ArticleJournal of molecular modeling2023
On the structural, electronic, and optical properties of L-histidine crystal: a DFT study.
Article in Journal of molecular modeling, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed, 14 citations in OpenAlex.
- Evaluating Pharmacokinetics and Toxicity of Potential Therapeutics Against Enterococcus faecalis in Endodontic Pathologies.Medical science monitor : international medical journal of experimental and clinical research · 2026Article
- What a Difference a Water Molecule Makes-A Combined Experimental/Theoretical Study on 2,3,5-triphenyl-2Molecules (Basel, Switzerland) · 2025Article
- Structural, electronic, NLO, UV-Vis, and vibrational studies of Schiff base liquid crystals TBnA (n = 4-8) via DFT/TD-DFT with alkyl-chain modulation.Journal of molecular modeling · 2025Article
- Synthesis and crystal structure ofActa crystallographica. Section E, Crystallographic communications · 2025Article
- Exploring wide gap semiconductor characteristics inJournal of molecular modeling · 2024Article
- A DFT study of the effect of hydrostatic pressure on the structure and electronic properties of sarcosine crystal.Journal of molecular modeling · 2024Article
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Authors and funding
10 authors at 6 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
contextThe monoclinic L-histidine crystal is critical for protein structure and function and is also found in the myelin of brain nerve cells. This study numerically examines its structural, electronic, and optical properties. Our findings indicate that the L-histidine crystal has an insulating band gap of approximately 4.38 eV. Additionally, electron and hole effective masses range between 3.92[Formula: see text]-15.33[Formula: see text] and 4.16[Formula: see text]-7.53[Formula: see text], respectively. Furthermore, our investigation suggests that the L-histidine crystal is an excellent UV collector due to its strong optical absorption activity for photon energies exceeding 3.5 eV.
methodsTo investigate the structural, electronic, and optical properties of L-histidine crystals, we used the Biovia Materials Studio software to conduct Density Functional Theory (DFT) simulations as implemented in the CASTEP code. Our DFT calculations were performed using the generalized gradient approximation (GGA) as parameterized by the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, with an additional dispersion energy correction (PBE [Formula: see text] TS) based on the model proposed by Tkatchenko and Scheffler to describe van der Waals interactions. Additionally, we employed the norm-conserving pseudopotential to treat core electrons.
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