First kinetic study of the atmospherically important reactions BrHg˙ + NO2 and BrHg˙ + HOO

First field-based atmospheric observation of the reduction of reactive mercury driven by sunlight

(2016) Benjamin de Foy et al.   ATMOSPHERIC ENVIRONMENT

Thermodynamics limits the reactivity of BrHg radical with volatile organic compounds

(2016) Theodore S. Dibble et al.   CHEMICAL PHYSICS LETTERS

Uncertainties of Gaseous Oxidized Mercury Measurements Using KCl-Coated Denuders, Cation-Exchange Membranes, and Nylon Membranes: Humidity Influences

(2015) Jiaoyan Huang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Oxidation of mercury by bromine in the subtropical Pacific free troposphere

(2015) L. E. Gratz et al.   GEOPHYSICAL RESEARCH LETTERS

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

HO + OClO Reaction System: Featuring a Barrierless Entrance Channel with Two Transition States

(2015) Lei Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quality Structures, Vibrational Frequencies, and Thermochemistry of the Products of Reaction of BrHg• with NO2, HO2, ClO, BrO, and IO

(2015) Yuge Jiao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of Three Isoelectronic Multiple-Well Reaction Systems: OH + CH2O, OH + CH2CH2, and OH + CH2NH

(2015) Mohamad Akbar Ali et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory

(2015) Christopher J. Annesley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Active and widespread halogen chemistry in the tropical and subtropical free troposphere

(2015) Siyuan Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Progress on Understanding Atmospheric Mercury Hampered by Uncertain Measurements

(2014) Daniel A. Jaffe et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

An ab initio investigation of the ground and low-lying singlet and triplet electronic states of XNO2 and XONO (X = Cl, Br, and I)

(2014) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury

(2014) Theodore S. Dibble et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2013) Charles T. Driscoll et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Do We Understand What the Mercury Speciation Instruments Are Actually Measuring? Results of RAMIX

(2013) Mae Sexauer Gustin et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Effect of Roaming Transition States upon Product Branching in the Thermal Decomposition of CH3NO2

(2013) R. S. Zhu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

(2012) Ke R. Yang et al.   Journal of Chemical Theory and Computation

MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions

(2012) David R. Glowacki et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of O2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients

(2012) C. Franklin Goldsmith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Ab initio-based Mercury Oxidation Kinetics via Bromine at Postcombustion Flue Gas Conditions

(2011) Jennifer Wilcox et al.   ENERGY & FUELS

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Bromine-induced oxidation of mercury in the mid-latitude atmosphere

(2010) Daniel Obrist et al.   Nature Geoscience

Bonding in Mercury Molecules Described by the Normalized Elimination of the Small Component and Coupled Cluster Theory

(2008) Dieter Cremer et al.   CHEMPHYSCHEM