>3+</sup> ions. The crystal structure, morphology, and luminescence properties of samples are investigated, respectively. Photoluminescence (PL) spectra of Li<sub>1.6</sub>Mg<sub>1.6</sub>Sn<sub>2.8</sub>O<sub>8</sub>:R (R = Cr<sup>3+</sup>, Cr<sup>3+</sup>/Bi<sup>3+</sup>) 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 <sup>4</sup>T<sub>2</sub>(<sup>4</sup>F) → <sup>4</sup>A<sub>2</sub> transition of Cr<sup>3+</sup> ion in weak crystal field. The spectral intensity of Li<sub>1.6</sub>Mg<sub>1.6</sub>Sn<sub>2.8</sub>O<sub>8</sub>:Cr<sup>3+</sup> can be enhanced ∼2.4 times because of the change of crystal field when the co-doped Bi<sup>3+</sup> ions is ∼4 mol%. The good luminous thermal stability of Li<sub>1.6</sub>Mg<sub>1.6</sub>Sn<sub>2.8</sub>O<sub>8</sub>:Cr<sup>3+</sup>, Bi<sup>3+</sup> is confirmed by using PL spectra under the temperature from 300 to 450 K. The concentration/thermal quenching and luminescence mechanisms of Li<sub>1.6</sub>Mg<sub>1.6</sub>Sn<sub>2.8</sub>O<sub>8</sub>:R (R = Cr<sup>3+</sup>, Cr<sup>3+</sup>/Bi<sup>3+</sup>) are analyzed and explained. This paper content can provide help for the improving emission of Cr<sup>3+</sup> 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}
Pub Date : 2026-06-01Epub Date: 2026-01-26DOI: 10.1016/j.chemphys.2026.113101
Lingzhi Luo , Yijing Wang , Jiabin Zhou , Xianjie Liu , Quanjun Xiang
Interface microenvironment regulation serves as an effective approach for targeted optimization of interfacial electron transfer. CeO2-supported LCN/CeO2 catalysts in cubic, octahedral, and rod-like morphologies were synthesized, with a focus on their structure-activity relationships and catalytic mechanisms in the oxidation of toluene. Under 1000 ppm toluene and GHSV 30000 mL·g−1·h−1, octahedral LCN/CeO2-o showed highest activity (T50 = 215 °C, T90 = 232 °C). This superiority was attributed to its larger specific surface area, higher Ce3+/Ce4+ ratio, abundant adsorbed oxygen species, and strong interfacial interaction between LCN and octahedral CeO2. This work provides a feasible morphology-oriented strategy for the rational design of high-efficiency catalysts for VOC oxidation.
{"title":"Morphology-driven tailoring of CeO2 supports: steering interface electronic structure and oxygen dynamics of LaCo0.8Ni0.2O3 for enhanced toluene oxidation","authors":"Lingzhi Luo , Yijing Wang , Jiabin Zhou , Xianjie Liu , Quanjun Xiang","doi":"10.1016/j.chemphys.2026.113101","DOIUrl":"10.1016/j.chemphys.2026.113101","url":null,"abstract":"<div><div>Interface microenvironment regulation serves as an effective approach for targeted optimization of interfacial electron transfer. CeO<sub>2</sub>-supported LCN/CeO<sub>2</sub> catalysts in cubic, octahedral, and rod-like morphologies were synthesized, with a focus on their structure-activity relationships and catalytic mechanisms in the oxidation of toluene. Under 1000 ppm toluene and GHSV 30000 mL·g<sup>−1</sup>·h<sup>−1</sup>, octahedral LCN/CeO<sub>2</sub>-o showed highest activity (T<sub>50</sub> = 215 °C, T<sub>90</sub> = 232 °C). This superiority was attributed to its larger specific surface area, higher Ce<sup>3+</sup>/Ce<sup>4+</sup> ratio, abundant adsorbed oxygen species, and strong interfacial interaction between LCN and octahedral CeO<sub>2</sub>. This work provides a feasible morphology-oriented strategy for the rational design of high-efficiency catalysts for VOC oxidation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"605 ","pages":"Article 113101"},"PeriodicalIF":2.4,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146070894","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}
Pub Date : 2026-05-01Epub Date: 2026-01-10DOI: 10.1016/j.chemphys.2026.113087
Zegang Wang, Jiacai Chen, Yuli Di, Hongcheng Luo, Jifeng Liu
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.
{"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 (Mn<sup>2+</sup>, Fe<sup>2+</sup>, Co<sup>2+</sup>, Ni<sup>2+</sup>, Cu<sup>2+</sup>) toward three Schiff base-benzene ligands (mSBB, dSBB and tSBB). Mn<sup>2+</sup>, Fe<sup>2+</sup>, Co<sup>2+</sup> and Ni<sup>2+</sup> can adopt both benzene-proximal mode and imine-proximal binding mode, whereas Cu<sup>2+</sup> 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 Cu<sup>2+</sup>-mSBB structure incorporated into an elastomer demonstrates that the strong Cu<sup>2+</sup>-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}
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.
利用相对论组态相互作用（RCI）和相对论畸变波（RDW）技术，结合分析等离子体筛选（APS）势，研究了致密等离子体对类he C V离子光谱特性和电子冲击激发碰撞强度的影响。研究了不同电子密度和温度下等离子体屏蔽对类氦铯离子原子结构参数和辐射特性的影响。我们还研究了致密等离子体环境对离子球内类he cv离子基态热力学压力的影响。此外，我们还研究了等离子体筛选对跃迁1s2 1so1, 1so1,3P1碰撞强度的影响。我们的计算结果与美国国家标准与技术研究院（NIST）的数值和实验结果吻合良好。目前的结果将有利于实验室和天体物理等离子体的建模和诊断。
{"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 1s<sup>2 1</sup>S<sub>0</sub>⟶1s2p <sup>1</sup><sup>,</sup><sup>3</sup>P<sub>1</sub> 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}
Pub Date : 2026-05-01Epub Date: 2026-01-12DOI: 10.1016/j.chemphys.2026.113088
Dragomir Stanisavljev , Annette Fiona Taylor , Itana Nuša Bubanja
The role of surface tension in developing oxidation branch of the Bray-Liebhafsky (BL) oscillatory reaction was investigated. When initiated, its jump-like rate is inhibited by the concentration of the main oxidant showing that it is not solely controlled by chemical processes. It is found that this peculiar rate may be discussed from the perspective of the changes of surface tension of water, caused by main reactants. Obtained results support the idea that gas nucleation (i.e. heterogeneous effects) plays an important role in BL dynamics. Additionally, coupling between nucleation and chemical reactions is perceived from the formalism of non-equilibrium thermodynamics.
{"title":"The role of surface tension on development of oxidation bursts in the self-organizing Bray-Liebhafsky reaction","authors":"Dragomir Stanisavljev , Annette Fiona Taylor , Itana Nuša Bubanja","doi":"10.1016/j.chemphys.2026.113088","DOIUrl":"10.1016/j.chemphys.2026.113088","url":null,"abstract":"<div><div>The role of surface tension in developing oxidation branch of the Bray-Liebhafsky (BL) oscillatory reaction was investigated. When initiated, its jump-like rate is inhibited by the concentration of the main oxidant showing that it is not solely controlled by chemical processes. It is found that this peculiar rate may be discussed from the perspective of the changes of surface tension of water, caused by main reactants. Obtained results support the idea that gas nucleation (<em>i.e.</em> heterogeneous effects) plays an important role in BL dynamics. Additionally, coupling between nucleation and chemical reactions is perceived from the formalism of non-equilibrium thermodynamics.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113088"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974262","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}
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.
{"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-<em>b</em>]quinazoline in solutions and films using UV–Vis spectroscopy. The energy gap (E<sub>gap</sub>) 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 E<sub>gap</sub> 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-<em>b</em>]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 E<sub>gap</sub> 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}
Pub Date : 2026-05-01Epub Date: 2026-01-26DOI: 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
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 CO (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.
{"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 X<sub>6</sub> and X<sub>4</sub>Y<sub>2</sub> (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 Ag<sub>4</sub>Ni<sub>2</sub>-MUA1, Cu<sub>4</sub>Ni<sub>2</sub>-MUA1 and Cu<sub>4</sub>Au<sub>2</sub>-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}
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