Journal of Molecular Modeling最新文献

{"title":"Low-temperature oxidation of methane mediated by Al-doped ZnO cluster and nanowire: a first-principles investigation","authors":"Mehdi D. Esrafili","doi":"10.1007/s00894-024-06168-9","DOIUrl":"10.1007/s00894-024-06168-9","url":null,"abstract":"<div><h3>Context</h3><p>First-principles calculations are performed to investigate the catalytic oxidation of methane by using N₂O as an oxidizing agent over aluminum (Al)-doped Zn₁₂O₁₂ cluster and (Zn₁₂O₁₂)₂ nanowire. The impact of Al impurity on the geometry, electronic structure, and surface reactivity of Zn₁₂O₁₂ and (Zn₁₂O₁₂)₂ is thoroughly studied. Our study demonstrates that Al-doped ZnO systems have a better adsorption ability than the corresponding pristine counterparts. It is found that N₂O molecule is initially decomposed on the Al site to provide the N₂ molecule, and an Al–O intermediate which is an active species for the CH₄ oxidation. The conversion of CH₄ into CH₃OH over AlZn₁₁O₁₂ and (AlZn₁₁O₁₂)₂ requires an activation energy of 0.45 and 0.29 eV, respectively, indicating it can be easily performed at normal temperatures. Besides, the overoxidation of methanol into formaldehyde cannot take place over the AlZn₁₁O₁₂ and (AlZn₁₁O₁₂)₂, due to the high energy barrier needed to dissociate C–H bond of the CH₃O intermediate.</p><h3>Method</h3><p>Dispersion-corrected density functional theory calculations were performed through GGA-PBE exchange–correlation functional combined with a numerical double-ζ plus polarization (DNP) basis set as implemented in DMol³. To include the relativistic effects of core electrons of Zn atoms, DFT-semicore pseudopotentials were adopted. The DFT + D scheme proposed by Grimme was used to involve weak dispersion interactions within the DFT calculations. The reaction energy paths were generated by the minimum energy path calculations using the NEB method.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142387182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Introducing KICK-MEP: exploring potential energy surfaces in systems with significant non-covalent interactions","authors":"Williams García-Argote,&nbsp;Lina Ruiz,&nbsp;Diego Inostroza,&nbsp;Carlos Cardenas,&nbsp;Osvaldo Yañez,&nbsp;William Tiznado","doi":"10.1007/s00894-024-06155-0","DOIUrl":"10.1007/s00894-024-06155-0","url":null,"abstract":"<div><h3>Context</h3><p>Exploring potential energy surfaces (PES) is fundamental in computational chemistry, as it provides insights into the relationship between molecular energy, geometry, and chemical reactivity. We introduce Kick-MEP, a hybrid method for exploring the PES of atomic and molecular clusters, particularly those dominated by non-covalent interactions. Kick-MEP computes the Coulomb integral between the maximum and minimum electrostatic potential values on a 0.001 a.u. electron density isosurface for two interacting fragments. This approach efficiently estimates interaction energies and selects low-energy configurations at reduced computational cost. Kick-MEP was evaluated on silicon-lithium clusters, water clusters, and thymol encapsulated within Cucurbit[7]uril, consistently identifying the lowest energy structures, including global minima and relevant local minima.</p><h3>Methods</h3><p>Kick-MEP generates an initial population of molecular structures using the stochastic Kick algorithm, which combines two molecular fragments (A and B). The molecular electrostatic potential (MEP) values on a 0.001 a.u. electron density isosurface for each fragment are used to compute the Coulomb integral between them. Structures with the lowest Coulomb integral are selected and refined through gradient-based optimization and DFT calculations at the PBE0-D3/Def2-TZVP level. Molecular docking simulations for the thymol-Cucurbit[7]uril complex using AutoDock Vina were performed for benchmarking. Kick-MEP was validated across different molecular systems, demonstrating its effectiveness in identifying the lowest energy structures, including global minima and relevant local minima, while maintaining a low computational cost.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142387181","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unimolecular isomerizations of C6H6•+ radical cations: a computational study","authors":"Kiew S. Kharnaior,&nbsp;Asit K. Chandra,&nbsp;R. H. Duncan Lyngdoh","doi":"10.1007/s00894-024-06148-z","DOIUrl":"10.1007/s00894-024-06148-z","url":null,"abstract":"<div><h3>Concept</h3><p>Eighteen concerted isomerization reactions of various C₆H₆^•+ radical cation (RC) species are studied and found to proceed via well-defined transition states, whose relative positions along the reaction pathway generally agree with Hammond’s postulate. From the barrier heights, the rate coefficients of these reactions are estimated by using transition state theory, and the activation energies are computed. Through combination among themselves, these 18 isomerizations yielded 15 multi-step conversion routes of various C₆H₆^•+ species to the lowest energy benzene radical cation isomer <b>1</b>, which routes are compared.</p><h3>Methods</h3><p>Use is made of DFT with the B3LYP and M06-2X functionals, along with the CBS-QB3 approach to arrive at better energies. From the barrier heights for each of the concerted reactions, canonical transition state theory was applied to evaluate rate coefficients <i>k</i> over the temperature range 200–500 K. The Arrhenius activation energies were computed using the plot of ln <i>k</i> vs. 1/<i>T</i>.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370679","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Non-covalent interactions and charge transfer in the CO(_{2}) activation by low-valent group 14 complexes","authors":"Carlos Castillo-Orellana,&nbsp;Esteban Vöhringer-Martinez,&nbsp;Nery Villegas-Escobar","doi":"10.1007/s00894-024-06150-5","DOIUrl":"10.1007/s00894-024-06150-5","url":null,"abstract":"&lt;div&gt;&lt;h3&gt;Context&lt;/h3&gt;&lt;p&gt;The CO&lt;span&gt;(_{2})&lt;/span&gt; activation by low-valent group 14 catalysts encompasses the rupture of varied covalent bonds in a single transition state through a concerted pathway. The bond between the central main group atom and the hydride in the complex is elongated to trigger the formation of the C–H bond with CO&lt;span&gt;(_{2})&lt;/span&gt; accompanied by the concomitant formation of the E–O bond between the complex and CO&lt;span&gt;(_{2})&lt;/span&gt; to lead the corresponding formate product. Prior studies have established that besides the apolar nature of CO&lt;span&gt;(_{2})&lt;/span&gt;, its initial interaction with the complex is primarily governed by electrostatic interactions. Notably, other stabilizing interactions and the transfer of charge between catalysts and CO&lt;span&gt;(_{2})&lt;/span&gt; during the initial phases of the reaction have been ignored. In this study, we have quantified the non-covalent interactions and charge transfer that facilitate the activation of CO&lt;span&gt;(_{2})&lt;/span&gt; by group 14 main group complex. Our findings indicate that electrostatic interactions predominantly stabilize the complex and CO&lt;span&gt;(_{2})&lt;/span&gt; in the reactant region. However, induction energy becomes the main stabilizing force as the reaction progresses towards the transition state, surpassing electrostatics. Induction contributes about 50% to the stabilization at the transition state, followed by electrostatics (40%) and dispersion interactions (10%). Atomic charges calculated with the minimal basis iterative stockholder (MBIS) method reveal larger charge transfer for the back-side reaction path in which CO&lt;span&gt;(_{2})&lt;/span&gt; approaches the catalysts in contrast to the front-side approach. Notably, it was discovered that a minor initial bending of CO&lt;span&gt;(_{2})&lt;/span&gt; to approximately &lt;span&gt;(176^circ )&lt;/span&gt; initiates the charge transfer process for all systems. Furthermore, our investigation of group 14 elements demonstrates a systematic reduction in both activation energies and charge transfer to CO&lt;span&gt;(_{2})&lt;/span&gt; while descending in group 14.&lt;/p&gt;&lt;h3&gt;Methods&lt;/h3&gt;&lt;p&gt;All studied reactions were characterized along the reaction coordinate obtained with the intrinsic reaction coordinate (IRC) methodology at the M06-2X/6-31 g(d,p) level of theory. Gibbs free energy in toluene was computed using electronic energies at the DLPNO-CCSD(T)/cc-pVTZ-SSD(E) level of theory. Vibrational and translational entropy corrections were applied to provide a more accurate description of the obtained Gibbs free energies. To better characterize the changes in the reaction coordinate for all reactions, the reaction force analysis (RFA) has been employed. It enables the partition of the reaction coordinate into the reactant, transition state, and product regions where different stages of the mechanism occur. A detailed characterization of the main non-covalent driving forces in the initial stages of the activation of CO&lt;span&gt;(_{2})&lt;/span&gt; by low-valent group 14 complexes was perfo","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370675","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"How to search for and reveal a hidden intermediate? The ELF topological description of non-synchronicity in double proton transfer reactions under oriented external electric field","authors":"Vanessa Labet,&nbsp;Antoine Geoffroy-Neveux,&nbsp;Mohammad Esmaïl Alikhani","doi":"10.1007/s00894-024-06163-0","DOIUrl":"10.1007/s00894-024-06163-0","url":null,"abstract":"<div><h3>Context</h3><p>The nature of double intermolecular proton transfer was studied with the ELF topological approach in two model dimers (the formic acid homodimer and the 1,2,3-triazole–guanidine heterodimer) under an oriented external electric field. It has been shown that each of the two dimers can have either a one-step (one transition state structure) or two-step (two transition state structures) reaction path, depending on the intensity and orientation of the external electric field. The presence of a singularly broad shoulder (plateau in the case of homodimer and plateau-like for heterodimer) around the formal transition state structure results from the strong asynchronicity of the reaction. A careful ELF topological analysis of the nature of protons, hydride (localized) or roaming (delocalized) proton, along the reaction path allowed us to unambiguously classify the one-step mechanisms governing the double-proton transfer reactions into three distinct classes: (1) concerted-synchronous, when two events (roaming proton regions) completely overlap, (2) concerted-asynchronous, when two events (roaming proton regions) partially overlap, and (3) two-stage one-step non-concerted, when two roaming proton regions are separated by a “hidden intermediate region”. All the structures belonging to this separatrix region are of the zwitterion form.