Universidad Católica Andrés Bello

The Local Virial Theorem in Electron Localization Function Partitions

Abstract The local form of the virial theorem provides a stringent condition for assessing whether a spatial region behaves as a mechanically closed subsystem in molecular space. While basins derived from the topology of the electron density satisfy this condition by construction...

Gas-Phase Photocatalytic Nitrogen Conversion over Nanostructured Metal-Modified Fe2O3: The Role of Surface Chemistry, Band Alignment, and Hydrogen Activation

Abstract Photocatalytic nitrogen conversion over iron oxide-based materials remains challenging, particularly under gas-phase conditions, where reaction pathways and product distributions are poorly understood. Herein, nanostructured Fe2O3 and metal-modified Fe2O3 photocatalysts...

Multiple drivers and long-term patterns of the ecology of segregation in Latin America

Segregation is a multidimensional phenomenon deeply entwined with historical, social, and ecological contexts. The ecology of segregation framework explores how social norms institutionalize racism, classism, and power dynamics to drive inequitable patterns of environmental benef...

E2(η6–Be6H6) (E = Si–Pb): Doubly Aromatic Inverse-Sandwich Complexes

Abstract We report E2(η6-Be6H6) (E═Si, Ge, Sn, Pb), a new family of doubly aromatic inverse sandwich clusters in which a tetrel diatomic is sandwiched between a beryllium hydride ring. All four members adopt a singlet D6h global minimum, separated from the nearest competing isome...

Lifestyle Medicine Competencies in Women’s Health: Consensus-Based Standards From the International Board of Lifestyle Medicine

Lifestyle medicine (LM) takes an evidence-based approach to the prevention and management of many conditions affecting women; however, no dedicated competency framework currently guides its application across the life span. We aimed to develop a comprehensive set of core competen...

Unraveling theMolecular Basis of NSD3 AllostericActivation Driven by Nucleosome Binding: A Multiscale MD and QM/MMApproach

Abstract Nuclear receptor-binding SET domain 3 (NSD3) is a methyltransferase responsible for mono- and di-methylation of histone H3 lysine 36, whose hyperactivation is linked to accelerated cancer cell proliferation. Isolated NSD3 is autoinhibited due to a conformation that preve...