How Many Water Molecules Does it Take to Dissociate HCl?

A hierarchical algorithm for molecular similarity (H-FORMS)

(2015) Alonso Ramirez-Manzanares et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electric Dipole Moments of Nanosolvated Acid Molecules in Water Clusters

(2015) Nicholas Guggemos et al.   PHYSICAL REVIEW LETTERS

Structural evolution of small gold clusters doped by one and two boron atoms

(2014) Rafael Grande-Aztatzi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Helium Nanodroplet Study of the Hydrogen-Bonded OH Vibrations in HCl–H2O Clusters

(2014) Julia Zischang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Experiment and Theory Elucidate the Multichannel Predissociation Dynamics of the HCl Trimer: Breaking Up Is Hard To Do

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

A Combined Theoretical and Experimental Study of the Influence of Different Anion Ratios on Lithium Ion Dynamics in Ionic Liquids

(2014) Volker Lesch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The curious case of the water hexamer: Cage vs. Prism

(2013) Volodymyr Babin et al.   CHEMICAL PHYSICS LETTERS

High resolution spectroscopy of HCl–water clusters: IR bands of undissociated and dissociated clusters revisited

(2013) Melanie Letzner et al.   JOURNAL OF CHEMICAL PHYSICS

Structures, energies, and bonding in the water heptamer

(2013) Nancy Acelas et al.   JOURNAL OF CHEMICAL PHYSICS

Microsolvation of Mg2+, Ca2+: strong influence of formal charges in hydrogen bond networks

(2013) Juan David Gonzalez et al.   JOURNAL OF MOLECULAR MODELING

Systematic Study of Structural and Thermodynamic Properties of HCl(H2O)n Clusters from Semiempirical Replica Exchange Simulations

(2013) Wei Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrophobic meddling in small water clusters

(2013) C. Z. Hadad et al.   THEORETICAL CHEMISTRY ACCOUNTS

Revealing the Subtle Interplay of Thermal and Quantum Fluctuation Effects on Contact Ion Pairing in Microsolvated HCl

(2012) Łukasz Walewski et al.   CHEMPHYSCHEM

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

(2012) Ali A. Hassanali et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

Hydrated Acid Clusters

(2011) Kenneth R. Leopold   Annual Review of Physical Chemistry

Structural studies of the water pentamer

(2011) Frank Ramírez et al.   CHEMICAL PHYSICS LETTERS

Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments

(2011) Milan Ončák et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Induced Bond Centering in Microsolvated HCl: Solvent Separated versus Contact Ion Pairs

(2011) Łukasz Walewski et al.   Journal of Physical Chemistry Letters

Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters

(2011) Harald Forbert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical study on mechanisms of structural rearrangement and ionic dissociation in the HCl(H2O)4 cluster with path-integral molecular dynamics simulations

(2010) Shuichi Sugawara et al.   CHEMICAL PHYSICS LETTERS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Infrared Spectroscopy of (HCl)m(H2O)nClusters in Helium Nanodroplets: Definitive Assignments in the HCl Stretch Region

(2010) Alexander M. Morrison et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Studies of the Water Hexamer

(2010) Gina Hincapié et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Path-integral molecular dynamics simulations of hydrated hydrogen chloride cluster HCl(H2O)4 on a semiempirical potential energy surface

(2009) Toshiyuki Takayanagi et al.   CHEMICAL PHYSICS

OHO Hydrogen Bond Geometries and NMR Chemical Shifts: From Equilibrium Structures to Geometric H/D Isotope Effects, with Applications for Water, Protonated Water, and Compressed Ice

(2009) Hans-Heinrich Limbach et al.   ISRAEL JOURNAL OF CHEMISTRY

Hydrated HCl Clusters, HCl(H2O)1−3, in Helium Nanodroplets: Studies of Free OH Vibrational Stretching Modes†

(2009) Dmitry Skvortsov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) A. Gutberlet et al.   SCIENCE

Structural studies of the water tetramer

(2008) Jhon F. Pérez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY