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Environmental Mercury Chemistry – In Silico

https://doi.org/10.1021/acs.accounts.8b00454

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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QM/MM Methods for Biomolecular Systems

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Evidence for Low‐Temperature Melting of Mercury owing to Relativity

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Mercury Methylation by Cobalt Corrinoids: Relativistic Effects Dictate the Reaction Mechanism

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Differential Solvation

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The sulphur-mercury(II) system in natural waters

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Structure and Dynamics of a Compact State of a Multidomain Protein, the Mercuric Ion Reductase

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Structural Characterization of Intramolecular Hg2+ Transfer between Flexibly Linked Domains of Mercuric Ion Reductase

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Bacterial mercury resistance from atoms to ecosystems

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Identification of Mercury and Dissolved Organic Matter Complexes Using Ultrahigh Resolution Mass Spectrometry

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Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups: Carboxylic Acids, Amines, and Thiols in Aqueous Solution

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Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes

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The Roles of Thiols in the Bacterial Organomercurial Lyase (MerB)

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X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs

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Relativistic effects in structural chemistry

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Marine Biogeochemical Cycling of Mercury

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Mercury Physicochemical and Biogeochemical Transformation in the Atmosphere and at Atmospheric Interfaces: A Review and Future Directions

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Quantum Mechanical Continuum Solvation Models

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Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

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Relativistic Effects and the Chemistry of the Heaviest Main-Group Elements

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A Theoretical Study of the Oxidation of Hg0to HgBr2in the Troposphere

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Mercury Distribution and Transport Across the Ocean−Sea-Ice−Atmosphere Interface in the Arctic Ocean

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Correction to A Theoretical Study of the Oxidation of Hg0 to HgBr2 in the Troposphere

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Refining Thermodynamic Constants for Mercury(II)-Sulfides in Equilibrium with Metacinnabar at Sub-Micromolar Aqueous Sulfide Concentrations

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Mercury as a Global Pollutant: Sources, Pathways, and Effects

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Degradation Mechanism of Methyl Mercury Selenoamino Acid Complexes: A Computational Study

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Chalcogenophilicity of Mercury

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Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II)

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Computational Studies of Structural, Electronic, Spectroscopic, and Thermodynamic Properties of Methylmercury-Amino Acid Complexes and Their Se Analogues

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Mechanism of Hg−C Protonolysis in the Organomercurial Lyase MerB

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The Hydration Number of Li+in Liquid Water

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The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

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Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations

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Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

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Theoretical Study of the Formation of Mercury (Hg2+) Complexes in Solution Using an Explicit Solvation Shell in Implicit Solvent Calculations

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Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

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Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study

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Why Mercury Prefers Soft Ligands

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Chemical Demethylation of Methylmercury by Selenoamino Acids

inferredcites →https://doi.org/10.1029/2006gl027176openalex-snapshot

Global lifetime of elemental mercury against oxidation by atomic bromine in the free troposphere

inferredcites →https://doi.org/10.1038/s41467-018-07075-3openalex-snapshot

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

inferredcites →https://doi.org/10.1039/b903863aopenalex-snapshot

Synthesis, characterization and structures of methylmercury complexes with selenoamino acids

inferredcites →https://doi.org/10.1051/e3sconf/20130136001openalex-snapshot

The UNEP Global Mercury Assessment: Sources, Emissions and Transport

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Perspective: Relativistic effects

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Natural population analysis

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Crystal Structures of the Organomercurial Lyase MerB in Its Free and Mercury-bound Forms

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The origin of relativistic effects of atomic orbitals

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The Genetic Basis for Bacterial Mercury Methylation

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Site-Directed Mutagenesis of HgcA and HgcB Reveals Amino Acid Residues Important for Mercury Methylation

inferredcites →https://doi.org/10.1897/08-375.1openalex-snapshot

Mercury-selenium compounds and their toxicological significance: Toward a molecular understanding of the mercury-selenium antagonism

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Thermodynamics of reactions of ClHg and BrHg radicals with atmospherically abundant free radicals

inferredcites →https://doi.org/10.5194/acp-17-6353-2017openalex-snapshot

A new mechanism for atmospheric mercury redox chemistry: implications for the global mercury budget

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