Proton transfer through hydrogen bonds in two-dimensional water layers: A theoretical study based on ab initio and quantum-classical simulations

Quantum fluctuations and isotope effects in ab initio descriptions of water

(2014) Lu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Proton transfer and the diffusion of H+ and OH− ions along water wires

(2013) Song Hi Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio and classical molecular dynamics studies of the structural and dynamical behavior of water near a hydrophobic graphene sheet

(2013) Malay Kumar Rana et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydration structure and dynamics of a hydroxide ion in water clusters of varying size and temperature: Quantum chemical and ab initio molecular dynamics studies

(2012) Arindam Bankura et al.   CHEMICAL PHYSICS

Solvation structure of nanoscopic hydrophobic solutes in supercritical water: Results for varying thickness of hydrophobic walls, solute–solvent interaction and solvent density

(2012) Malay Kumar Rana et al.   CHEMICAL PHYSICS

A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures

(2012) Arindam Bankura et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of pressure on the hydration structure around hydrophobic solute: A molecular dynamics simulation study

(2012) Rahul Sarma et al.   JOURNAL OF CHEMICAL PHYSICS

Hydroxide Ion Can Move Faster Than an Excess Proton through One-Dimensional Water Chains in Hydrophobic Narrow Pores

(2012) Arindam Bankura et al.   JOURNAL OF PHYSICAL CHEMISTRY B

van der Waals-Corrected Ab Initio Study of Water Ice–Graphite Interaction

(2012) Alberto Ambrosetti et al.   Journal of Physical Chemistry C

A first principles theoretical study of the hydration structure and dynamics of an excess proton in water clusters of varying size and temperature

(2011) Arindam Bankura et al.   CHEMICAL PHYSICS

Kinetics of hydrogen bonds in aqueous solutions of cyclodextrin and its methyl-substituted forms

(2011) Madhurima Jana et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments

(2011) Bradley F. Habenicht et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

(2010) Zhen Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Vibrational Spectral Diffusion and Hydrogen Bond Dynamics in Heavy Water from First Principles

(2008) Bhabani S. Mallik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Confined in Nanotubes and between Graphene Sheets:  A First Principle Study

(2008) Giancarlo Cicero et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nuclear Quantum Effects in Water

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