Title: Computational investigations of stable multiple-cage-occupancy He clathrate-like hydrostructures Authors: R Yanes-Rodríguez, R Prosmiti DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp00603d Date: 2023-09-14 21:26:44 Working ...
Title: Fine Tuning the Intermolecular Interactions of Water Clusters Using the Dispersion-Corrected Density Functional Theory Authors: A Ferretti, L Canal, ...
Title: Quantum computations in heavy noble-gas hydride cations: Reference energies and new spectroscopic data Authors: MJM de Oca-Estévez, R Prosmiti ...
Title: Optimal clustering for quantum refinement of biomolecular structures: Q| R# 4 Authors: Y Wang, H Kruse, NW Moriarty, MP ...
Title: Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory Authors: ...
Title: Structure and formation of copper cluster ions in multiply charged He nanodroplets Authors: OV Lushchikova, M Gatchell, J Reichegger, ...
Title: Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in pyridine⋯ perfluorohaloarene complexes ...
Title: States of Pt/CeO2 catalysts for CO oxidation below room temperature Authors: EM Slavinskaya, AI Stadnichenko, JEQ Domínguez, ... DOI: ...
Title: A COMPUTATIONAL INSIGHT ON AU-BASED NANOALLOYS Authors: MV Vanzan, S Zinzani, RM Jones, F Baletto DOI: https://www.mrs-mexico.org.mx/imrc2023/system/app_abstract-pdf.php?id_res=01144 Date: 2023-09-14 ...
Title: An ab initio study of the photodissociation of CH2I and CH2I+ Authors: A. Bouallagui, A. Zanchet, L. Bañares and A. García-Vela DOI: https://pubs.rsc.org/en/content/articlehtml/2023/cp/d3cp01460f ...
