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About This Journal
The Int. Journal of Quantum Chemistry publishes an exciting mix of comprehensive reviews, instructive tutorials, visionary perspectives, and full papers that represent the gamut of the field of quantum chemistry, from theory to simulations to applications.
On the Cover
Articles
Accuracy of expectation values of one‐electron operators obtained from Hartree–Fock wavefunctions expanded using Lambda functions
- 23 September 2023
Graphical Abstract
The number of significant figures (SF) of the cusp condition (CC) is approximately half that of the Hartree–Fock total energy (TE). The SFs of expectation values of the other one-electron properties are also smaller than for the TE.
A first‐principles investigation into the rational design of Sn‐halide perovskite materials as an alternative to Pb‐based perovskites
- 14 September 2023
Graphical Abstract
Mixed cation based hybrid halide perovskite (ABX3) semiconducting materials have been studied by employing density functional theory formalism. Tolerance and octahedral factors indicate the structural stability of the studied materials. Neagative values of formation energy indicates their thermodynamic stability. Observed band gap values and high optical absorption in the visible range of electromagnetic spectrum manifest their potential to become suitable materials for photovoltaic applications.
State‐selected photo‐recombination cross sections of H‐like ions in the KLL resonant energy range
- 13 September 2023
Graphical Abstract
The total and partial cross sections of PR are calculated for the H-like ions with electron energies covering KLL resonant region. The results show that the shape of the partial PR cross sections strongly depends on the recombined final state, where the partial cross-section shape exhibits obvious asymmetry. Moreover, the eigenphase was provided for each PR channel as an important scattering parameter, which can be used to study the time delay of the scattering process.
Verbenone‐based push–pull chromophores with giant first hyperpolarizabilities: A new structure–property correlation study
- 9 September 2023
Graphical Abstract
Novel chromophores Ch1–8 based verbenone bridge were designed and systematically investigated using the BLA theory, two states model and SOS model. Chromophores Ch1–Ch8 exhibited distinct features in two-dimensional second order NLO responses, and the strong electro-optical Pockels effect and optical rectification responses.
The performance of hybrid and F12/F12c explicitly correlated coupled cluster methods for use in anharmonic vibrational frequency computations
- 8 September 2023
Graphical Abstract
The three components of the Taylor series approximation are computed via the F12-TcCRDZ approach with the harmonics from F12-TcCR while the cubic and quartic terms are computed with F12-DZ. This method produces accurate results with relatively low computational cost.
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
- 2110-2142
- 4 July 2013
Graphical Abstract
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
- 2019-2039
- 9 April 2013
Graphical Abstract
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
- 199-207
- 1/8 April 1989
Constructing high-dimensional neural network potentials: A tutorial review
- 1032-1050
- 6 March 2015
Graphical Abstract
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.
