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About This Journal
The International Journal of Quantum Chemistry features an exciting mix of comprehensive reviews, instructive tutorials, visionary perspectives, and high-impact rapid communications and full papers that represent the entire field of quantum chemistry and molecular quantum mechanics, from theory to simulations and applications. A leading source of developments in quantum chemistry, we have published breakthroughs in theoretical and mathematical chemistry since 1967.
On the Cover
Comparative ONIOM modeling of 1,3-butadiene polymerization using Nd(III) and Gd(III) Ziegler–Natta catalyst systems
-  25 November 2023
Theoretical investigation of Ziegler–Natta catalysts based on Nd(III) and Gd(III). Comparative QC study of the elementary acts of initiation and growth of a polymer chain. Structural and thermodynamic characteristics of the polymerization were obtained. The higher stereospecificity of the catalyst based on Gd(III) is justified. Reduced activity of Gd(III) active sites is due to the higher activation energy.
Structural, elastic, mechanical, electronic, and magnetic properties of In2NbX6 (X = Cl, Br) variant perovskites
-  23 November 2023
Variant perovskites have got a great research interest in the present decade. To be part of this interest, we have carried out an investigation on unexplored variant perovskites In2NbX6 (X = Cl, Br) for its possible potential applications. The crystals of both the variant perovskites are thermodynamically and mechanically stable. Due to half metallic nature, these compounds can be used in spintronic based applications.
Topological descriptors, entropy measures and NMR spectral predictions for nanoporous graphenes with annulene pores
-  22 November 2023
Degree-based and Szeged-type topological descriptors play a central role in facilitating the prediction of physico-chemical properties of nanostructures. These topological descriptors and entropies are computed based on the edge contributions while vertex partition techniques are employed to predict 13C and proton NMR spectral patterns. These techniques serve as essential tools for the structural elucidation of nanoporous graphene materials.
Lowest electronic states of neutral and ionic LiN
-  21 November 2023
A highly accurate explicitly correlated multi-reference configuration interaction (MRCI-F12) method has been employed to determine the potential energy curve, charge-transfer properties, and spectroscopic constants of the ground and low-lying excited states of neutral and ionic LiN diatomic molecule.
Tuning the hydrogen storage capacity of MOF-650 by Mg2+/Ca2+ substitution and B, N co-doped atoms: Grand canonical Monte Carlo simulation and periodic density functional theory
-  17 November 2023
The following is a list of the most cited articles based on citations published in the last three years, according to CrossRef.
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
-  4 July 2013
Jaguar is an ab initio quantum chemical program particularly suitable for applications in life and materials sciences. This work presents a comprehensive overview of the program's features and applications for the first time in its 20-year history. In addition, the review contains Jaguar timing benchmarks and discusses directions for future development of the program.
TD‐DFT benchmarks: A review
-  9 April 2013
Time-dependent density functional theory has become the most widely used tool to investigate excited state properties. However, the selection of an adequate exchange-correlation functional remains a major issue. In this review, the results obtained through recent benchmarks are summarized and several properties considered: vertical and adiabatic transition energies, dipoles, geometries, oscillator strengths, and vibrational signatures. The review concludes with a set of general guidelines for active practitioners.
A diagnostic for determining the quality of single‐reference electron correlation methods
-  1/8 April 1989
Constructing high-dimensional neural network potentials: A tutorial review
-  6 March 2015
In this tutorial review, a method to construct high-dimensional interatomic potentials employing artificial neural networks is reviewed. This approach allows one to carry out molecular dynamics simulations of large systems containing thousands of atoms with close to first-principles accuracy and has been applied successfully to a number of different systems including metals, semiconductors, oxides, and molecular clusters. A strong focus of the review is on practical aspects of constructing these potentials.
A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximation
-  March 1976