Adsorption of Guanine on Oxygen-Deficient TiO<sub>2</sub> Surface: A Combined MD-DFTB/DFT Strategy-Reference-Cited by-同舟云学术

Adsorption of Guanine on Oxygen-Deficient TiO₂ Surface: A Combined MD-DFTB/DFT Strategy

Published:2024-09-05 Issue: Volume: Page:
ISSN:2470-1343
Container-title:ACS Omega
language:en
Short-container-title:ACS Omega

Author:

Çetin Yarkın A.¹^ORCID,Martorell Benjamí²³^ORCID,Serratosa Francesc¹^ORCID,Calatayud Mònica⁴^ORCID

Affiliation:

1. Departament d’Enginyeria Informàtica i Matemàtiques, Universitat Rovira i Virgili, Av. Països Catalans 26, Campus Sescelades, 43007 Tarragona, Catalunya, Spain

2. Escola de Doctorat, Universitat Rovira i Virgili, Av. Catalunya 35, Campus Catalunya, 43002 Tarragona, Catalunya, Spain

3. Departament d’Enginyeria Química, Universitat Rovira i Virgili, Av. Països Catalans 26, Campus Sescelades, 43007 Tarragona, Catalunya, Spain

4. CNRS, Laboratoire de Chimie Théorique, LCT, Sorbonne Université, 4 Place Jussieu, F-75005 Paris, France

Funder

H2020 Leadership in Enabling and Industrial Technologies

Ag?ncia de Gesti? d'Ajuts Universitaris i de Recerca

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acsomega.4c05806

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4. A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

5. Prediction of electronic density of states in guanine-TiO2 adsorption model based on machine learning