Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics

(2015) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

(2015) Luiz Fernando L. Oliveira et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum fluctuations and isotope effects in ab initio descriptions of water

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

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Surface Isotope Segregation as a Probe of Temperature in Water Nanoclusters

(2014) Pablo E. Videla et al.   Journal of Physical Chemistry Letters

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Efficient methods and practical guidelines for simulating isotope effects

(2013) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures

(2013) Pablo E. Videla et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water

(2013) Jian Liu et al.   Journal of Physical Chemistry C

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

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

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

Nuclear Quantum Effects Affect Bond Orientation of Water at the Water-Vapor Interface

(2012) Yuki Nagata et al.   PHYSICAL REVIEW LETTERS

Unraveling quantum mechanical effects in water using isotopic fractionation

(2012) T. E. Markland et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters

(2011) Berhane Temelso et al.   Journal of Chemical Theory and Computation

The thermodynamic and ground state properties of the TIP4P water octamer

(2009) E. Asare et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Properties of Water: Insights from Quantum Simulations†

(2009) Francesco Paesani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nuclear Quantum Effects in Water

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