Computational spectroscopy for crystalline materials: from structure to properties

  1. Home
  2. Research
  3. Publications

abstract

Can computational spectroscopy predict the crystal structure of experimentally challenging systems? Once a computational model is validated, what macroscopic properties can be reliably derived from it? This review explores the potential of computational spectroscopy to address these questions by examining a few selected systems. The examples considered include inorganic cupper silicate pigment Egyptian blue, tetraalkylammonium chloride salts - key components of deep eutectic solvents - and semi-crystalline biobased furanic polyesters.

keywords

INELASTIC NEUTRON-SCATTERING; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL SPECTROSCOPY; MECHANICAL-PROPERTIES; NMR CRYSTALLOGRAPHY; 1ST-PRINCIPLES; RAMAN; INS; REFINEMENT; SPECTRA

subject category

Chemistry; Crystallography

authors

Nolasco, MM; Vaz, PD; Serrano, RAF; Martins, JT; Araújo, CF; Ribeiro-Claro, P

our authors

foto Catarina F. Araújo

Catarina F. Araújo

Researcher
foto João Tomás Silva Martins

João Tomás Silva Martins

PhD Student
foto Mariela Martins Nolasco

Mariela Martins Nolasco

Assistant Researcher
foto Paulo Ribeiro-Claro

Paulo Ribeiro-Claro

Associate Professor with Aggregation
no photo

Pedro Miguel Duarte Vaz

Collaborator
foto Rafael Alexandre Farinha Serrano

Rafael Alexandre Farinha Serrano

PhD Student

Groups

G6 - Virtual Materials and Artificial Intelligence

Projects

CICECO - Aveiro Institute of Materials (UIDB/50011/2020)

CICECO - Aveiro Institute of Materials (UIDP/50011/2020)

Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)

acknowledgements

This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI https://doi.org/10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI https://doi.org/10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI https://doi.org/10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC). FCT is also acknowledged for the PhD grant to CFA (SFRH/BD/129040/2017).

Share this project:

Related Publications

Publication Details

type
Journal Article
year
2025
journal
CRYSTENGCOMM
volume
27
publisher
ROYAL SOC CHEMISTRY
issue
25
digital object identifier
10.1039/d5ce00342c
web of science article identifier
WOS:001498213900001

Journal Metrics (JCR 2019)

Journal Impact Factor
3.117
Journal Impact Factor (5 yrs)
2.933
category normalized journal percentile
66.737

Citations

Social Interaction

We use cookies for marketing activities and to offer you a better experience. By clicking “Accept Cookies” you agree with our cookie policy. Read about how we use cookies by clicking "Privacy and Cookie Policy".


Privacy and Cookie Policy

Personal data

CICECO-Aveiro Institute of Materials respects your privacy, ensuring confidentiality of personal data you share with the institution through this way, not collecting any personal information about you without your consent, under the terms required by General Data Protection Regulations (RGPD).

The data collected in forms are intended exclusively for processing user requests and will not be used for any other purpose, always safeguarding their confidentiality, under the terms of the protection conferred by the aforementioned regulation.

The collection and processing of data is the responsibility of CICECO and its storage is properly protected, only authorized CICECO employees can access the information within the scope of their functions, always being clear in the respective collection forms the purposes for which they are intended. The remaining issues to be considered in this matter will be handled by the University of Aveiro in accordance with the regime established by the GDPR.

Cookies policy

Cookies are small files with alphanumeric information that are stored on your computer's hard drive by your browser and are intended to improve the user experience and enhance website navigation.

Collection and use of technical information

The cookies used on CICECO are anonymous, and no information about our users that allows their personal identification is stored in them.

The technical information recorded consists of:

  • iP (Internet Protocol) address of the visitor;
  • the type of internet browser used by the website visitor and the respective operating system used;
  • the date and time of the consultation;
  • the pages visited on the site and the documents downloaded
  • The technical information collected is used for statistical purposes only.

Cookies used

Session cookies

These cookies are used to record user preferences, such as the language in which websites are displayed or to maintain authenticated user sessions, and are automatically deleted when the browser is closed.

Persistent cookies

These cookies store information that is needed between sessions. For example, a persistent cookie is set to record that you have been made aware of the cookie policy so that the message regarding this policy is not shown again the next time you visit the website. This cookie remains on the computer until it reaches its expiry date or is deleted by the user.

Data protection

The present privacy policy covers the Information System of the University of Aveiro (SIUA), governed by the General Data Protection Regulations (RGPD) Regulation (EU) No. 2016/679, of April 27th, 2016.

Data Protection Officer

The University of Aveiro has a Data Protection Officer (DPO), who ensures compliance of the processing of personal data with the legislation in force, and is available through the following email address epd@ua.pt.

Close