Alkyl mercury compounds: an assessment of DFT methods

Highly selective mercury(ii) cations detection in mixed–aqueous media by a ferrocene-based fluorescent receptor

(2012) María Alfonso et al.   DALTON TRANSACTIONS

Theoretical study of the aqueous solvation of HgCl2: Monte Carlo simulations using second-order Moller-Plesset-derived flexible polarizable interaction potentials

(2012) J. Hernández-Cobos et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculation of structure and transport properties of He…X (X = Zn, Cd, Hg) van der Waals complexes

(2012) Vladimír Sládek et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Synthesis, High-Resolution Millimeter-Wave Spectroscopy, and Ab Initio Calculations of Ethylmercury Hydride

(2012) Manuel Goubet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Neutral Metal Atoms Acting as a Leaving Group in Gas-Phase SN2 Reactions: M(CH3)+ + NH3 → CH3NH3+ + M (M = Zn, Cd, Hg)

(2012) Robert Kretschmer et al.   ORGANOMETALLICS

Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+

(2012) Akef T. Afaneh et al.   THEORETICAL CHEMISTRY ACCOUNTS

A review of uncertainties in atmospheric modeling of mercury chemistry I. Uncertainties in existing kinetic parameters – Fundamental limitations and the importance of heterogeneous chemistry

(2011) Mahamud Subir et al.   ATMOSPHERIC ENVIRONMENT

Mercury in Natural Waters: A Mini-Review

(2011) Aliyar Mousavi et al.   ENVIRONMENTAL FORENSICS

Nuclear magnetic resonance shielding constants and chemical shifts in linear 199Hg compounds: A comparison of three relativistic computational methods

(2011) Vaida Arcisauskaite et al.   JOURNAL OF CHEMICAL PHYSICS

A Theoretical Study of Abiotic Methylation Reactions of Gaseous Elemental Mercury by Halogen-Containing Molecules

(2011) Ludovic Castro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach

(2011) Ludovic Castro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A Mercury→Antimony Interaction

(2010) Tzu-Pin Lin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

DFT studies of the degradation mechanism of methyl mercury activated by a sulfur-rich ligand

(2010) Xichen Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A DFT study of the reactions of O3 with Hg° or Br−

(2009) Ludovic Castro et al.   ATMOSPHERIC ENVIRONMENT

Sr2+-neutral molecules interactions: An assessment of theoretical procedures

(2008) Ane Eizaguirre et al.   CHEMICAL PHYSICS LETTERS

How Elementary Mercury Reacts in the Presence of Halogen Radicals and/or Halogen Anions: A DFT Investigation

(2008) Laurent Maron et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mercury fulminate: ONC–Hg–CNO or CNO–Hg–ONC – a DFT study

(2007) Wolfgang Beck et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM