A qualitative study of the effect of a counterion and polar environment on the structure and spectroscopic signatures of a hydrated hydroxyl anion

Liquid Methanol from DFT and DFT/MM Molecular Dynamics Simulations

(2012) Nicolas Sieffert et al.   Journal of Chemical Theory and Computation

Photoionization-Induced Water Migration in the Hydrated trans-Formanilide Cluster Cation Revealed by Gas-Phase Spectroscopy and Ab Initio Molecular Dynamics Simulation

(2012) Takamasa Ikeda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Microsolvation of the histamine monocation in aqueous solution: the effect on structure, hydrogen bonding ability and vibrational spectrum

(2012) Robert Vianello et al.   NEW JOURNAL OF CHEMISTRY

The vibrating hydroxide ion in water

(2011) Kersti Hermansson et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

FTIR study of the hydrogen bond symmetry in protonated homodimers of pyridine and collidine in solution

(2011) S.M. Melikova et al.   JOURNAL OF MOLECULAR STRUCTURE

Energy Relaxation Dynamics of the Hydration Complex of Hydroxide

(2011) Liyuan Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy

(2011) Sean T. Roberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydration of Simple Carboxylic Acids from Infrared Spectra of HDO and Theoretical Calculations

(2011) Maciej Śmiechowski et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

(2011) Jernej Stare et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydroxide Hydrogen Bonding: Probing the Solvation Structure through Ultrafast Time Domain Raman Spectroscopy

(2011) Ismael A. Heisler et al.   Journal of Physical Chemistry Letters

Intrinsic Proton-Donating Power of Zinc-Bound Water in a Carbonic Anhydrase Active Site Model Estimated by NMR

(2011) Stepan B. Lesnichin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen bond networks: Structure and dynamics via first-principles spectroscopy

(2011) Christoph Schiffmann et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Ab Initio Study of Water Polarization in the Hydration Shell of Aqueous Hydroxide: Comparison between Polarizable and Nonpolarizable Water Models

(2010) Denis Bucher et al.   Journal of Chemical Theory and Computation

Investigating the Anharmonicity of Lattice Vibrations in Water-Containing Molecular Crystals through the Terahertz Spectroscopy ofl-Serine Monohydrate

(2010) Matthew D. King et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functional Study of the Proton Transfer Effect on Vibrations of Strong (Short) Intermolecular O−H···N/O−···H−N+Hydrogen Bonds in Aprotic Solvents

(2010) Shushu Kong et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cooperativity in Ion Hydration

(2010) K. J. Tielrooij et al.   SCIENCE

The reorientation mechanism of hydroxide ions in water: A molecular dynamics study

(2009) Xiuquan Sun et al.   CHEMICAL PHYSICS LETTERS

The structure and vibrational spectra of proton hydrates: as a simplest stable ion

(2009) M. V. Vener et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Ab Initio Molecular Dynamics Simulations of the Infrared Spectra of H3O2−and D3O2−

(2009) Martina Kaledin et al.   Journal of Chemical Theory and Computation

Classification of OH Bonds and Infrared Spectra of the Topology-Distinct Protonated Water Clusters H3O+(H2O)n−1(n≤ 7)

(2009) Maihemutijiang Jieli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

(2009) Eirik F. da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Protonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4

(2009) Mikhail V. Vener et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Study of Intramolecular Hydrogen Bonding and Proton Transfer ino-Hydroxyaryl Ketimines

(2008) Aleksander Filarowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A