International Journal of Quantum Chemistry最新文献

{"title":"Hydration Structure and Dynamics of Hg2+ in Aqueous Solution From SCAN-QMCF Molecular Dynamics","authors":"Niko Prasetyo","doi":"10.1002/qua.70223","DOIUrl":"https://doi.org/10.1002/qua.70223","url":null,"abstract":"<div>\u0000 \u0000 <p>Accurately describing the hydration structure and dynamics of <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Hg}}^{2+} $$</annotation>\u0000 </semantics></math> remains challenging for ab initio simulations because relativistic effects, electron correlation, and polarisation lead to a delicate balance between ion–water attraction and ligand mobility. Here, we assessed the SCAN meta-GGA functional with D3BJ dispersion correction within the quantum-mechanical charge-field molecular dynamics (QMCF MD) framework for <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Hg}}^{2+} $$</annotation>\u0000 </semantics></math> hydration, using a 175 ps trajectory with a quantum region spanning the first and second hydration shells. The simulations showed a highly flexible first shell, with coordination numbers fluctuating between 6 and 8 and an average Hg–O distance of 2.38 Å, consistent with neutron diffraction and X-ray absorption benchmarks. The mean residence time of first-shell water molecules is ∼2 ps, indicating rapid ligand exchange events over the present sampling window. The vibrational density of states derived from the Hg–O velocity autocorrelation function exhibits a broad maximum at 301 <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>cm</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mo>−</mo>\u0000 <mn>1</mn>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{cm}}^{-1} $$</annotation>\u0000 </semantics></math>, reflecting fast structural fluctuations of the hydration environment. Overall, the SCAN–QMCF MD results provide a balanced description of coupled structural disorder and exchange dynamics of hydrated <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173884","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":"Hydration Structure and Dynamics of Hg2+ in Aqueous Solution From SCAN-QMCF Molecular Dynamics","authors":"Niko Prasetyo","doi":"10.1002/qua.70223","DOIUrl":"https://doi.org/10.1002/qua.70223","url":null,"abstract":"<div>\u0000 \u0000 <p>Accurately describing the hydration structure and dynamics of <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Hg}}^{2+} $$</annotation>\u0000 </semantics></math> remains challenging for ab initio simulations because relativistic effects, electron correlation, and polarisation lead to a delicate balance between ion–water attraction and ligand mobility. Here, we assessed the SCAN meta-GGA functional with D3BJ dispersion correction within the quantum-mechanical charge-field molecular dynamics (QMCF MD) framework for <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{Hg}}^{2+} $$</annotation>\u0000 </semantics></math> hydration, using a 175 ps trajectory with a quantum region spanning the first and second hydration shells. The simulations showed a highly flexible first shell, with coordination numbers fluctuating between 6 and 8 and an average Hg–O distance of 2.38 Å, consistent with neutron diffraction and X-ray absorption benchmarks. The mean residence time of first-shell water molecules is ∼2 ps, indicating rapid ligand exchange events over the present sampling window. The vibrational density of states derived from the Hg–O velocity autocorrelation function exhibits a broad maximum at 301 <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>cm</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mo>−</mo>\u0000 <mn>1</mn>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 <annotation>$$ {mathrm{cm}}^{-1} $$</annotation>\u0000 </semantics></math>, reflecting fast structural fluctuations of the hydration environment. Overall, the SCAN–QMCF MD results provide a balanced description of coupled structural disorder and exchange dynamics of hydrated <span></span><math>\u0000 <semantics>\u0000 <mrow>\u0000 <msup>\u0000 <mrow>\u0000 <mtext>Hg</mtext>\u0000 </mrow>\u0000 <mrow>\u0000 <mn>2</mn>\u0000 <mo>+</mo>\u0000 </mrow>\u0000 </msup>\u0000 </mrow>\u0000 ","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148173972","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":"First Principles Calculation of the Mechanical and Electrical Properties of η′-(Cu, Co)6Sn5 and η′-(Cu, Co, Ni)6Sn5","authors":"Jiangshan Liu,&nbsp;Jianhua Sheng,&nbsp;Jian Zhao,&nbsp;Senlin Yi,&nbsp;Jikang Yan","doi":"10.1002/qua.70226","DOIUrl":"https://doi.org/10.1002/qua.70226","url":null,"abstract":"<div>\u0000 \u0000 <p>The intermetallic compound η′-Cu₆Sn₅ plays a critical role in the reliability of SAC/Cu solder joints. This study investigates the crystal structure, mechanical properties, and electronic behavior of Co-doped and (Co, Ni) co-doped η′-Cu₆Sn₅ using first-principles calculations. Our results indicate that doping with Co and Ni significantly decreases the formation energy, thereby enhancing the thermodynamic stability of the compound. Mechanically, the doped structures exhibit increased Young's modulus and hardness, alongside reduced elastic anisotropy and improved fracture toughness. Furthermore, the dopants modify the electronic structure by inducing hybridization between the Co-d/Ni-d and Sn-p orbitals. This interaction creates strong chemical bonds and increases the density of states peak near −1.5 eV. Consequently, the incorporation of Co and Ni is predicted to enhance