Browsing by Subject "Fisicoquímica"

Enric Canadell i la química teòrica

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The role of exact exchange

Prediction of Antibacterial Activity from Physicochemical Properties of Antimicrobial Peptides

Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecule

Regioselectividad en fullerenos, una visión computacional

Diradical character from the local spin analysis

Does the endohedral borospherene supersalt FLi2@B39 maintain the “super” properties of its subunits?

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Characterized cis-FeV(O)(OH) Intermediate Mimics Enzymatic Oxidations in the Gas Phase

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems

Controlling Two-Photon Action Cross Section by Changing a Single Heteroatom Position in Fluorescent Dyes

Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding