International Journal of Quantum Chemistry最新文献

{"title":"First-Principles Study of the Electronic Properties of Hachimoji-DNA Bases","authors":"Mashari Alangari,&nbsp;Hashem Mohammad","doi":"10.1002/qua.70058","DOIUrl":"https://doi.org/10.1002/qua.70058","url":null,"abstract":"<p>Synthetic nucleobases, such as Hachimoji-DNA, hold promise for advancing molecular electronics due to their electronic properties. This study investigates the electronic characteristics of Hachimoji-DNA nucleobases, focusing on their ionization potentials and transmission properties and how these compare with conventional DNA bases. Computational methods, primarily B3LYP/6-31++G(d,p), were employed to determine ionization energies. The results demonstrate the potential of Hachimoji-DNA to expand the scope of sequence selection for nucleic acid-based electronic devices, highlighting its adaptability and unique electronic behavior. These insights contribute to a deeper understanding of synthetic biomolecules in electronics, laying the groundwork for future exploration of their role in molecular electronics.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.70058","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144085084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Theoretical Investigation on the Cross-Slip Conditions of <110> Screw Dislocations in L12 Ni3Al at Finite Temperatures","authors":"Yufeng Wen,&nbsp;Zhangli Lai,&nbsp;Xianshi Zeng,&nbsp;Zongbo Li,&nbsp;Lili Liu","doi":"10.1002/qua.70049","DOIUrl":"https://doi.org/10.1002/qua.70049","url":null,"abstract":"<div>\u0000 \u0000 <p>The influence of temperature on the cross-slip conditions of &lt;110&gt; superpartial dislocations from the {111} glide plane to the {001} cube plane was investigated based on the elastic constants and generalized stacking fault energies of L1₂ Ni₃Al at temperatures up to 1500 K obtained by the combination of first-principles calculation with quasiharmonic approximation. The obtained values in this study are in agreement with available theoretical and experimental data. The results show that the relative stability of antiphase boundary (APB) to superlattice intrinsic stacking fault (SISF) on the {111} plane, the cross-slip driving force of 1/2&lt;110&gt; screw superpartials from {111} to the {001}, and the activation enthalpy required for cross-slip from {111} to {001} decrease with increasing temperature, and the APB remains stable against SISF on the {111} plane within the temperature range from 0 to 1500 K. The present results are helpful for better understanding the anomalous yield behavior of L1₂ Ni₃Al.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 11","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144085083","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}

{"title":"Exploring Particular Electronic and Optical Properties of CsLnZnTe3 Compounds (Ln = Dy, Er, ho, and tb), Promising Phosphors for Solar Photovoltaics and Optoelectronics: A Theoretical Study","authors":"Mehvish Fatima,&nbsp;Mahpara Ghazanfar,&nbsp;Shagufta Rasool,&nbsp;Sikander Azam,&nbsp;Gh. Eid","doi":"10.1002/qua.70053","DOIUrl":"https://doi.org/10.1002/qua.70053","url":null,"abstract":"<div>\u0000 \u0000 <p>Zinc telluride serves as a versatile semiconductor with a broad band gap, used in many applications. The structural and optoelectronic properties of CsDyZnTe₃, CsErZnTe₃, CsHoZnTe₃, and CsTbZnTe₃ compounds have been investigated using the full potential linear augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT). All the physical properties like band structures and optical properties were calculated using the GGA + U potential. The calculated band gaps for CsDyZnTe₃, CsErZnTe₃, CsHoZnTe₃, and CsTbZnTe₃ compounds are 1.348, 1.670, 1.342, and 1.887 eV for spin-up and 0.099, 0.122, 0.098, and 0.138 eV for spin-down states, respectively, which indicates that the investigated materials are narrow band gap materials as well as direct band gap nature. When considering applications in visible light, the wider band gap materials, such as CsErZnTe₃ and CsTbZnTe₃, hold potential for utilization in light-emitting diodes (LEDs) that emit light in the visible spectrum (blue to violet region). In addition, the density of states and optical properties such as absorption coefficient, real and imaginary parts of the dielectric function, reflectivity, energy loss function, and refractive index are also calculated. There is no absorption in the infrared region; absorption starts in the visible region and increases as energy increases and reaches a maximum in the ultraviolet region. There is very small energy loss in the visible region, so the investigated material can be used in visible light applications. The reflectivity of the investigated materials is very small, which may be due to the transparent behavior of the materials in the UV region, so these compounds can be used as transparent materials.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 10","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143944474","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}