both the mechanical stability and electronic performance of η′-Cu₆Sn₅, making it highly suitable for advanced solder joint applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167138","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":"First Principles Calculation of the Mechanical and Electrical Properties of η′-(Cu, Co)6Sn5 and η′-(Cu, Co, Ni)6Sn5","authors":"Jiangshan Liu,&nbsp;Jianhua Sheng,&nbsp;Jian Zhao,&nbsp;Senlin Yi,&nbsp;Jikang Yan","doi":"10.1002/qua.70226","DOIUrl":"https://doi.org/10.1002/qua.70226","url":null,"abstract":"<div>\u0000 \u0000 <p>The intermetallic compound η′-Cu₆Sn₅ plays a critical role in the reliability of SAC/Cu solder joints. This study investigates the crystal structure, mechanical properties, and electronic behavior of Co-doped and (Co, Ni) co-doped η′-Cu₆Sn₅ using first-principles calculations. Our results indicate that doping with Co and Ni significantly decreases the formation energy, thereby enhancing the thermodynamic stability of the compound. Mechanically, the doped structures exhibit increased Young's modulus and hardness, alongside reduced elastic anisotropy and improved fracture toughness. Furthermore, the dopants modify the electronic structure by inducing hybridization between the Co-d/Ni-d and Sn-p orbitals. This interaction creates strong chemical bonds and increases the density of states peak near −1.5 eV. Consequently, the incorporation of Co and Ni is predicted to enhance both the mechanical stability and electronic performance of η′-Cu₆Sn₅, making it highly suitable for advanced solder joint applications.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167009","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":"Novel Domination-Based Distance Topological Indices for QSPR Modeling of DFT HOMO-LUMO Gaps in Nonlinear Catacondensed Benzenoid Hydrocarbons","authors":"K. Sunitha,&nbsp;G. M. Aswini Pradeepa","doi":"10.1002/qua.70219","DOIUrl":"https://doi.org/10.1002/qua.70219","url":null,"abstract":"<div>\u0000 \u0000 <p>The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap is an important quantum chemical parameter that provides insight into the electronic structure, stability, and reactivity of molecular systems. In this work, domination-based distance topological indices (TI) are introduced and employed in quantitative structure-property relationship (QSPR) modeling to predict density functional theory (DFT)-derived HOMO-LUMO gaps of nonlinear catacondensed benzenoid hydrocarbons (NLCBH) computed at the B3LYP level. The proposed TI are constructed from minimal dominating sets (MDS) of molecular graphs by incorporating distance measures, including diameter and mean distance, evaluated among vertices belonging to each MDS. Linear and multiple linear regression analyses show that TI obtained from MDS configurations establishes a meaningful relationship with the computed DFT energy gaps. In addition, a domination variant called certified monophonic domination is also examined, where TI derived from its MDS yields improved predictive performance compared with the standard MDS framework. These findings suggest that domination-based distance graph invariants provide a useful direction for constructing TI for quantum chemical property prediction.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167148","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":"Enhanced Performance via π-Bridge Alteration in Phenothiazine-Based Novel Donors for Efficient Organic Photovoltaics","authors":"Aliza Jaffar,&nbsp;Muhammad Hanan,&nbsp;Sana Aziz,&nbsp;Areesha Shafique,&nbsp;Waqas Latif,&nbsp;Maryam Hina,&nbsp;Kashif Kamran,&nbsp;Javed Iqbal,&nbsp;Muhammad Shabir Mahr","doi":"10.1002/qua.70220","DOIUrl":"https://doi.org/10.1002/qua.70220","url":null,"abstract":"<div>\u0000 \u0000 <p>Organic solar cells are promising low-cost energy conversion devices as a potential substitute for costly silicon-photovoltaics, but thermal degradation and lower photovoltaic properties of the organic materials severely affect their power conversion efficiency. To enhance their efficiency, we have introduced various π-bridges and acceptor groups to the reference molecule (PDO₂). In the present work five novel molecules, that is, M1–M5 were designed by substituting efficient π-bridges and end group acceptors to develop efficient hole transport materials for high performance organic solar cells. All molecules were optimized using the B3LYP functional at 6-31G (<i>d</i>, <i>p</i>) basis set for all the density functional theory (DFT) calculations. The results indicate significant improvements in the charge transfer, optical, electronic, geometrical, and photovoltaic properties of the newly designed molecules as compared to the reference molecule R. The open-circuit voltage of 0.91 V achieved for the M2 molecule. Other designed molecules also exhibited better optoelectronic and photovoltaic characteristics compared to the reference one. The reported photovoltaic parameters represent theoretical predictions based on DFT-derived electronic properties. The outcomes specify that the designed PDO₂ based donor molecules are promising hole transport materials for improving the performance of organic as well as perovskite solar cells.