ReviewInternational journal of molecular sciences2023
Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials.
Review in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Article
- Synthesis of new pyrazolo[3,4-d]pyrimidines as potential mutant EGFR/HER2 and Bcl2 inhibitors: anticancer evaluation, DFT, molecular docking and ADME studies.BMC chemistry · 2026Article
- Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing Functions.Journal of chemical theory and computation · 2026Article
- Decoding Drug Discovery: Exploring A-to-Z In Silico Methods for Beginners.Applied biochemistry and biotechnology · 2025Review
- Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs.Molecules (Basel, Switzerland) · 2024Article
- Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SOJournal of molecular modeling · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
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Abstract
Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a very effective thermodynamic variable that is increasingly used to generate new materials or alter the properties of existing ones. As computational approaches designed to simulate the solid state are normally tuned using structural data at ambient pressure, applying them to high-pressure issues is a highly challenging test of their validity from a computational standpoint. However, the use of quantum chemical calculations, typically at the level of density functional theory (DFT), has repeatedly been shown to be a great tool that can be used to both predict properties that can be later confirmed by experimenters and to explain, at the molecular level, the observations of high-pressure experiments. This article's main goal is to compile, analyze, and synthesize the findings of works addressing the use of DFT in the context of molecular crystals subjected to high-pressure conditions in order to give a general overview of the possibilities offered by these state-of-the-art calculations.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.