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First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems
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Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
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Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N 4
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Neural Network Based Quasi-diabatic Representation for S 0 and S 1 States of Formaldehyde
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High-Fidelity Potential Energy Surfaces for Gas-Phase and Gas–Surface Scattering Processes from Machine Learning
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New Perspectives on CO 2 –Pt(111) Interaction with a High-Dimensional Neural Network Potential Energy Surface
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How van der Waals interactions determine the unique properties of water
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Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional
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Signatures of a liquid–liquid transition in an ab initio deep neural network model for water
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Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions
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Quasi-classical trajectory analysis with isometric feature mapping and locally linear embedding: deep insights into the multichannel reaction on an NH 3 + ( 4 A) potential energy surface
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Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
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Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
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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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Toward Chemical Accuracy in the Description of Ion–Water Interactions through Many-Body Representations. I. Halide–Water Dimer Potential Energy Surfaces
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Ion-mediated hydrogen-bond rearrangement through tunnelling in the iodide–dihydrate complex
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Specific Ion Effects on Hydrogen-Bond Rearrangements in the Halide–Dihydrate Complexes
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Halide Ion Microhydration: Structure, Energetics, and Spectroscopy of Small Halide–Water Clusters
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Chemical accuracy in modeling halide ion hydration from many-body representations
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Many-Body Effects Determine the Local Hydration Structure of Cs + in Solution
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Data-Driven Many-Body Models for Molecular Fluids: CO 2 /H 2 O Mixtures as a Case Study
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Data-Driven Many-Body Models with Chemical Accuracy for CH 4 /H 2 O Mixtures
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Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme
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A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
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Toward a Practical Method for Adaptive QM/MM Simulations
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Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations
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Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems
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Multiscale Modeling of Chemistry in Water: Are We There Yet?
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Developing adaptive QM/MM computer simulations for electrochemistry
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An Algorithm for Adaptive QC/MM Simulations
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Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition
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Adaptive QM/MM for Molecular Dynamics Simulations: 5. On the Energy-Conserved Permuted Adaptive-Partitioning Schemes
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Polarizable Atomic Multipole Water Model for Molecular Mechanics Simulation
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Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model
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Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model
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Excited States in Solution through Polarizable Embedding
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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding
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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
Water Molecule Interactions
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December 1970
Intermolecular energies of small water polymers
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December 1969
Nonadditivity of interaction in water trimers
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March 1980
Revisiting small clusters of water molecules
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November 1986
Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. I. Optimal structures and vibrational spectra
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December 1993
The structure of the water trimer from ab initio calculations
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Ab Initio Study of Cooperativity in Water Chains: Binding Energies and Anharmonic Frequencies
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Interaction energies of large clusters from many-body expansion
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Predictions of the Properties of Water from First Principles
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Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
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Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water
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Two-component, ab initio potential energy surface for CO 2 —H 2 O, extension to the hydrate clathrate, CO 2 @(H 2 O) 20 , and VSCF/VCI vibrational analyses of both
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An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
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April 1984
Density functional theory is straying from the path toward the exact functional
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The Importance of Being Inconsistent
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What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite
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A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons
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Comparison of the performance of exact-exchange-based density functional methods
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Self-interaction corrections in density functional theory
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Self-Interaction Error in Density Functional Theory: An Appraisal
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Delocalization errors in density functionals and implications for main-group thermochemistry
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Challenges for Density Functional Theory
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Ions in solution: Density corrected density functional theory (DC-DFT)
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Improved DFT Potential Energy Surfaces via Improved Densities
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Halogen and Chalcogen Binding Dominated by Density-Driven Errors
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Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
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Use of the rVV10 Nonlocal Correlation Functional in the B97M-V Density Functional: Defining B97M-rV and Related Functionals
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Density‐functional thermochemistry. III. The role of exact exchange
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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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
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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Software update: the ORCA program system, version 4.0: Software update
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Quadrature schemes for integrals of density functional theory
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March 1993
Quadratures on a sphere
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January 1976
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3
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February 2017
Exchange-hole dipole moment and the dispersion interaction
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A post-Hartree–Fock model of intermolecular interactions
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A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
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Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
https://doi.org/10.1021/ct200866d
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The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited
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Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy
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The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
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June 2012
The curious case of the water hexamer: Cage vs. Prism
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Monitoring Water Clusters “Melt” Through Vibrational Spectroscopy
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Binding energy of the ring form of (H 2 O) 6 : Comparison of the predictions of conventional and localized‐orbital MP2 calculations
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Theoretical Characterization of the (H 2 O) 21 Cluster: Application of an n -body Decomposition Procedure †
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The vibrational proton potential in bulk liquid water and ice
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Density Functional Analysis: The Theory of Density-Corrected DFT
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Density Sensitivity of Empirical Functionals
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Ab initio studies of cyclic water clusters (H 2 O) n , n =1–6. II. Analysis of many‐body interactions
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Self-interaction error overbinds water clusters but cancels in structural energy differences
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Insights into Current Limitations of Density Functional Theory
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