Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions

(2012) Frank Weinhold et al.   MOLECULAR PHYSICS

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Pinning Down the Water Hexamer

(2012) R. J. Saykally et al.   SCIENCE

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

(2012) C. Perez et al.   SCIENCE

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

(2011) Eloy Ramos-Cordoba et al.   FARADAY DISCUSSIONS

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H2O)n= 3 − 10, 16, 17

(2011) Desiree M. Bates et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Determination of the bond dissociation energy (D0) of the water dimer, (H2O)2, by velocity map imaging

(2011) Blithe E. Rocher-Casterline et al.   JOURNAL OF CHEMICAL PHYSICS

Interaction energies of large clusters from many-body expansion

(2011) Urszula Góra et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Low-Lying Structures and Stabilities of Large Water Clusters: Investigation Based on the Combination of the AMOEBA Potential and Generalized Energy-Based Fragmentation Approach

(2010) Zhen Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Energy decomposition analysis of covalent bonds and intermolecular interactions

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

(2009) Qin Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

Gaussian Multipole Model (GMM)

(2009) Dennis M. Elking et al.   Journal of Chemical Theory and Computation

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The hydrogen bond

(2008) A.D. Buckingham et al.   CHEMICAL PHYSICS LETTERS

Optimal operators for Hartree–Fock exchange from long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   CHEMICAL PHYSICS LETTERS

Electron Donation in the Water-Water Hydrogen Bond

(2008) Rustam Z. Khaliullin et al.   CHEMISTRY-A EUROPEAN JOURNAL

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

(2008) X. Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

(2008) Rustam Z. Khaliullin et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis†

(2008) Peter Reinhardt et al.   Journal of Chemical Theory and Computation

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio investigation of the topology and properties of three-dimensional clusters of water (H2O)n

(2007) A. Sediki et al.   FOOD CHEMISTRY

Evaluation of the Electrostatically Embedded Many-Body Expansion and the Electrostatically Embedded Many-Body Expansion of the Correlation Energy by Application to Low-Lying Water Hexamers

(2007) Erin E. Dahlke et al.   Journal of Chemical Theory and Computation