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Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

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We present first-principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a proper descripti ...

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Multiple Surface Site Three-Dimensional Structure Determination of a Supported Molecular Catalyst

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The structural characterization of supported molecular catalysts is challenging due to the low density of active sites and the presence of several organic/organometallic surface groups resulting from the often complex surface chemistry associated with supp ...

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Temperature Dependent Properties of the Aqueous Electron

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The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to expla ...

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Structures of the (Imidazole)(n)H+ ... Ar (n=1,2,3) complexes determined from IR spectroscopy and quantum chemical calculations

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Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

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Resonant Inelastic X-ray Scattering Studies of Low-Dimensional and Frustrated 3d Transition-Metal Oxides

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3d transition-metal oxide materials with strong electron correlations and low dimensionality give rise to emerging exotic phases. Resonant inelastic X-ray scattering (RIXS) has developed as a powerful spectroscopic tool for probing the collective excitatio ...

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Ab Initio Electron-Phonon Interactions in Correlated Electron Systems

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Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e- ...

AMER PHYSICAL SOC2021

Photochemical oxidation of phenols and anilines mediated by phenoxyl radicals in aqueous solution

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Reactive intermediates formed upon irradiation of chromophoric dissolved organic matter (CDOM) contribute to the degradation of various organic contaminants in surface waters. Besides well-studied "short-lived" photo oxidants, such as triplet state CDOM (3 ...

PERGAMON-ELSEVIER SCIENCE LTD2022

Efficient implementation of atom-density representations

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Physically motivated and mathematically robust atom-centered representations of molecular structures are key to the success of modern atomistic machine learning. They lie at the foundation of a wide range of methods to predict the properties of both materi ...

2021

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Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

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Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

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In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

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Four bipyridine-type ligands variably derivatized with two bioactive groups (taken from ethacrynic acid, flurbiprofen, biotin, and benzylpenicillin) were prepared via sequential esterification steps from commercial 2,2'-bipyridine-4,4'-dicarboxylic acid an ...

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Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

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Tetrel Lewis acids are a prospective alternative to commonly employed neutral boranes in frustrated Lewis pair (FLP) chemistry. While cationic tetrylium Lewis acids, being isolobal and iso(valence)electronic, are a natural replacement to boranes, neutral t ...

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Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction

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We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...

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Weakness of Correlation Effect Manifestation in BaNi2As2: An ARPES and LDA plus DMFT Study

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The electronic spectral function of BaNi2As2 is investigated using both angle-resolved photoemission spectroscopy (ARPES) and a combined computational scheme of local density approximation and dynamical mean-field theory (LDA + DMFT). In contrast to the we ...

AMER CHEMICAL SOC2021

Physics-enhanced machine learning with symmetry-adapted and long-range representations

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Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...

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