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167150","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":"Novel Domination-Based Distance Topological Indices for QSPR Modeling of DFT HOMO-LUMO Gaps in Nonlinear Catacondensed Benzenoid Hydrocarbons","authors":"K. Sunitha,&nbsp;G. M. Aswini Pradeepa","doi":"10.1002/qua.70219","DOIUrl":"https://doi.org/10.1002/qua.70219","url":null,"abstract":"<div>\u0000 \u0000 <p>The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) gap is an important quantum chemical parameter that provides insight into the electronic structure, stability, and reactivity of molecular systems. In this work, domination-based distance topological indices (TI) are introduced and employed in quantitative structure-property relationship (QSPR) modeling to predict density functional theory (DFT)-derived HOMO-LUMO gaps of nonlinear catacondensed benzenoid hydrocarbons (NLCBH) computed at the B3LYP level. The proposed TI are constructed from minimal dominating sets (MDS) of molecular graphs by incorporating distance measures, including diameter and mean distance, evaluated among vertices belonging to each MDS. Linear and multiple linear regression analyses show that TI obtained from MDS configurations establishes a meaningful relationship with the computed DFT energy gaps. In addition, a domination variant called certified monophonic domination is also examined, where TI derived from its MDS yields improved predictive performance compared with the standard MDS framework. These findings suggest that domination-based distance graph invariants provide a useful direction for constructing TI for quantum chemical property prediction.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167146","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":"Enhanced Performance via π-Bridge Alteration in Phenothiazine-Based Novel Donors for Efficient Organic Photovoltaics","authors":"Aliza Jaffar,&nbsp;Muhammad Hanan,&nbsp;Sana Aziz,&nbsp;Areesha Shafique,&nbsp;Waqas Latif,&nbsp;Maryam Hina,&nbsp;Kashif Kamran,&nbsp;Javed Iqbal,&nbsp;Muhammad Shabir Mahr","doi":"10.1002/qua.70220","DOIUrl":"https://doi.org/10.1002/qua.70220","url":null,"abstract":"<div>\u0000 \u0000 <p>Organic solar cells are promising low-cost energy conversion devices as a potential substitute for costly silicon-photovoltaics, but thermal degradation and lower photovoltaic properties of the organic materials severely affect their power conversion efficiency. To enhance their efficiency, we have introduced various π-bridges and acceptor groups to the reference molecule (PDO₂). In the present work five novel molecules, that is, M1–M5 were designed by substituting efficient π-bridges and end group acceptors to develop efficient hole transport materials for high performance organic solar cells. All molecules were optimized using the B3LYP functional at 6-31G (<i>d</i>, <i>p</i>) basis set for all the density functional theory (DFT) calculations. The results indicate significant improvements in the charge transfer, optical, electronic, geometrical, and photovoltaic properties of the newly designed molecules as compared to the reference molecule R. The open-circuit voltage of 0.91 V achieved for the M2 molecule. Other designed molecules also exhibited better optoelectronic and photovoltaic characteristics compared to the reference one. The reported photovoltaic parameters represent theoretical predictions based on DFT-derived electronic properties. The outcomes specify that the designed PDO₂ based donor molecules are promising hole transport materials for improving the performance of organic as well as perovskite solar cells.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148167147","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":"Study on Z-Scheme GaN/Hf2CO2 vdW Heterostructural Water Splitting Photocatalyst: First Principles Calculations","authors":"Yifan Ma,&nbsp;Zhen Ma,&nbsp;Shizhuo Wang,&nbsp;Yang Yang,&nbsp;Xuechao Feng,&nbsp;Shiquan Feng","doi":"10.1002/qua.70222","DOIUrl":"https://doi.org/10.1002/qua.70222","url":null,"abstract":"<div>\u0000 \u0000 <p>This study presents systematic first-principles calculations to investigate the structural and photocatalytic properties of GaN/Hf₂CO₂ van der Waals (vdW) heterostructure. Six distinct stacking configurations were constructed, and their structures were optimized and energy calculations were carried out, leading to the identification of the energetically two most stable configurations, AC-stacking and AD-stacking GaN/Hf₂CO₂ heterostructures. Analysis of the electronic properties reveals that both heterostructures are indirect bandgap semiconductors. For both AC-stacking and AD-stacking GaN/Hf₂CO₂ heterostructures, a built-in electric field sets up from GaN layer to Hf₂CO₂ layer due to charge transfer at the interface. This field drives a direct Z-scheme photo-induced carrier transfer pathway for them. The band edge positions of both heterostructures fully span the water redox potentials. Both the AC-stacking and AD-stacking heterostructures exhibit high optical absorption coefficients on the order of 10⁵ cm⁻¹. Furthermore, Gibbs free energy analysis of the oxygen evolution reaction (OER) for AC-stacking and AD-stacking heterostructures confirms that they can promote spontaneous water splitting reaction under illumination. These results demonstrate that the AC-stacking and AD-stacking GaN/Hf₂CO₂ heterostructures are highly promising Z-scheme water splitting photocatalysts.</p>\u0000 </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148174859","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":"","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":"126 11","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148095839","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}