</p><h3>Methods</h3><p>Geometry optimization of the stationary points on the potential energy surface was performed using density functional theory—wB97XD functional—in combination with the 6–311+ +G(2d, 2p) basis set for all the atoms. All first-principles calculations were performed using the Gaussian 09 quantum chemical packages. We also used the electron localization function (ELF) to reveal the nature of the proton along the reaction path: a bound proton (hydride) becomes a roaming proton (carrying a tiny negative charge ≈ 0.3 e) exchanging with two adjacent atoms via two attractors (topological critical points with (3, − 3) signature). The ELF analyses were performed using the TopMod package.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370678","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal","authors":"Geanso M. de Moura,&nbsp;Mateus R. Lage,&nbsp;Adenilson Santos,&nbsp;Rodrigo Gester,&nbsp;Stanislav R. Stoyanov,&nbsp;Tarciso Andrade-Filho","doi":"10.1007/s00894-024-06110-z","DOIUrl":"10.1007/s00894-024-06110-z","url":null,"abstract":"<div><h3>Context</h3><p>We perform density functional theory calculations to study the dependence of the structural and electronic properties of the amino acid sarcosine crystal structure on hydrostatic pressure application. The results are analyzed and compared with the available experimental data. Our findings indicate that the crystal structure and properties of sarcosine calculated using the Grimme dispersion-corrected PBE functional (PBE-D3) best agree with the available experimental results under hydrostatic pressure of up to 3.7 GPa. Critical structural rearrangements, such as unit cell compression, head-to-tail compression, and molecular rotations, are investigated and elucidated in the context of experimental findings. Band gap energy tuning and density of state shifts indicative of band dispersion are presented concerning the structural changes arising from the elevated pressure. The calculated properties indicate that sarcosine holds great promise for application in electronic devices that involve pressure-induced structural changes.</p><h3>Methods</h3><p>Three widely used generalized gradient approximation functionals—PBE, PBEsol, and revPBE—are employed with Grimme’s D3 dispersion correction. The non-local van der Waals density functional vdW-DF is also evaluated. The calculations are performed using the projector-augmented wave method in the Quantum Espresso software suite. The geometry optimization results are visualized using VMD. The Multiwfn and NCIPlot programs are used for wavefunction and intermolecular interaction analyses.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11452461/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370676","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method","authors":"Majid Malek,&nbsp;Mohammad Danaie","doi":"10.1007/s00894-024-06166-x","DOIUrl":"10.1007/s00894-024-06166-x","url":null,"abstract":"<div><h3>Context</h3><p>Photodetectors utilizing donor/acceptor (D/A) molecules have the capacity to detect light through molecular interactions between a donor and an acceptor molecule. These devices leverage electronic or optical changes within molecules when exposed to light, resulting in observable modifications. The unique properties of photodetectors with D/A molecules make them valuable tools in various fields, including molecular electronics. This paper presents the modeling and simulation of a single-molecule photodetector based on a D/A molecule configuration. The acceptor molecule used is N-doped C60 fullerene, while the donor molecule is B-doped C60 fullerene. Initially, simulations were conducted at zero bias voltage to determine the energy and states of the bipartite molecule. Subsequently, the system’s Hamiltonian was computed based on these results. The self-consistent field method (SCF) and optical self-energy coefficients were employed for modeling. Finally, the current–voltage curve of the device was derived for various input light frequencies. The simulation and modeling results demonstrated that the device exhibited negative differential resistances at bias voltages of 0.33 V, 1.58 V, and − 0.93 V, depending on the input light frequency. Furthermore, the designed device demonstrated the ability to detect and absorb waves with different frequencies. The number of current peaks in the current–voltage curve varied with by altering the number of optical modes.</p><h3>Methods</h3><p>The computational work was conducted using the software package of Atomistix ToolKit (ATK-2018.06) and MATLAB code. The calculations were based on the density functional theory (DFT) approach and the self-consistent field method, specifically the non-equilibrium Green function (NEGF). The exchange correlation function was investigated using the generalized gradient approximation (GGA) proposed by Perdew, Burke, and Ernzerhof (PBE). For the calculations, we employed the double-ζ plus polarization (DZP) basis set. Initially, the structures of N doped-C60-σ-B-doped-C60 molecule underwent optimization using the DFT approach implemented in the ATK package. This optimization process allowed us to extract the parameters of the molecule. Subsequently, we utilized the NEGF formalism in MATLAB software to model and simulate photodetector based on the optimized molecule. We calculated important features of the photodetector, such as photocurrent, and compared the performance of the photodetector using photons with energies of 2 and 3 eV.