Temperature and collision energy effects on dissociation of hydrochloric acid on water surfaces

Computational Studies of Atmospherically-Relevant Chemical Reactions in Water Clusters and on Liquid Water and Ice Surfaces

(2015) R. Benny Gerber et al.   ACCOUNTS OF CHEMICAL RESEARCH

Mechanism for formation of atmospheric Cl atom precursors in the reaction of dinitrogen oxides with HCl/Cl− on aqueous films

(2015) Audrey Dell Hammerich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ionization of Acids on the Quasi-Liquid Layer of Ice

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

Investigation of Interfacial and Bulk Dissociation of HBr, HCl, and HNO3 Using Density Functional Theory-Based Molecular Dynamics Simulations

(2014) Marcel D. Baer et al.   Journal of Physical Chemistry C

First and second deprotonation of H2SO4 on wet hydroxylated (0001) α-quartz

(2014) Garold Murdachaew et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

HCl Accommodation, Dissociation, and Propensity for the Surface of Water

(2013) Collin D. Wick   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring Solid/Aqueous Interfaces with Ultradilute Electrokinetic Analysis of Liquid Microjets

(2013) Daniel N. Kelly et al.   Journal of Physical Chemistry C

Distinguishing Amorphous and Crystalline Ice by Ultralow Energy Collisions of Reactive Ions

(2013) Soumabha Bag et al.   Journal of Physical Chemistry C

Ionization of Nitric Acid on Crystalline Ice: The Role of Defects and Collective Proton Movement

(2013) S. Riikonen et al.   Journal of Physical Chemistry Letters

Dissociation of HCl into Ions on Wet Hydroxylated (0001) α-Quartz

(2013) Garold Murdachaew et al.   Journal of Physical Chemistry Letters

A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

(2012) Santhanamoorthi Nachimuthu et al.   CHEMICAL PHYSICS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Ab Initio Molecular Dynamics Simulations of the Liquid/Vapor Interface of Sulfuric Acid Solutions

(2012) Audrey Dell Hammerich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

NOx Reactions on Aqueous Surfaces with Gaseous HCl: Formation of a Potential Precursor to Atmospheric Cl Atoms

(2012) Audrey Dell Hammerich et al.   Journal of Physical Chemistry Letters

A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions

(2012) Waldemar Kulig et al.   Nature Chemistry

Morphology and crystallization kinetics of compact (HGW) and porous (ASW) amorphous water ice

(2012) Belén Maté et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

(2011) Marcel D. Baer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

HCl Adsorption and Ionization on Amorphous and Crystalline H2O Films below 50 K

(2011) Patrick Ayotte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

HCl adsorption on ice at low temperature: a combined X-ray absorption, photoemission and infrared study

(2011) Philippe Parent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

How many amorphous ices are there?

(2011) Thomas Loerting et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular beam studies of HCl dissolution and dissociation in cold salty water

(2011) Susan M. Brastad et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comment on “HCl adsorption on ice at low temperature: a combined X-ray absorption, photoemission and infrared study” by P. Parent, J. Lasne, G. Marcotte and C. Laffon, Phys. Chem. Chem. Phys., 2011,13, 7142

(2011) J. Paul Devlin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations

(2010) Thomas D. Kühne et al.   Journal of Physical Chemistry Letters

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Ab InitioMolecular Dynamics Studies of the Liquid−Vapor Interface of an HCl Solution†

(2009) Hee-Seung Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Collisions of DCl with a Solution Covered with Hydrophobic and Hydrophilic Ions: Tetrahexylammonium Bromide in Glycerol†

(2009) Susan M. Brastad et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aggregation-Induced Dissociation of HCl(H2O)4 Below 1 K: The Smallest Droplet of Acid

(2009) A. Gutberlet et al.   SCIENCE

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

(2008) Omer Markovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Evidence for Interfacial [FDCl]− in Collisions between DCl and F− in KF−Glycerol Solutions

(2008) Jennifer L. DeZwaan et al.   Journal of Physical Chemistry C

The Roles of Salt Concentration and Cation Charge in Collisions of Ar and DCl with Salty Glycerol Solutions of NaI and CaI2

(2008) Jennifer L. DeZwaan et al.   Journal of Physical Chemistry C

Where does acid hydrolysis take place?

(2008) Diego Ardura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS