Water nanodroplets: Predictions of five model potentials

Small clusters of formic acid: Tests and applications of density functional theory with dispersion-correcting potentials

(2013) Ajit J. Thakkar   CHEMICAL PHYSICS LETTERS

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

Water Tetramer, Pentamer, and Hexamer in Inert Matrices

(2012) J. Ceponkus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

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

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

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

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

A Fully Size-Resolved Perspective on the Crystallization of Water Clusters

(2012) C. C. Pradzynski et al.   SCIENCE

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

(2012) C. Perez et al.   SCIENCE

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   CHEMICAL PHYSICS

Energetic and fragmentation stability of water clusters (H2O)n, n=2–30

(2011) Xiaojie Liu et al.   CHEMICAL PHYSICS LETTERS

Structural studies of the water pentamer

(2011) Frank Ramírez et al.   CHEMICAL PHYSICS LETTERS

Interaction energies of large clusters from many-body expansion

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

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H2O)n,n= 3–10

(2011) Desiree M. Bates et al.   Journal of Chemical Theory and Computation

Fast Nuclear Spin Conversion in Water Clusters and Ices: A Matrix Isolation Study

(2011) Russell Sliter et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Monte Carlo Temperature Basin Paving with Effective Fragment Potential: An Efficient and Fast Method for Finding Low-Energy Structures of Water Clusters (H2O)20and (H2O)25

(2011) Sudhanshu Shanker et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Discovering Unique, Low-Energy Pure Water Isomers: Memetic Exploration, Optimization, and Landscape Analysis

(2010) Harold Soh et al.   IEEE TRANSACTIONS ON EVOLUTIONARY COMPUTATION

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Computational studies of the stability of the (H2O)100 nanodrop

(2010) Annika Lenz et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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

Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol−(H2O)n(∼20 ≤n≤ ∼50)

(2010) Toru Hamashima 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

Are there any magic numbers for water nanodroplets, (H2O)n, in the range 36 ≤n≤ 50?

(2010) Sergey Kazachenko et al.   MOLECULAR PHYSICS

Improved minima-hopping. TIP4P water clusters, (H2O)n with n⩽37

(2009) Sergey Kazachenko et al.   CHEMICAL PHYSICS LETTERS

Theoretical study on icosahedral water clusters

(2009) Oleksandr Loboda et al.   CHEMICAL PHYSICS LETTERS

A theoretical study of water equilibria: The cluster distribution versus temperature and pressure for (H2O)n, n=1–60, and ice

(2009) Annika Lenz et al.   JOURNAL OF CHEMICAL PHYSICS

Clusters of classical water models

(2009) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Structures of Thermal, Mass-Selected Water Clusters Probed with Hydrophobic Ion Tags and Infrared Photodissociation Spectroscopy

(2009) James S. Prell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Development of an Efficient Geometry Optimization Method for Water Clusters

(2008) Hiroshi Takeuchi   Journal of Chemical Information and Modeling

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