INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY国际量子化学杂志
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY(英文缩写 INT J QUANTUM CHEM),ISSN 0020-7608,eISSN 1097-461X,中文译名:国际量子化学杂志 是一本学术期刊。本页汇总该期刊的最新影响因子、分区信息以及最新收录于 PubMed 的文献,帮助您快速了解期刊全貌。
发文量统计区间：2025-09-27 至 2026-09-27，按本站收录文献的发表日期统计。
期刊介绍
历年影响因子趋势
| JCR 数据年份 | 影响因子 | JCR 分区 |
|---|---|---|
| 2021 | 2.437 | Q2 |
| 2022 | 2.200 | Q2 |
| 2023 | 2.300 | Q2 |
| 2024 | 2.000 | Q2 |
| 2025 | 2.700 | Q2 |
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 最新收录文献
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1. Graphical Approach to Interpreting and Efficiently Evaluating Geminal Wavefunctions.
PMID:日期:2025-01-05We consider wavefunctions built from antisymmetrized products of two-electron wavefunctions (geminals), which is arguably the simplest extension of the antisymmetrized product of one-electron wavefunctions (orbitals) (i.e., a Slater determinant). Extensive use of geminals in wavefunctions has been limited by their high cost stemming from the many combinations of the two-electron basis functions (orbital pairs) used to build the geminals. When evaluating the overlap of the APG wavefunction with an orthogonal Slater determinant, this cost can be interpreted as the cost of evaluating the permanent, resulting from the symmetry with respect to the interchange of orbital pairs, and the cost of assigning the occupied orbitals to the orbital pairs of the wavefunction. Focusing on the latter, we present a graphical interpretation of the Slater determinant and utilize the maximum weighted matching algorithm to estimate the combination of orbital pairs with the largest contribution to the overlap. Then, the cost due to partitioning the occupied orbitals in the overlap is reduced from to . Computational results show that many of these combinations are not necessary to obtain an accurate solution to the wavefunction. Because the APG wavefunction is the most general of the geminal wavefunctions, this approach can be applied to any of the simpler geminal wavefunction ansätze. In fact, this approach may even be extended to generalized quasiparticle wavefunctions, opening the door to tractable wavefunctions built using components of arbitrary numbers of electrons, not just two electrons.
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2. Quantitative structure-properties relationship analysis of Eigen-value-based indices using COVID-19 drugs structure.
PMID:日期:2023-02-15Topological indices are an important method for understanding the fundamental topology of chemical structures. Quantitative structure properties relationship (QSPR) is an analytical approach for breaking down a molecule into a sequence of numerical values that describe the chemical and physical characteristics of the molecule. In this article, we have developed the QSPR analysis between eigenvalue-based topological indices and physical properties of COVID-19 drugs to predict the significance level of eigenvalue based indices. We have to use MATLAB for the computation of indices and SPSS for analysis. We show that positive interia index, signless Laplacian Estrada index and Randić energy are the best predictors of molar reactivity, polar surface area and molecular weight, respectively.
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3. Understanding Proton Transfer in Non-aqueous Biopolymers based on Helical Peptides: A Quantum Mechanical Study.
PMID:日期:2022-10-05Histidine (an imidazole-based amino acid) is a promising building block for short aromatic peptides containing a proton donor/acceptor moiety. Previous studies have shown that polyalanine helical peptides substituted at regular intervals with histidine residues exhibit both structural stability as well as high proton affinity and high conductivity. Here, we present first-principle calculations of non-aqueous histidine-containing 3-, α- and π-helices and show that they are able to form hydrogen-bonded networks mimicking proton wires that have the ability to shuttle protons via the Grotthuss shuttling mechanism. The formation of these wires enhances the stability of the helices, and our structural characterizations confirm that the secondary structures are conserved despite distortions of the backbones. In all cases, the helices exhibit high proton affinity and proton transfer barriers on the order of 1~4 kcal/mol. Zero-point energy calculations suggest that for these systems, ground state vibrational energy can provide enough energy to cross the proton transport energy barrier. Additionally, molecular dynamics results suggests that the protons are transported unidirectionally through the wire at a rate of approximately 2 Å every 20 fs. These results demonstrate that efficient deprotonation-controlled proton wires can be formed using non-aqueous histidine-containing helical peptides.
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4. Accelerating the theoretical study of Li-polysulfide adsorption on single-atom catalysts via machine learning approaches.
PMID:日期:2022-09-05Li-S batteries are a promising alternative to Li-ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li-polysulfide (LiPS) shuttling. Computational screening of LiPS adsorption on single-atom catalyst (SAC) substrates is of great aid to the design of Li-S batteries which are robust against the LiPS shuttling from the cathode to the anode and the electrolyte. To facilitate this process, we develop a machine learning (ML) protocol to accelerate the systematic mapping of dominant local energy minima found with calculations based on the density functional theory (DFT), and, in turn, fast screening of LiPS adsorption properties on SACs. We first validate the approach by probing the potential energy surface for LiPS adsorbed on graphene decorated with a Fe-N-C SAC. We identify minima whose binding energies are better or on par with the one previously reported in the literature. We then move to analyze the adsorption trends on Zn-N-C SAC and observe similar adsorption strength and behavior with the Fe-N-C SAC, highlighting the good predictive power of our protocol. Our approach offers a comprehensive and computationally efficient alternative to conventional approaches studying LiPS adsorption.
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5. Distance based and bond additive topological indices of certain repurposed antiviral drug compounds tested for treating COVID-19.
