Journal of Computational Chemistry最新文献

{"title":"Tuning Hydrogen Bond Strength in GC (WC), GC* (HG), and GC+ (HG) Base Pairs via Substituents: An Interacting Quantum Atoms Analysis","authors":"F. Pakzad,&nbsp;K. Eskandari","doi":"10.1002/jcc.70224","DOIUrl":"https://doi.org/10.1002/jcc.70224","url":null,"abstract":"<div>\u0000 \u0000 <p>Precise control over DNA stability and interactions is crucial for successful gene editing technologies. To achieve this, a detailed understanding of individual hydrogen bonds within GC (Watson-Crick) and GC*/GC⁺ (Hoogsteen) base pairs is essential, particularly regarding how strategic substitution of these base pairs modulates their strength and, ultimately, DNA stability. Leveraging the atomic-resolution capabilities of interacting quantum atoms (IQA) and interacting quantum fragments (IQF) analyses, this study investigates the impact of substituent position and electronic nature on individual hydrogen bond strengths in substituted GC (WC), GC* (HG) and GC⁺ (HG) base pairs. Our results reveal how the electronic properties of substituents and their specific location on the base pairs significantly influence the forces governing atomic interactions, ultimately impacting the strength of individual hydrogen bonds within GC (WC), GC* (HG) and GC⁺ (HG) base pairs. While IQA highlights the importance of classical interactions in stabilizing hydrogen bonds, IQF analysis, taking a more holistic perspective, reveals a more significant role for electron sharing, highlighting the intricate dance between these forces in shaping DNA stability. Furthermore, GC⁺ (HG) base pairs consistently exhibit stronger inter-fragment interactions compared to GC (WC) and GC* (HG) base pairs, consistent with their higher energy binding energies. The primary reason for the enhanced stability of the GC⁺ (HG) base pairs compared to the GC (WC) and GC* (HG) base pairs is that cytosine has added a proton to the Hoogsteen geometry, leading to strong inter-fragment interactions. By contrast, GC* (HG) geometries are substantially less favorable than GC (WC) and GC⁺ (HG) geometries. GC* (HG) base pairs consistently show weaker inter-fragment interactions compared to GC (WC) and GC⁺ (HG) bases. This reduction in stability is attributed to the substitution of the cytosine amino group with its imino tautomeric form at the electron-donating site of hydrogen bond <i>a</i>, which leads to a decrease in electron-donating ability and the polarity of the N<span></span>H bond. Our findings demonstrate the feasibility of tuning the interactions within GC (WC), GC* (HG) and GC⁺ (HG) base pairs through strategic substitution, offering a powerful tool for manipulating DNA stability, function, and interactions with other molecules.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144935083","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":"Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory","authors":"Kevin O. Pérez-Becerra,&nbsp;Jesús N. Pedroza-Montero,&nbsp;Mark R. Pederson,&nbsp;Luis I. Hernández-Segura,&nbsp;Andreas M. Köster","doi":"10.1002/jcc.70210","DOIUrl":"https://doi.org/10.1002/jcc.70210","url":null,"abstract":"<p>A hybrid diagonal approximation (HDA) for time-dependent auxiliary density functional theory (TD-ADFT) is presented. This newly implemented method allows the use of global and range-separated hybrid functionals in TD-ADFT for the calculation of vertical excitation energies and corresponding oscillator strengths. To preserve the exceptional computational efficiency and low-order scaling of TD-ADFT, only the diagonal elements of exact exchange are included in the TD-ADFT matrices. For singlet excitations, this approximation reaches accuracies comparable to four-center electron repulsion integral (ERI) implementations, albeit with a fraction of the computational cost. For triplet excitations, larger deviations are found with the HDA. Despite additional integral calculations, the low-order scaling of TD-ADFT is preserved with the HDA. We explain this by the intact index alignment between the ERIs and the excitation vectors, which remains unaltered in TD-ADFT with the HDA.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70210","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144927529","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":"Electrostatic Potentials at Nuclei for Atoms From Z = 1 to Z = 54 Using the aHGBSP1-5 Basis Set","authors":"Milan R. Milovanović,&nbsp;Jane S. Murray","doi":"10.1002/jcc.70223","DOIUrl":"https://doi.org/10.1002/jcc.70223","url":null,"abstract":"<div>\u0000 \u0000 <p>The electrostatic potential at the nucleus of an atom, whether it be in the free state or in a neutral molecule or in an ionic molecular species, is qualitatively a characteristic property of the atom. It changes remarkably little from one molecular environment to another. As has been shown earlier by Politzer, the energies of atoms and molecules can be expressed both rigorously and approximately in terms of the electrostatic potentials at their nuclei. These findings support the validity of the atoms-in-molecules concept; however, without boundaries. This has been further substantiated in recent papers where the authors have shown that the electrostatic potential created by the electrons of all of the other atoms at a particular nucleus in a molecular species, not including those associated with that particular atom itself, is almost identical in magnitude to the potential due to the other nuclei. However, as has been shown by Gadre and Suresh, small differences in the electrostatic potentials at nuclei for interacting atoms in noncovalent interactions have been correlated with their interaction energies. Thus, finding ways to compute these beyond the main group elements is imperative for further exploration. Because of the importance of electrostatic potential at nuclei, in this paper are reported first, for comparison purposes, the electrostatic potentials at nuclei for atoms from Z = 1 to Z = 36 (hydrogen to krypton) using four density functional methods and the 6–311 + G(3df,2p) basis set and then for Z = 1 to Z = 54 (hydrogen to xenon) using six methods and the aHGBSP1-5 basis set. The values are presented and graphically displayed and discussed.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144927530","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":"In-Medium Similarity Renormalization Group Approach for Closed-Shell Atoms","authors":"Tsogbayar Tsednee,&nbsp;Aliakbar Sepehri,&nbsp;Mark R. Hoffmann","doi":"10.1002/jcc.70186","DOIUrl":"https://doi.org/10.1002/jcc.70186","url":null,"abstract":"<div>\u0000 \u0000 <p>The in-medium similarity renormalization group (IMSRG) approach, based on a continuous unitary transformation, has been applied to closed-shell atoms. The flow equation, which is derived for the Hamiltonian, has been solved along with imaginary-time or White generators using the fourth-order Runge-Kutta and Magnus expansion methods. The behavior of the flow as a function of step size was investigated carefully. Our findings for ground state energy for the <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>He</mtext>\u0000 </mrow>\u0000 <annotation>$$ mathrm{He} $$</annotation>\u0000 </semantics></math> and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mtext>Ne</mtext>\u0000 </mrow>\u0000 <annotation>$$ mathrm{Ne} $$</annotation>\u0000 </semantics></math> atoms from the IMSRG calculation are close to those obtained with full configuration interaction. Moreover, it has been observed that the IMSRG calculation based on the Magnus expansion approach, coupled with the White generator, requires the fewest steps to converge.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144910153","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":"Fisher Information Density Functional Theory","authors":"Á. Nagy","doi":"10.1002/jcc.70215","DOIUrl":"https://doi.org/10.1002/jcc.70215","url":null,"abstract":"<p>According to the density functional theory, the density contains sufficient information to compute the value of any observable. It is shown that the Fisher information density also includes this knowledge. The Fisher information density functional theory is constructed. The variational principle is extended to the energy as a functional of the Fisher information density. Hohenberg-Kohn-like theorems are shown to be valid.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70215","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144894418","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":"Effects of Halogenations and Conformational Isomers on Positron Binding in Halogenated Hydrocarbons","authors":"Miu Ashiba,&nbsp;Daisuke Yoshida,&nbsp;Yukiumi Kita,&nbsp;Tomomi Shimazaki,&nbsp;Toshiyuki Takayanagi,&nbsp;Masanori Tachikawa","doi":"10.1002/jcc.70217","DOIUrl":"https://doi.org/10.1002/jcc.70217","url":null,"abstract":"<div>\u0000 \u0000 <p>We studied isomeric conformer effects on the positron affinity (PA) of halogenated hydrocarbons using density functional theory combined with the electron–positron correlation-polarization potential (CPP) model. PA values are computed for 75 halogenated hydrocarbons, including fluorine (F), chlorine (Cl), and bromine (Br) derivatives of methane, ethylene, and ethane molecules. The positive PA values can be described by a linear