{"title":"Aucubin as a Natural Therapeutic and Optical Material: A Computational Study on Its Structural, Spectroscopic, and Photonic Properties","authors":"Gaurav Jadav,&nbsp;Sandhya Dodia,&nbsp;Pradhumansinh Kher,&nbsp;Priyank Shah,&nbsp;Dharmesh Kataria,&nbsp;Ranjan C. Khunt,&nbsp;D. K. Dhruv,&nbsp;Bharat Kataria,&nbsp;Vaibhav Bhatt,&nbsp;J. H. Markna","doi":"10.1002/qua.70054","DOIUrl":"https://doi.org/10.1002/qua.70054","url":null,"abstract":"<div>\u0000 \u0000 <p>The structural and electronic properties of Aucubin, a bioactive iridoid glycoside, were thoroughly investigated using Density Functional Theory (DFT) with the B3LYP functional and the 6-311++G(d,p) basis set. Geometry optimization, energy computations, and electronic characteristics were determined, yielding an ultimate energy value of −1261.3556 Hartree. Natural atomic charges (NAC), frontier molecular orbitals (FMO), and molecular electrostatic potential (MEP) maps were examined to elucidate the compound's reactivity and stability. Additionally, simulation-based spectroscopic analyses, including FTIR, UV–Vis, and NMR, were performed to characterize the vibrational and electronic transitions of Aucubin. The findings indicate a narrow HOMO-LUMO gap (0.16189 a.u.), suggesting significant chemical reactivity and potential applicability in photonic communication devices. This comprehensive study enhances our understanding of Aucubin's structural and electronic properties, paving the way for future applications in pharmaceutical and photonic fields.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 10","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938847","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}

{"title":"Theoretical Study of Be2+·(N2)n Clusters (n = 1–4): Structural Configurations, Binding Energies, and Electrostatic Interactions","authors":"Mohammed I. Alomari,&nbsp;Jamal N. Dawoud,&nbsp;Taher S. Ababneh,&nbsp;Eyad A. Younes,&nbsp;Samer M. Hamzeh","doi":"10.1002/qua.70057","DOIUrl":"https://doi.org/10.1002/qua.70057","url":null,"abstract":"<div>\u0000 \u0000 <p>The structures and binding energies of the Be²⁺·(N₂)_n complexes have been determined utilizing the CCSD/aug-cc-pVTZ computational method. For the mono- and di-ligated complexes, a linear configuration was observed, while tri- and tetra-ligated complexes exhibited trigonal planar and tetrahedral geometries, respectively. The sequential bond dissociation energies for these complexes were calculated, revealing a specific hierarchy: Be²⁺·N₂ &gt; Be²⁺·(N₂)₂ &gt; Be²⁺·(N₂)₃ &gt; Be²⁺·(N₂)₄. This sequence corresponds to the variations in the strength of the ion-quadrupole interaction energies present in these complexes. Bond analysis of these complexes indicates that <i>σ</i>-donation is the primary factor influencing the observed trend in the sequential bond dissociation energies.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 10","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143938848","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}

{"title":"Automatized Platform for Bandgap Optimization in Diarylethene Derivatives via Structural Substitutions","authors":"Edoardo Fabbrini,&nbsp;Linh Thi Hoai Nguyen,&nbsp;Yasuhide Fukumoto,&nbsp;Yu Kaneko,&nbsp;Pierluigi Cesana","doi":"10.1002/qua.70052","DOIUrl":"https://doi.org/10.1002/qua.70052","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents an automated framework for discovering Diarylethene derivatives with specific HOMO-LUMO bandgaps by integrating first-principles calculations with evolutionary optimization algorithms. We develop a protocol for performing automatic, parallel Density Functional Theory calculations using Turbomole, enabled by the Atomic Simulation Environment Python wrapper. This integration allows for fully autonomous evolutionary searches, removing the need for human intervention. To evaluate our platform, we conduct searches within the chemical space of Diarylethene using two optimization strategies: A “local” strategy, which explores local neighborhoods, and a “glocal” strategy, which combines local exploration with memory of past achievements.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 10","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-05-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143930358","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}

{"title":"Hydrogen Atom Confined in Gaussian Potential: Polarizabilities, Hyperpolarizabilities, and Stark Shifts in an External Electric Field","authors":"Zhi Ling Zhou,&nbsp;Xiao Hu Ji,&nbsp;Henry E. Montgomery Jr.,&nbsp;Yew Kam Ho,&nbsp;Aihua Liu,&nbsp;Li Guang Jiao","doi":"10.1002/qua.70051","DOIUrl":"https://doi.org/10.1002/qua.70051","url":null,"abstract":"<div>\u0000 \u0000 <p>The dipole polarizability and hyperpolarizability of the hydrogen atom confined in spherical Gaussian potential under the influence of an external electric field are calculated within the sum-over-states framework, where all system eigenenergies and wave functions are obtained using the generalized pseudospectral method. It is interestingly found that the Gaussian potential produces a stronger suppression effect on the hyperpolarizability than on the polarizability, especially at moderate values of confinement radius. By analyzing the second- and fourth-order energy corrections for the ground state of the hydrogen atom under an external electric field, we define the maximal electric field strength where the perturbation approximation of the field–atom interaction is applicable. Based on the accurate ground state energies, polarizabilities, and hyperpolarizabilities, as well as the corresponding <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>Z</mi>\u0000 </mrow>\u0000 <annotation>$$ Z $$</annotation>\u0000 </semantics></math>-scaling laws, the Stark shifts of hydrogenic ions confined in Gaussian potentials are estimated over a wide range of confinement radius and potential depth.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 9","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143871611","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}

