PEPCONF, a diverse data set of peptide conformational energies

por Prasad, Viki Kumar, Otero-de-la-Roza, Alberto, DiLabio, Gino A.
Publicado 2019

XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

por Price, Alastair J. A., Otero-de-la-Roza, Alberto, Johnson, Erin R.
Publicado 2022

BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

por Prasad, Viki Kumar, Khalilian, M. Hossein, Otero-de-la-Roza, Alberto, DiLabio, Gino A.
Publicado 2021

Crystal Structure of BaCa(CO(3))(2) Alstonite Carbonate and Its Phase Stability upon Compression

por Chuliá-Jordán, Raquel, Santamaria-Perez, David, Ruiz-Fuertes, Javier, Otero-de-la-Roza, Alberto, Popescu, Catalin
Publicado 2021

Effects of the CO(2) Guest Molecule on the sI Clathrate Hydrate Structure

por Izquierdo-Ruiz, Fernando, Otero-de-la-Roza, Alberto, Contreras-García, Julia, Prieto-Ballesteros, Olga, Recio, Jose Manuel
Publicado 2016

Structural Behavior of Minrecordite Carbonate Mineral upon Compression: Effect of Mg → Zn Chemical Substitution in Dolomite-Type Compounds

por Santamaría-Pérez, David, Chuliá-Jordán, Raquel, Otero-de-la-Roza, Alberto, Ruiz-Fuertes, Javier, Pellicer-Porres, Julio, Popescu, Catalin
Publicado 2023

Pressure-induced spin transition and site-selective metallization in CoCl(2)

por Barreda-Argüeso, Jose A., Nataf, Lucie, Aguado, Fernando, Hernández, Ignacio, González, Jesús, Otero-de-la-Roza, Alberto, Luaña, Víctor, Jia, Yating, Jin, Changqing, Kim, Bongjae, Kim, Kyoo, Min, Byung I., Heribert, Wilhem, Jephcoat, Andrew P., Rodríguez, Fernando
Publicado 2019