combination of the dipole moment and polarizability of parent molecules. For Cl-substituted methane derivatives, PA increased with the number of Cl substitutions. Such a trend is consistent with the increase in the polarizability of the Cl-substituted methane derivatives. For Cl-substituted ethylene derivatives, PA differences among C₂H₂Cl₂ isomers (PA(<i>cis</i>-C₂H₂Cl₂) &gt; PA(1,1-C₂H₂Cl₂) &gt; PA(<i>trans</i>-C₂H₂Cl₂)) correlated well with the dipole moments of the respective parent isomers. The isosurfaces of positronic density in the <i>cis</i> isomer revealed that the positron is localized near the halogen atoms, whereas those in the <i>trans</i> isomer are more diffusive due to the spatial separation of the 2 Cl atoms. While a similar overall feature of positron density is observed in Br-substituted C₂H₂Br₂ species, positron densities of C₂H₂Br₂ are more contracted than those of C₂H₂Cl₂, reflecting that PA(Br) &gt; PA(Cl) due to polarizability differences. These tendencies are also found in halogenated ethane species.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144888476","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":"Energetics of Tetrel, Pnicogen, and Hydrogen Bonds in Microhydrated Clusters of CO2 and N2O","authors":"Thufail M. Ismail,&nbsp;Ayush Shivhare,&nbsp;Pookkottu K. Sajith,&nbsp;Milind M. Deshmukh","doi":"10.1002/jcc.70214","DOIUrl":"https://doi.org/10.1002/jcc.70214","url":null,"abstract":"<div>\u0000 \u0000 <p>In this study, the noncovalent interactions present in microhydrated clusters of the isoelectronic molecules viz. CO₂ and N₂O were investigated by evaluating the energy of individual noncovalent interactions and cooperative contributions using the molecular tailoring approach-based (MTA-based) method. The molecular electrostatic potential (MESP) analysis revealed that CO₂ acts as a better electron acceptor due to a more pronounced electron-deficient region on its C-atom, compared to the central N-atom of N₂O. The energies of the individual tetrel bonds (TBs), pnicogen bonds (PBs), and hydrogen bonds (HBs) observed in CO₂…water and N₂O…water in the dimeric clusters calculated using the MTA-based method align well with the MESP results. As the number of water molecules increases (<i>n</i> = 1–5), the most stable configurations reveal that CO₂ and N₂O preferentially interact with cyclic water clusters, indicating that water…water HBs dominate energetically over CO₂…water and N₂O…water interactions in larger clusters. This is clearly evident from the higher values of water…water HB energies (4.72–9.67 kcal/mol in CO₂(H₂O)_n and 4.50–9.35 kcal/mol in N₂O(H₂O)_n) calculated at the MP2/aug-cc-pVTZ level as compared to the CO₂…water and N₂O…water interactions (range of 0.31–4.05 kcal/mol and 0.04–3.28 kcal/mol, respectively). Based on the calculated energies and cooperative contributions by the MTA-based method, the order of interaction strength in these microhydrated clusters follows: HB in water…water &gt; TB in CO₂…water &gt; PB in N₂O…water &gt; H<span></span>OH…N of (N₂O) HB &gt; H<span></span>OH…O of (CO₂) HB &gt; H<span></span>OH…O of (N₂O) HB. We wish to emphasize here that the present study is the first systematic attempt to establish an energetic hierarchy among various HBs, TBs, and PBs, thereby providing deeper insight into the microhydration networks of two atmospherically relevant isoelectronic molecules. These findings are expected to be crucial for elucidating the subtle interplay of noncovalent interactions in atmospheric and related environments.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144869889","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":"The 2,4,6,8-Tetramethylhomotropyliumdication","authors":"Matthias Bremer","doi":"10.1002/jcc.70218","DOIUrl":"https://doi.org/10.1002/jcc.70218","url":null,"abstract":"<div>\u0000 \u0000 <p>In 1976 George A. Olah et al. synthesized the Hückel-aromatic 1,3,5,7-tetramethylcyclo-octatetraene dication <b>3</b> under stable ion conditions. As observed by NMR spectroscopy, <b>3</b> rearranges at −20°C to the 1,3,5,7-tetramethylbicyclo[3.3.0]-dication <b>5</b>. This is an unexpected result that has not been commented upon in the original papers or considered in the literature for half a century. We propose a mechanism for the rearrangement of <b>3</b> to <b>5</b> and discuss the relative instability of the latter with respect to the isomeric 2,4,6,8-tetramethylbicyclo[3.3.0]dication <b>6</b>. The unknown isomeric dication <b>6</b> is predicted to be 34.4 kcal mol⁻¹ lower in energy than <b>5</b> and 40.9 kcal mol⁻¹ lower in energy than <b>3</b>.