Vibrational spectra of halide-water dimers: Insights on ion hydration from full-dimensional quantum calculations on many-body potential energy surfaces

Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy

(2017) Sandra E. Brown et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions

(2016) Francesco Paesani   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

(2016) Gerardo Andrés Cisneros et al.   CHEMICAL REVIEWS

Tuning vibrational mode localization with frequency windowing

(2016) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces

(2016) Pushp Bajaj et al.   Journal of Chemical Theory and Computation

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes

(2016) János Sarka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

(2015) Daniel J. Arismendi-Arrieta et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

(2014) Xiaolu Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Rovibrational levels and wavefunctions of Cl−H2O

(2014) Xiao-Gang 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

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

IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement

(2013) Yimin Wang et al.   Journal of Physical Chemistry Letters

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

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

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Localizing normal modes in large molecules

(2009) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

Anharmonicities and Isotopic Effects in the Vibrational Spectra of X−·H2O, ·HDO, and ·D2O [X = Cl, Br, and I] Binary Complexes†

(2009) Samantha Horvath et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrationally Induced Proton Transfer in F−(H2O) and F−(D2O)

(2008) Samantha Horvath et al.   JOURNAL OF PHYSICAL CHEMISTRY A