Related references
Note: Only part of the references are listed.Shermo: A general code for calculating molecular thermochemistry properties
Tian Lu et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)
Photodissociation Mechanisms of Major Mercury(II) Species in the Atmospheric Chemical Cycle of Mercury
Antonio Frances-Monerris et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)
Modeling the OH-Initiated Oxidation of Mercury in the Global Atmosphere without Violating Physical Laws
Theodore S. Dibble et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Unraveling the Tropospheric Microhydration Processes of Iodous Acid HOIO
Sonia Taamalli et al.
ACS EARTH AND SPACE CHEMISTRY (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Photochemistry of oxidized Hg(I) and Hg(II) species suggests missing mercury oxidation in the troposphere
Alfonso Saiz-Lopez et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)
Computational Study on the Photolysis of BrHgONO and the Reactions of BrHgO• with CH4, C2H6, NO, and NO2: Implications for Formation of Hg(II) Compounds in the Atmosphere
Khoa T. Lam et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2+n H2O (n=1-4) aggregates
Dorra Khiri et al.
JOURNAL OF MOLECULAR MODELING (2019)
Hydrogen-Bonding Mediated Reactions of Criegee Intermediates in the Gas Phase: Competition between Bimolecular and Termolecular Reactions and the Catalytic Role of Water
Wen Chao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
A theoretical study of the microhydration processes of iodine nitrogen oxides
Arnaud Villard et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2019)
New particle formation in the sulfuric acid-dimethylamine-water system: reevaluation of CLOUD chamber measurements and comparison to an aerosol nucleation and growth model
Andreas Kuerten et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2018)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
A new mechanism for atmospheric mercury redox chemistry: implications for the global mercury budget
Hannah M. Horowitz et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2017)
Heterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Study
Sean A. Tacey et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2016)
The effect of acid-base clustering and ions on the growth of atmospheric nano-particles
Katrianne Lehtipalo et al.
NATURE COMMUNICATIONS (2016)
Quality Structures, Vibrational Frequencies, and Thermochemistry of the Products of Reaction of BrHg• with NO2, HO2, ClO, BrO, and IO
Yuge Jiao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Atmospheric mercury depletion events at the Dead Sea: Spatial and temporal aspects
Christopher W. Moore et al.
ATMOSPHERIC ENVIRONMENT (2013)
Role(s) of adsorbed water in the surface chemistry of environmental interfaces
Gayan Rubasinghege et al.
CHEMICAL COMMUNICATIONS (2013)
Mercury as a Global Pollutant: Sources, Pathways, and Effects
Charles T. Driscoll et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2013)
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase
Yury Minenkov et al.
DALTON TRANSACTIONS (2012)
On the possible catalysis by single water molecules of gas-phase hydrogen abstraction reactions by OH radicals
Ditte Linde Thomsen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Density functional study of substituted (-SH, -S, -OH, -Cl) hydrated ions of Hg2+
Akef T. Afaneh et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Thermodynamics of reactions of ClHg and BrHg radicals with atmospherically abundant free radicals
T. S. Dibble et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2012)
Water effects on atmospheric reactions
Robert J. Buszek et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2011)
Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
Raphael F. Ribeiro et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Software News and Update MOLCAS 7: The Next Generation
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Energy decomposition analysis of covalent bonds and intermolecular interactions
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
A synthesis of atmospheric mercury depletion event chemistry in the atmosphere and snow
A. Steffen et al.
ATMOSPHERIC CHEMISTRY AND PHYSICS (2008)
Aqueous microsolvation of mercury halide species
Benjamin C. Shepler et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
Kirk A. Peterson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Scientific uncertainties in atmospheric mercury models I: Model science evaluation
Che-Jen Lin et al.
ATMOSPHERIC ENVIRONMENT (2006)
Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2
NB Balabanov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
D Figgen et al.
CHEMICAL PHYSICS (2005)
Main group atoms and dimers studied with a new relativistic ANO basis set
BO Roos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
The nature of water on surfaces of laboratory systems and implications for heterogeneous chemistry in the troposphere
AL Sumner et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)
Complexes of importance to the absorption of solar radiation
HG Kjaergaard et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Microsolvation of Hg and Hg2+:: Energetics of Hg•H2O, Hg2+•H2O and HgOH+
P Soldán et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Extrapolating the coupled-cluster sequence toward the full configuration-interaction limit
DZ Goodson
JOURNAL OF CHEMICAL PHYSICS (2002)
Ab initio study of the catalytic effect of H2O on the self-reaction of HO2
RS Zhu et al.
CHEMICAL PHYSICS LETTERS (2002)
Calculation of the structures, stabilities, and properties of mercury sulfide species in aqueous solution
JA Tossell
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Share Paper
