Examination of the hydrogen-bonding networks in small water clusters (n = 2–5, 13, 17) using absolutely localized molecular orbital energy decomposition analysis
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journal
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January 2012 |
Embedded Mean-Field Theory
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journal
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January 2015 |
Structural, electronic, and bonding properties of liquid water from first principles
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journal
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August 1999 |
Principles for a direct SCF approach to LICAO - MO ab - initio calculations : Direct
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journal
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September 1982 |
Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics
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journal
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June 2019 |
A molecular-orbital derived polarization potential for liquid water
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journal
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August 1998 |
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
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journal
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September 2007 |
Molecular multipole moments of water molecules in ice Ih
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journal
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September 1998 |
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
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journal
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August 2007 |
An efficient self-consistent field method for large systems of weakly interacting components
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journal
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May 2006 |
Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters
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journal
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March 2015 |
Extending the density functional embedding theory to finite temperature and an efficient iterative method for solving for embedding potentials
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journal
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March 2016 |
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method
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journal
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May 2017 |
Electron distribution in water
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journal
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June 2000 |
Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm
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journal
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July 2015 |
Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules
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journal
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April 2007 |
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
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journal
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August 2014 |
Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory
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journal
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February 1999 |
Nearsightedness of electronic matter
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journal
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August 2005 |
Embedded Mean-Field Theory with Block-Orthogonalized Partitioning
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journal
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March 2017 |
The Water Dipole Moment in Water Clusters
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journal
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February 1997 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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journal
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September 2014 |
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
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journal
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November 2011 |
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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journal
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April 1990 |
Polarizability of water clusters: An ab initio investigation
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journal
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May 2003 |
An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals
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journal
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August 2015 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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journal
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April 2017 |
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion
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journal
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October 2012 |
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
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journal
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November 2006 |
Electron Donation in the Water-Water Hydrogen Bond
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journal
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December 2008 |
Infrared and Raman Spectroscopy of Liquid Water through “First-Principles” Many-Body Molecular Dynamics
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journal
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February 2015 |
Aiming for Benchmark Accuracy with the Many-Body Expansion
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journal
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June 2014 |
Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory †
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journal
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October 2009 |
Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method
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journal
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February 2012 |
Practical Approaches to Green Solvents
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journal
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August 2002 |
Regularized orbital-optimized second-order perturbation theory
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journal
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December 2013 |
A Simple, Exact Density-Functional-Theory Embedding Scheme
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journal
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July 2012 |
Robust three-body water simulation model
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journal
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May 2011 |
Assessing Many-Body Effects of Water Self-Ions. I: OH – (H 2 O) n Clusters
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journal
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March 2018 |
A fifth-order perturbation comparison of electron correlation theories
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journal
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May 1989 |
Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
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journal
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August 2018 |
Fragmentation Methods: A Route to Accurate Calculations on Large Systems
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journal
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August 2011 |
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory
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journal
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March 2016 |
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.