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144881350","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":"Strongly Correlated Electronic Structure of Some Graphene Nano Ribbons and Nano Flakes","authors":"Suryoday Prodhan,&nbsp;S. Ramasesha","doi":"10.1002/jcc.70216","DOIUrl":"https://doi.org/10.1002/jcc.70216","url":null,"abstract":"<div>\u0000 \u0000 <p>An electronic structure study of carbon-based materials has become essential in recent times, as they emerge as promising materials for organic molecular devices. The active electrons residing in the π-molecular orbitals of these systems are strongly correlated, rendering the simple molecular orbital (MO) picture inadequate to accurately capture their electronic properties. The Pariser-Parr-Pople model, which incorporates long-range electron–electron repulsions, is the electronic model of choice for studying these systems. In this mini-review, we introduce the model Hamiltonian and discuss modern numerical methods such as the exact diagonalization and the highly accurate density matrix renormalization group (DMRG) methods, both of which are commonly employed to probe this model. We present our findings on organic molecules like pyrene, triphenylene, benzopyrene, perylene, 1,12-benzoperylene, coronene, and ovalene, considered as graphene nano flakes (GNFs), along with representative graphene nano ribbons (GNRs) such as 2-ZGNR, 3-ZGNR, 5-AGNR and 6-AGNR (Z for zigzag and A for armchair edges), as well as polychrysene and fused azulene. For GNFs, we examine fluorescence properties, singlet fission, and triplet-triplet annihilation in the context of organic light-emitting diodes and organic photovoltaic devices, based on the energies of the low-lying states. Our studies also reveal that previous predictions made using effective one-electron models regarding ZGNRs and AGNRs with <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mn>3</mn>\u0000 <mi>p</mi>\u0000 <mo>+</mo>\u0000 <mn>2</mn>\u0000 </mrow>\u0000 <annotation>$$ 3p+2 $$</annotation>\u0000 </semantics></math> (where <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <mi>p</mi>\u0000 </mrow>\u0000 <annotation>$$ p $$</annotation>\u0000 </semantics></math> is an integer) dimer bonds across the width are incorrect. We further find that narrow ZGNRs, in the polymer limit, can exhibit a high-spin ground state, contradicting the one-electron picture of edge magnetism predicting a zero-spin ground state. Additionally, we predict that fused azulene structures, which may form along the grain boundaries of graphene layers, can exhibit a high-spin ground state in the polymer limit.</p>\u0000 </div>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144869854","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":"Molecular Excitons and Plasmons in Acenes and Their Radical Cations","authors":"Anna M. Weidlich,&nbsp;Andreas Dreuw","doi":"10.1002/jcc.70211","DOIUrl":"https://doi.org/10.1002/jcc.70211","url":null,"abstract":"<p>For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exciton size (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>d</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>e</mi>\u0000 <mi>x</mi>\u0000 <mi>c</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {d}_{exc} $$</annotation>\u0000 </semantics></math>), hole and electron size (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>σ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>h</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {sigma}_h $$</annotation>\u0000 </semantics></math> and <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>σ</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>e</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {sigma}_e $$</annotation>\u0000 </semantics></math>) and correlation coefficient (<span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msub>\u0000 <mrow>\u0000 <mi>R</mi>\u0000 </mrow>\u0000 <mrow>\u0000 <mi>e</mi>\u0000 <mi>h</mi>\u0000 </mrow>\u0000 </msub>\u0000 </mrow>\u0000 <annotation>$$ {R}_{eh} $$</annotation>\u0000 </semantics></math>) of excited states of acenes and acene cations are investigated using TD-DFT at the TDA/CAM-B3LYP/6-311G* level, with a focus on their development with increasing acene length. Furthermore, employing a previously established approach, it is shown that the electronic structure of the ¹B_b and ²B_b states of neutral and cationic anthracene can be understood as molecular plasmons.</p>","PeriodicalId":188,"journal":{"name":"Journal of Computational Chemistry","volume":"46 23","pages":""},"PeriodicalIF":4.8,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.70211","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144861876","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}