PMID:日期:2021-05-15The entire world is struggling to control the spread of coronavirus (COVID-19) as there are no proper drugs for treating the disease. Under clinical trials, some of the repurposed antiviral drugs have been applied to COVID-19 patients and reported the efficacy of the drugs with the diverse inferences. Molecular topology has been developed in recent years as an influential approach for drug design and discovery in which molecules that are structurally related show similar pharmacological properties. It permits a purely mathematical description of the molecular structure so that in the development of identification of new drugs can be found through adequate topological indices. In this paper, we study the structural properties of the several antiviral drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, remdesivir, theaflavin, nafamostat, camostat, umifenovir and bevacizumab by considering the distance and bond measures of chemical compounds. Our quantitative values of the topological indices are extremely useful in the recent development of designing new drugs for COVID-19.
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6. Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients.
PMID:日期:2021-05-05The spread of novel virus SARS-CoV-2, well known as COVID-19 has become a major health issue currently which has turned up to a pandemic worldwide. The treatment recommendations are variable. Lack of appropriate medication has worsened the disease. On the basis of prior research, scientists are testing drugs based on medical therapies for SARS and MERS. Many drugs which include lopinavir, ritonavir and thalidomide are listed in the new recommendations. A topological index is a type of molecular descriptor that simply defines numerical values associated with the molecular structure of a compound that is effectively used in modeling many physicochemical properties in numerous quantitative structure-property/activity relationship (QSPR/QSAR) studies. In this study, several degree-based and neighborhood degree sum-based topological indices for several antiviral drugs were investigated by using a -polynomial and neighborhood -polynomial methods. In addition, a QSPR was established between the various topological indices and various physicochemical properties of these antiviral drugs along with remdesivir, chloroquine, hydroxychloroquine and theaflavin was performed in order to assess the efficacy of the calculated topological indices. The obtained results reveal that topological indices under study have strong correlation with the physicochemical characteristics of the potential antiviral drugs. A biological activity (pIC50) of these compounds were also investigated by using multiple linear regressions (MLR) analysis.
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7. {"_":"Exponentially correlated Hylleraas-configuration interaction non-relativistic energy of the S ground state of the helium atom.","sup":["1"]}
PMID:日期:2021-02-15A generalization of the Hylleraas-Configuration Interaction method (Hy-CI) first proposed by Wang, et al., the Exponentially Correlated Hylleraas-Configuration Interaction method (E-Hy-CI) in which the single of an Hy-CI wave function is generalized to a form of the generic type , is explored. This type of correlation, suggested by Hirshfelder in 1960, has the right behavior both in the vicinity of the cusp as goes to 0 and as goes to infinity; this work explores whether wave functions containing both linear and exponential factors converge more rapidly than either one alone. The method of calculation of the two-electron E-Hy-CI kinetic energy and electron repulsion integrals in a stable and efficient way using recursion relations is discussed, and the relevant formulas are given. The convergence of the E-Hy-CI wave function expansion is compared with that of the Hy-CI wave function without exponential correlation factors, demonstrating both convergence acceleration and an improvement in the accuracy for the same basis. This makes the application of the E-Hy-CI method to systems with > 4, for which this formalism with at most a single factor per term leads to solvable integrals, very promising. E-Hy-CI method variational calculations with up to 10080 expansion terms are reported for the ground state of the neutral helium atom, with a resultant nonrelativistic energy of -2.9037 2437 7034 1195 9831 1084 hartree for the best expansion.
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8. Unique continuation for the magnetic Schrödinger equation.
PMID:日期:2020-04-15The unique-continuation property from sets of positive measure is here proven for the many-body magnetic Schrödinger equation. This property guarantees that if a solution of the Schrödinger equation vanishes on a set of positive measure, then it is identically zero. We explicitly consider potentials written as sums of either one-body or two-body functions, typical for Hamiltonians in many-body quantum mechanics. As a special case, we are able to treat atomic and molecular Hamiltonians. The unique-continuation property plays an important role in density-functional theories, which underpins its relevance in quantum chemistry.
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9. Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation.
PMID:日期:2020-03-15In the modeling of spin-crossing reactions, it has become popular to directly explore the spin-adiabatic surfaces. Specifically, through constructing spin-adiabatic states from a two-state Hamiltonian (with spin-orbit coupling matrix elements) at each geometry, one can readily employ advanced geometry optimization algorithms to acquire a "transition state" structure, where the spin crossing occurs. In this work, we report the implementation of a fully-variational spin-adiabatic approach based on Kohn-Sham density functional theory spin states (sharing the same set of molecular orbitals) and the Breit-Pauli one-electron spin-orbit operator. For three model spin-crossing reactions [predissociation of NO, singlet-triplet conversion in CH, and CO addition to Fe(CO)], the spin-crossing points were obtained. Our results also indicated the Breit-Pauli one-electron spin-orbit coupling can vary significantly along the reaction pathway on the spin-adiabatic energy surface. On the other hand, due to the restriction that low-spin and high-spin states share the same set of molecular orbitals, the acquired spin-adiabatic energy surface shows a cusp (i.e. a first-order discontinuity) at the crossing point, which prevents the use of standard geometry optimization algorithms to pinpoint the crossing point. An extension with this restriction removed is being developed to achieve the smoothness of spin-adiabatic surfaces.
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10. Immersive virtual reality in computational chemistry: Applications to the analysis of QM and MM data.
PMID:日期:2016-11-15The role of Virtual Reality (VR) tools in molecular sciences is analyzed in this contribution through the presentation of the Caffeine software to the quantum chemistry community. Caffeine, developed at Scuola Normale Superiore, is specifically tailored for molecular representation and data visualization with VR systems, such as VR theaters and helmets. Usefulness and advantages that can be gained by exploiting VR are here reported, considering few examples specifically selected to illustrate different level of theory and molecular representation.