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text
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January 2016 |
Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations
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journal
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January 1997 |
Molecular dynamics study of water clusters, liquid, and liquid–vapor interface of water with many-body potentials
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journal
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May 1997 |
Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals
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journal
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April 2013 |
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions
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journal
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May 2016 |
Generalized X-Pol Theory and Charge Delocalization States
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journal
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July 2010 |
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
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journal
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March 1999 |
Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals
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journal
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January 2015 |
Property-optimized Gaussian basis sets for molecular response calculations
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journal
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October 2010 |
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ω B97M(2) double hybrid density functional
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journal
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June 2018 |
Infrared Spectra of C 2 H 6 , C 2 H 4 , C 2 H 2 , and CO 2 Aerosols Potentially Formed in Titan’s Atmosphere †
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journal
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October 2009 |
Current Status of the AMOEBA Polarizable Force Field
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journal
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March 2010 |
Surface-embedded Green-function method: A formulation using a linearized-augmented-plane-wave basis set
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journal
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April 2001 |
Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
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journal
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May 2003 |
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
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journal
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November 2013 |
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
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journal
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March 2016 |
Design of a Next Generation Force Field: The X-POL Potential
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journal
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August 2007 |
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters
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journal
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May 2007 |
Advanced Potential Energy Surfaces for Condensed Phase Simulation
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journal
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April 2014 |
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
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journal
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September 2015 |
Electrostatically Embedded Many-Body Expansion for Simulations
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journal
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December 2007 |
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
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journal
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April 2000 |
Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions
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journal
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July 2019 |
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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journal
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November 2016 |
The ONIOM Method and Its Applications
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journal
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April 2015 |
Ab Initio Calculations of Cooperativity Effects on Clusters of Methanol, Ethanol, 1-Propanol, and Methanethiol
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journal
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February 2000 |
The embedded many-body expansion for energetics of molecular crystals
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journal
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October 2012 |
Dynamical mean-field theory from a quantum chemical perspective
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journal
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March 2011 |
The limits of local correlation theory: Electronic delocalization and chemically smooth potential energy surfaces
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journal
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January 2008 |
Generalized Self-Energy Embedding Theory
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journal
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May 2017 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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journal
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January 2005 |
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory
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journal
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June 2019 |
Density‐functional thermochemistry. III. The role of exact exchange
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journal
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April 1993 |
Embedded and DFT Calculations on the Crystal Structures of Small Alkanes, Notably Propane
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journal
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March 2017 |
Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals
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journal
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September 1969 |
DGDFT: A massively parallel method for large scale density functional theory calculations
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journal
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September 2015 |
Basis set superposition error free self-consistent field method for molecular interaction in multi-component systems: Projection operator formalism
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journal
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August 2001 |
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes
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journal
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January 2019 |
XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules
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journal
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September 2010 |
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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journal
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June 2016 |
Frozen density functional approach for ab initio calculations of solvated molecules
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journal
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July 1993 |
Theoretical development of the fragment molecular orbital (FMO) method
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book
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January 2006 |
Understanding the many-body expansion for large systems. I. Precision considerations
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journal
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July 2014 |
An examination of the effects of basis set and charge transfer in hydrogen-bonded dimers with a constrained Hartree-Fock method
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journal
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January 1991 |
Thermodynamic properties of carbon dioxide clusters by M06-2X and dispersion-corrected B2PLYP-D theory
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journal
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June 2013 |
Accurate calculation of binding energies for molecular clusters – Assessment of different models
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journal
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June 2016 |
Basis-set convergence of correlated calculations on water
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journal
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June 1997 |
Calculation of smooth potential energy surfaces using local electron correlation methods
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journal
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November 2006 |
A standard grid for density functional calculations
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journal
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July 1993 |
Hydrogen bond cooperativity and electron delocalization in hydrogen fluoride clusters
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journal
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April 2001 |
Structure and Stability of Water Clusters (H 2 O) n , n = 8−20: An Ab Initio Investigation
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journal
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November 2001 |
Global minima and energetics of Li+(H2O)n and Ca2+(H2O)n clusters for n⩽20
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journal
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August 2005 |
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
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journal
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April 2015 |
On the Interfragment Exchange in the X-Pol Method
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journal
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July 2010 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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journal
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January 1988 |
Potential-functional embedding theory for molecules and materials
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journal
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November 2011 |
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
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journal
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May 2016 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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text
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January 1988 |
Dynamical mean-field theory from a quantum chemical perspective
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text
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January 2010 |
A practical guide to density matrix embedding theory in quantum chemistry
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text
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January 2016 |
Generalized self-energy embedding theory
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text
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January 2017 |
Distinguishing Artificial and Essential Symmetry Breaking in a Single Determinant: Approach and Application to the C$_{60}$, C$_{36}$, and C$_{20}$ Fullerenes
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text
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January 2018 |
Two Single-Reference Approaches to Singlet Biradicaloid Problems: Complex, Restricted Orbitals and Approximate Spin-Projection Combined With Regularized Orbital-Optimized Møller-Plesset Perturbation Theory
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text
|
January 2019 |
Third-Order Møller-Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics and Intermolecular Interactions
|
text
|
January 2019 |
Nearsightedness of Electronic Matter
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text
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January 2005 |