{"title":"A New Design Strategy for Constructing Powerful Cage Energetic Compounds With Low Sensitivity: The Combination of a Nitrogen-Rich Cage, Nitro Groups, and Amino Groups Based on a One-Step Reaction With the Perfect Atomic Efficiency","authors":"Jing Lv,&nbsp;Guanchen Dong,&nbsp;Zusheng Hang,&nbsp;Weihua Zhu,&nbsp;Qiong Wu,&nbsp;Linghua Tan","doi":"10.1002/qua.70050","DOIUrl":"https://doi.org/10.1002/qua.70050","url":null,"abstract":"<div>\u0000 \u0000 <p>In the present study, a novel strategy for constructing new cage energetic compounds with both high energy and low sensitivity was proposed. That is to use a 3D nitrogen-rich cage compound as the core parent molecule to set the basis for obtaining high energy, followed by the introduction of a moderate number of nitro groups into the cage, which are linked with the carbon atoms to further improve the energy without increasing the sensitivity obviously and controlling the reaction difficulty caused by too many nitro groups as low as possible. The amino groups were introduced into the structure also to adjust the balance of energy and sensitivity. Finally, more importantly, the formation of nitrogen-rich cage and the introduction of nitro/amino groups were achieved synchronously by a typical and attractive one-step reaction (The Diels–Alder reaction) which possesses 100% atomic efficiency. Based on this strategy, six series of amino-substituted nitrogen-rich azoles were used as the dienes to react with different dienophiles like tetranitroethylene (TNE) to form the final cage products. From the theoretical investigation results, five optimal compounds (PA0, PB0, PC0, PE0, PE1) with low reaction energy barrier (11.2–31.6 kcal/mol) may set the high energy of CL-20 and low sensitivity of TNT together, and have been screened out as new advanced energetic compounds successfully. This study may provide a new feasible strategy and a unique perspective for developing new advanced energetic compounds.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 9","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143856939","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}

{"title":"Critical Stability of a Model Two-Electron System With Tunable Interelectronic Repulsion","authors":"Mariusz Pawlak,&nbsp;Santanu Mondal,&nbsp;Anjan Sadhukhan,&nbsp;Kalidas Sen,&nbsp;Jayanta K. Saha","doi":"10.1002/qua.70042","DOIUrl":"https://doi.org/10.1002/qua.70042","url":null,"abstract":"<div>\u0000 \u0000 <p>The stability of a model two-electron system with tunable interelectronic repulsion has been explored with respect to a scaling parameter <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>κ</mi>\u0000 </mrow>\u0000 <annotation>$$ kappa $$</annotation>\u0000 </semantics></math>. The complex scaling method within an orbital-based configuration expansion and the Ritz variational method with an explicitly correlated Hylleraas-type basis set are considered for this purpose. An estimation of critical scaling parameter <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>κ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>c</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {kappa}_c $$</annotation>\u0000 </semantics></math>, at which the bound state transforms into a shape resonance state, is reported. The position and width of the quasibound state for <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>κ</mi>\u0000 <mo>&gt;</mo>\u0000 <msub>\u0000 <mrow>\u0000 <mi>κ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>c</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ kappa &gt;{kappa}_c $$</annotation>\u0000 </semantics></math> are calculated by adopting the complex scaling method. The onset of quantum phase transition in the vicinity of <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>κ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>c</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {kappa}_c $$</annotation>\u0000 </semantics></math> is discussed through the estimation of geometrical properties such as radial moments.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 9","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143861702","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}

{"title":"Theoretical Investigations of Intra- and Inter- Interactions of Wogonin and Wogonoside","authors":"Xiong Li,&nbsp;Renli Xu,&nbsp;Gang Li,&nbsp;Jiadong Xie,&nbsp;Chenjun Hu,&nbsp;Mingyue Xia,&nbsp;Tao Yang","doi":"10.1002/qua.70048","DOIUrl":"https://doi.org/10.1002/qua.70048","url":null,"abstract":"<div>\u0000 \u0000 <p>Wogonin and wogonoside are derived from the traditional Chinese medicine Scutellaria baicalensis. Due to their various biological activities, the research on their various properties has simulated great interest. In this work, we systematically and theoretically studied the intra- and inter- interactions of wogonin and wogonoside. For intra- interactions, their details were exhibited with the help of IRI, BO, and LOL-π. To predict inter-interactions, the results of ESP, van der Waals potential, and hydrogen and hydrophobic interactions were shown. Our meaningful research results will provide theoretical guidance for more efficient utilization of wogonin and wogonoside for corresponding studies, and will help confirm the structure–activity relationship, an essential topic nowadays, of these two molecules.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"125 9","pages":""},"PeriodicalIF":2.3,"publicationDate":"2025-04-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143845908","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}