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Journal of Theoretical and Computational Chemistry is a peer-reviewed journal published by World Scientific, covering Advanced Chemical Physics Studies, Spectroscopy and Quantum Chemical Studies, Photochemistry and Electron Transfer Studies.
| Publisher | World Scientific |
|---|---|
| Reference style | Superscript numbered (World Scientific) Superscript — small raised numerals in the text 1. Smith, A., Jones, B. & Lee, C. A representative article title. Journal of Theoretical and Computational Chemistry 12, 45–58 (2023).
Formats any DOI in the closest standard style — Journal of Theoretical and Computational Chemistry has no published style definition, so this is an approximation. No sign-up. |
| Publishes research in | Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies Photochemistry and Electron Transfer Studies Free Radicals and Antioxidants Computational Drug Discovery Methods |
| ISSN | 0219-6336 |
| h-index | 36 |
| i10-index | 305 |
| Total citations | 11,313 |
| Top institutions publishing here | Sichuan University |
| Journal website | www.worldscinet.com |
| You get | A submission-ready PDF and the editable LaTeX source — ready to submit. |
Citations each year’s papers have accumulated so far — the most recent years are still building up.
Charge preservation is a necessary condition in population analysis. However, one such constraint is not enough to solve the arbitrariness involved in the population analysis such as Hirshfeld population. This arbitrariness results in too small Hirshfeld charges and poor reproducibility of molecular dipolar moments. In this article, the preservation of the molecular dipole moment is…
The Beijing Density Functional (BDF) program package is such a code that can perform nonrelativistic, one-, two-, and four-component relativistic density functional calculations on medium-sized molecular systems with various functionals in most compact and yet sufficient basis set expansions. The mergence of different approaches in a single code facilitates direct and systematic comparisons between different…
The sequence and structure of a large body of proteins are becoming increasingly available. It is desirable to explore mathematical tools for efficient extraction of information from such sources. The principles of graph theory, which was earlier applied in fields such as electrical engineering and computer networks are now being adopted to investigate protein structure,…
Extensions of traditional molecular dynamics to excited electronic states and non-Born–Oppenheimer dynamics are reviewed focusing on applicability to chemical reactions of large molecules, possibly in condensed phases. The latter imposes restrictions on both the level of accuracy of the underlying electronic structure theory and the treatment of nonadiabaticity. This review, therefore, exclusively deals with ab…
In the present investigation, for the first time, we have performed a thorough study about different functionals and basis sets for linear and nonlinear optical (NLO) properties of para-nitroaniline ([Formula: see text]-NA), which is considered as proto-type NLO molecule, among organic NLO materials. There is a dire need of such data base for [Formula: see…
