A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

MOLECULES - 1/9/2022

10.3390/molecules27186039 Ver en origen

• ISSN 14203049

• iMarina

Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects

Acta Materialia - 1/7/2023

10.1016/j.actamat.2023.118962 Ver en origen

• EISSN 1873-2453
• ISSN 1359-6454

• iMarina
• UC3M

An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor

Physical Chemistry Chemical Physics (p. 1790-1797) - 1/1/2017

10.1039/c6cp07617c Ver en origen

• ISSN 14639076

• iMarina

Aqueous microsolvation of bivalent Cu, Zn and Cd. Quantum chemical topology analyses of cooperativity, anticooperativity and covalency

Journal Of Molecular Liquids - 1/3/2024

10.1016/j.molliq.2024.124068 Ver en origen

• ISSN 01677322

• iMarina

Atoms in molecules in real space: a fertile field for chemical bonding

Physical Chemistry Chemical Physics (p. 10231-10262) - 15/3/2023

10.1039/d2cp05540f Ver en origen

• ISSN 14639076

• iMarina
• iMarina

Binding Energy Partition of Promising IRAK-4 Inhibitor (Zimlovisertib) for the Treatment of COVID-19 Pneumonia

Chemphyschem - 16/12/2022

10.1002/cphc.202200855 Ver en origen

• ISSN 14394235

• iMarina
• iMarina

Chemical Bonding in Excited States: Energy Transfer and Charge Redistribution from a Real Space Perspective

Journal Of Computational Chemistry (p. 957-970) - 15/5/2017

10.1002/jcc.24769 Ver en origen

• ISSN 01928651

• iMarina

Computation of photovoltaic and stability properties of hybrid organic-inorganic perovskites via convolutional neural networks

Theoretical Chemistry Accounts - 1/4/2022

10.1007/s00214-022-02875-9 Ver en origen

• ISSN 1432881X

• iMarina

Continuous intercalation compound fibers of bromine wires and aligned CNTs for high-performance conductors

Carbon (p. 211-218) - 1/1/2023

10.1016/j.carbon.2022.12.041 Ver en origen

• ISSN 00086223

• iMarina

Cooperativity and Anticooperativity in Ion-Water Interactions: Implications for the Aqueous Solvation of Ions

Chemphyschem (p. 1269-1285) - 16/6/2021

10.1002/cphc.202000981 Ver en origen

• ISSN 14394235

• iMarina

Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds

Advances In Quantum Chemical Topology Beyond Qtaim (p. 431-468) - 1/1/2022

10.1016/b978-0-323-90891-7.00010-4 Ver en origen

• iMarina

Emergent Scalar and Vector Fields in Quantum Chemical Topology

APPLICATIONS OF TOPOLOGICAL METHODS IN MOLECULAR CHEMISTRY (p. 131-150) - 1/1/2016

10.1007/978-3-319-29022-5_6 Ver en origen

• ISSN 25424491

• iMarina

Borde de Granos en microestructuras Hexagonales: Enlace de procesamiento y propiedades en aleaciones estructurales ligeras

Ejecución: 01-01-2019 - 30-04-2022

Tipo: Nacional

Importe financiado: 72600,00 Euros.

• iMarina