Probing low-frequency terahertz calculation: A comparison between periodic boundary conditions and cluster models

Tang, Zongqing; Liao, Xi; Chen, Tao

doi:10.1016/j.molstruc.2023.136428

Journal of Molecular Structure

2023

DOI: 10.1016/j.molstruc.2023.136428

|View full text |Cite

Probing low-frequency terahertz calculation: A comparison between periodic boundary conditions and cluster models

Zongqing Tang,

Xi Liao,

Tao Chen

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2024

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Donepezil hydrochloride fingerprint spectral and formation mechanism analysis

Wang,

Wang

et al. 2024

Review of Scientific Instruments

View full text Add to dashboard Cite

Donepezil hydrochloride is a widely used medication for treating Alzheimer’s disease. This study utilized terahertz time-domain spectroscopy to analyze the fingerprint spectra of donepezil hydrochloride, identifying five characteristic absorption peaks at 1.65, 2.44, 2.56, 3.31, and 3.75 THz. The vibrational spectrum of the donepezil hydrochloride crystal was further examined using solid-state density functional theory. Based on simulation calculations, the characteristic peaks were identified and analyzed in detail, focusing on long-range ordering and weak interaction networks. The results demonstrate that terahertz spectroscopy is an effective tool for studying intermolecular interactions in drug crystals.

show abstract

Donepezil hydrochloride fingerprint spectral and formation mechanism analysis

Wang,

Wang

et al. 2024

Review of Scientific Instruments

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Probing low-frequency terahertz calculation: A comparison between periodic boundary conditions and cluster models

Cited by 1 publication

References 27 publications

Donepezil hydrochloride fingerprint spectral and formation mechanism analysis

Donepezil hydrochloride fingerprint spectral and formation mechanism analysis

Contact Info

Product

Resources

About