The vibrational proton potential in bulk liquid water and ice
|
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|
April 2008 |
Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis
|
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|
August 2019 |
Generalized Gradient Approximation Made Simple
|
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|
October 1996 |
Correlation Consistent Gaussian Basis Sets for H, B–Ne with Dirac–Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations
|
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|
April 2013 |
The spectroscopic signature of the “all-surface” to “internally solvated” structural transition in water clusters in the n=17–21 size regime
|
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|
May 2005 |
A quantitative account of quantum effects in liquid water
|
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|
October 2006 |
Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen−π Interactions
|
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|
August 2019 |
Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy
|
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|
May 2017 |
Predictions of the Properties of Water from First Principles
|
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|
March 2007 |
Polarizable Water Potential Derived from a Model Electron Density
|
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|
October 2021 |
Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field
|
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|
October 2009 |
Predictions for water clusters from a first-principles two- and three-body force field
|
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|
May 2014 |
Beyond Badger’s Rule: The Origins and Generality of the Structure–Spectra Relationship of Aqueous Hydrogen Bonds
|
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|
February 2019 |
How good are polarizable and flexible models for water: Insights from a many-body perspective
|
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|
August 2020 |
The binding energies of the D2d and S4 water octamer isomers: High-level electronic structure and empirical potential results
|
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|
January 2004 |
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase
|
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|
June 2022 |
Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. II. Analysis of many‐body interactions
|
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|
May 1994 |
Characterization of a cage form of the water hexamer
|
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|
June 1996 |
Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water
|
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|
October 2015 |
Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17
|
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|
July 2011 |
Pinning Down the Water Hexamer
|
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|
May 2012 |
Atlas of putative minima and low-lying energy networks of water clusters n = 3–25
|
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|
December 2019 |
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions
|
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|
October 2020 |
An accurate analytic representation of the water pair potential
|
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January 2008 |
The Water Dipole Moment in Water Clusters
|
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February 1997 |
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
|
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|
November 2011 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
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|
April 2010 |
Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism
|
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March 2016 |
Recent developments in the general atomic and molecular electronic structure system
|
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April 2020 |
Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
|
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|
May 2012 |
Infrared detection of (H 2 O) 20 isomers of exceptional stability: a drop-like and a face-sharing pentagonal prism cluster
|
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January 2014 |
Water clusters: Untangling the mysteries of the liquid, one molecule at a time
|
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|
September 2001 |
Estimating 3-D location parameters using dual number quaternions
|
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|
November 1991 |
Tetrahedral structure or chains for liquid water
|
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|
May 2006 |
Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
|
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|
January 1981 |
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
|
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|
February 2008 |
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
|
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April 2009 |
Study of Small Water Clusters Using the Effective Fragment Potential Model
|
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March 1998 |
Breaking the bottleneck: Use of molecular tailoring approach for the estimation of binding energies at MP2/CBS limit for large water clusters
|
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|
March 2016 |
A general purpose model for the condensed phases of water: TIP4P/2005
|
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December 2005 |
Tinker‐OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs
|
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|
June 2017 |
High-level ab initio calculations for the four low-lying families of minima of(H2O)20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks
|
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|
April 2005 |
Water Clusters
|
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|
February 1996 |
Lowest-Energy Structures of Water Clusters (H 2 O) 11 and (H 2 O) 13
|
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|
October 2006 |
Surface Vibrations of Large Water Clusters by He Atom Scattering
|
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|
March 1998 |
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
|
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|
May 2016 |
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
|
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|
July 2014 |
The missing term in effective pair potentials
|
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|
November 1987 |
Dispersion Interactions in Water Clusters
|
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May 2017 |
A Fully Size-Resolved Perspective on the Crystallization of Water Clusters
|
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|
September 2012 |
The parametrization of a Thole-type all-atom polarizable water model from first principles and its application to the study of water clusters ( n =2–21) and the phonon spectrum of ice Ih
|
journal
|
March 1999 |
An accurate and efficient computational protocol for obtaining the complete basis set limits of the binding energies of water clusters at the MP2 and CCSD(T) levels of theory: Application to (H 2 O) m , m = 2-6, 8, 11, 16, and 17
|
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|
June 2015 |
Formation of Exotic Networks of Water Clusters in Helium Droplets Facilitated by the Presence of Neon Atoms
|
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|
March 2017 |
The effective fragment potential: Small clusters and radial distribution functions
|
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January 2004 |
Development of transferable interaction models for water. II. Accurate energetics of the first few water clusters from first principles
|
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January 2002 |
On the Contribution of Vibrational Anharmonicity to the Binding Energies of Water Clusters
|
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|
April 2005 |
A solution for the best rotation to relate two sets of vectors
|
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September 1976 |
A CCSD(T)-Based 4-Body Potential for Water
|
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|
October 2021 |
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A ′ 1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S
|
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|
November 1976 |
Structural transitions and dipole moment of water clusters (H2O)n=4–100
|
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July 2010 |
CHEMISTRY: Enhanced: The Structure of Protonated Water Clusters
|
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May 2004 |
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
|
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November 2013 |
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
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September 2014 |
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16
|
journal
|
October 2010 |
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
|
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May 2000 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
|
journal
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January 1989 |
Quantifying Hydrogen Bond Cooperativity in Water: VRT Spectroscopy of the Water Tetramer
|
journal
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January 1996 |
Optimal geometries and harmonic vibrational frequencies of the global minima of water clusters (H 2 O) n , n = 2–6, and several hexamer local minima at the CCSD(T) level of theory
|
journal
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September 2013 |
Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages
|
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August 2021 |
Benchmark Study of the Interaction Energy for an (H 2 O) 16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results
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June 2013 |
AMOEBA+ Classical Potential for Modeling Molecular Interactions
|
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|
May 2019 |
Simple intramolecular model potentials for water
|
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|
June 1987 |
Interaction energies of large clusters from many-body expansion
|
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December 2011 |
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
|
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November 2016 |
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
|
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March 2014 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
|
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September 2010 |
Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer
|
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May 2013 |
Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase
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July 2016 |
Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
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February 2002 |
An Interpretation of the Enhancement of the Water Dipole Moment Due to the Presence of Other Water Molecules
|
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June 2008 |
SciPy 1.0: fundamental algorithms for scientific computing in Python
|
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February 2020 |
Density‐functional thermochemistry. III. The role of exact exchange
|
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|
April 1993 |
A potential model for the study of ices and amorphous water: TIP4P/Ice
|
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|
June 2005 |
Accurate Predictions of Water Cluster Formation, (H 2 O) n =2−10
|
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|
November 2010 |
Hydrogen Bond Cooperativity and the Three-Dimensional Structures of Water Nonamers and Decamers
|
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October 2014 |
Water nanodroplets: Predictions of five model potentials
|
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May 2013 |
Tinker 8: Software Tools for Molecular Design
|
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August 2018 |
A random‐walk simulation of the Schrödinger equation: H + 3
|
journal
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August 1975 |
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited
|
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|
March 2006 |
Infrared cavity ringdown spectroscopy of water clusters: O–D stretching bands
|
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December 1998 |
Measurement of quantum tunneling between chiral isomers of the cyclic water trimer
|
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September 1992 |
High-level ab initio calculations for the four low-lying families of minima of (H[sub 2]O)[sub 20]. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials
|
journal
|
January 2004 |
Low energy isomers of (H2O)25 from a hierarchical method based on Monte Carlo temperature basin paving and molecular tailoring approaches benchmarked by MP2 calculations
|
journal
|
October 2014 |
Cooperativity and hydrogen bonding network in water clusters
|
journal
|
August 2000 |
A Novel Approach to Parallel Coupled Cluster Calculations: Combining Distributed and Shared Memory Techniques for Modern Cluster Based Systems
|
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|
May 2007 |
Quantum Monte Carlo calculations of the dissociation energy of the water dimer
|
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September 2006 |
A New, Dispersion-Driven Intermolecular Arrangement for the Benzene–Water Octamer Complex: Isomers and Analysis of their Vibrational Spectra
|
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|
July 2016 |
The Role of Anharmonicity in Hydrogen-Bonded Systems: The Case of Water Clusters
|
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|
August 2011 |
Building Water Models: A Different Approach
|
journal
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October 2014 |
Accurate structures and binding energies for small water clusters: The water trimer
|
journal
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May 1999 |
The formation of cyclic water complexes by sequential ring insertion: Experiment and theory
|
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July 2002 |
Application of a semi‐empirical dispersion correction for modeling water clusters
|
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October 2018 |
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
|
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March 1997 |
Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential
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December 2019 |
Infrared spectroscopy of small size‐selected water clusters
|
journal
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January 1996 |
The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials
|
journal
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May 2006 |
Systematic Improvement of a Classical Molecular Model of Water
|
journal
|
August 2013 |
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
|
journal
|
March 2011 |