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370677","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach","authors":"Bastien Courbière,&nbsp;Julien Pilmé","doi":"10.1007/s00894-024-06144-3","DOIUrl":"10.1007/s00894-024-06144-3","url":null,"abstract":"<div><h3>Context</h3><p>In a proof-of-concept study, we explore how a combined approach using the topology of the electron localization function (ELF) and the condensed dual descriptor (DD) function can guide the optimal orientation between reactants and mimic the potential energy surfaces of molecular systems at the beginning of the chemical pathway. The DD has been chosen for its ability to evaluate the regioselectivity of neutral and soft species and to potentially mimic the interaction energy obtained from the mutual interactions between nucleophilic and electrophilic regions of the building blocks under perturbative theory.</p><h3>Method</h3><p>Our method has been illustrated with examples in which the optimal orientation of several systems can be successfully identified. The limitations of the presented model in predicting chemical reactivity are outlined in particular the influence of the selected condensation scheme.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00894-024-06144-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363929","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Cooperativity and halonium transfer in the ternary NCI···CH3I···−CN halogen-bonded complex: An ab initio gas phase study","authors":"Rubén D. Parra","doi":"10.1007/s00894-024-06160-3","DOIUrl":"10.1007/s00894-024-06160-3","url":null,"abstract":"<div><h3>Context</h3><p>The strength and nature of the two halogen bonds in the NCI···CH₃I···⁻CN halogen-bonded ternary complex are studied in the gas phase via ab initio calculations. Different indicators of halogen bond strength were employed to examine the interactions including geometries, complexation energies, Natural Bond Order (NBO) Wiberg bond indices, and Atoms in Molecules (AIM)-based charge density topological properties. The results show that the halogen bond is strong and partly covalent in nature when CH₃I donates the halogen bond, but weak and noncovalent in nature when CH₃I accepts the halogen bond. Significant halogen bond cooperativity emerges in the ternary complex relative to the corresponding heterodimer complexes, NCI···CH₃I and CH₃I···⁻CN, respectively. For example, the CCSD(T) complexation energy of the ternary complex (-18.27 kcal/mol) is about twice the sum of the complexation energies of the component dimers (-9.54 kcal/mol). The halonium transfer reaction that converts the ternary complex into an equivalent one was also investigated. The electronic barrier for the halonium transfer was calculated to be 6.70 kcal/mol at the CCSD(T) level. Although the MP2 level underestimates and the MP3 overestimates the barrier, their calculated MP2.5 average barrier (6.44 kcal/mol) is close to that of the more robust CCSD(T) level. Insights on the halonium ion transfer reaction was obtained by examining the reaction energy and force profiles along the intrinsic reaction coordinate, IRC. The corresponding evolution of other properties such as bond lengths, Wiberg bond indices, and Mulliken charges provides specific insight on the extent of structural rearrangements and electronic redistribution throughout the entire IRC space.</p><h3>Methods</h3><p>The MP2 method was used for geometry optimizations. Energy calculations were performed using the CCSD(T) method. The aug-cc-pVTZ basis set was employed for all atoms other than iodine for which the aug-cc-pVTZ-PP basis set was used instead.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00894-024-06160-3.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363928","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities","authors":"Yilin Zhao,&nbsp;Dongbo Zhao,&nbsp;Shubin Liu,&nbsp;Chunying Rong,&nbsp;Paul W. Ayers","doi":"10.1007/s00894-024-06162-1","DOIUrl":"10.1007/s00894-024-06162-1","url":null,"abstract":"<div><h3>\u0000 <b>Context</b>\u0000 </h3><p>We rationalize the excellent performance of information-theoretic descriptors for predicting atomic and molecular polarizabilities. It seems that descriptors which capture information about the change in valence-shell structure, especially the relative Fisher information measures, are particularly useful. Using this, we can rationalize why the <i>G</i>3 form of the relative Fisher information, which measures the deviation of effective nuclear charge between an atom-in-a-molecule and the reference pro-atom, is especially effective as a predictor of molecular polarizability.</p><h3>\u0000 <b>Methods</b>\u0000 </h3><p>There are no methods used in this paper, which relies on mathematical derivation and analysis.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"30 11","pages":""},"PeriodicalIF":2.1,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s00894-024-06162-1.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363930","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}