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Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

https://doi.org/10.1021/jz402663k
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Cyclic polyethers and their complexes with metal salts
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Quantum Monte Carlo simulations of solids
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Supramolecular Chemistry

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Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene
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Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory
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Properties of reactive oxygen species by quantum Monte Carlo
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Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion
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Analyzing the errors of DFT approximations for compressed water systems
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Intermolecular symmetry-adapted perturbation theory study of large organic complexes
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Many-body exchange-overlap interactions in rare gases and water
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Many-body dispersion effects in the binding of adsorbates on metal surfaces
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Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations
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Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate
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Perspective: How good is DFT for water?
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Communication: Charge-population based dispersion interactions for molecules and materials
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The nature of three-body interactions in DFT: Exchange and polarization effects
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Periodic modeling of zeolite Ti-LTA
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Perturbed path integrals in imaginary time: Efficiently modeling nuclear quantum effects in molecules and materials
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Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
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B97-3c: A revised low-cost variant of the B97-D density functional method
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Anomalous van der Waals-Casimir interactions on graphene: A concerted effect of temperature, retardation, and non-locality
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Understanding non-covalent interactions in larger molecular complexes from first principles
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A generally applicable atomic-charge dependent London dispersion correction
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Off-the-shelf DFT-DISPersion methods: Are they now “on-trend” for organic molecular crystals?
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Platinum, gold, and silver standards of intermolecular interaction energy calculations
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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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Coupled cluster benchmarks of large noncovalent complexes: The L7 dataset as well as DNA–ellipticine and buckycatcher–fullerene
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Tunable van der Waals interactions in low-dimensional nanostructures
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Many-body van der Waals interactions beyond the dipole approximation
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Energies, structures, and harmonic frequencies of small water clusters from the direct random phase approximation
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NENCI-2021. I. A large benchmark database of non-equilibrium non-covalent interactions emphasizing close intermolecular contacts
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Diffusion quantum Monte Carlo method on diradicals using single- and multi-determinant-Jastrow trial wavefunctions and different orbitals
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Many-body dispersion in model systems and the sensitivity of self-consistent screening
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Quantum Drude oscillators coupled with Coulomb potential as an efficient model for bonded and non-covalent interactions in atomic dimers
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Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
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Canonical coupled cluster binding benchmark for nanoscale noncovalent complexes at the hundred-atom scale
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Accurate noncovalent interactions in atomistic systems via quantum Drude oscillators
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Quantum Monte Carlo assessment of density functionals for π-electron molecules: ethylene and bifuran
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Electric tuning of the surface and quantum well states in Bi2Se3 films: a first-principles study
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Roadmap on post-DFT methods for nanoscience
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Performance of small basis set Hartree–Fock methods for modeling non-covalent interactions
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Beyond-dipole van der Waals contributions within the many-body dispersion framework
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Quantum Information Perspective on Many-Body Dispersive Forces
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Nonadditive properties of van der Waals interactions in a one-dimensional dipole array
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Structures of bulk hexagonal post transition metal chalcogenides from dispersion-corrected density functional theory
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Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
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Cohesive properties of noble metals by van der Waals–corrected density functional theory: Au, Ag, and Cu as case studies
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Quantum mechanics of Drude oscillators with full Coulomb interaction
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Bias cancellation in one-determinant fixed-node diffusion Monte Carlo: Insights from fermionic occupation numbers
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Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111)
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Long-Range Repulsion Between Spatially Confined van der Waals Dimers
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Density Functional Model for van der Waals Interactions: Unifying Many-Body Atomic Approaches with Nonlocal Functionals
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Thermal expansion in dispersion-bound molecular crystals
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Quantum-mechanical force balance between multipolar dispersion and Pauli repulsion in atomic van der Waals dimers
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Materials perspective on Casimir and van der Waals interactions
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Electronic coarse graining: Predictive atomistic modeling of condensed matter
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Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions
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Wavelike charge density fluctuations and van der Waals interactions at the nanoscale
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Raman and Infrared Spectral Analysis, Normal Coordinate Analysis, DFT calculations of Novel Schiff Base Containing di-imine moieties.
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2014 Annual Report - Argonne Leadership Computing Facility
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Balancing DFT Interaction Energies in Charged Dimers Precursors to Organic Semiconductors
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Density functional theory for van der Waals complexes: Size matters
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Density functional theory for van der Waals complexes: Size matters
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Density functional theory for van der Waals complexes: Size matters
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One programming model to rule them all: High-performance computational chemistry and applications via OpenMP offloading mode
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First-Principles Prediction of Structures and Properties in Crystals
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Van der Waals Density Functional Theory vdW-DFq for Semihard Materials
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Anion-driven encapsulation of cationic guests inside pyridine[4]arene dimers
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NENCI-2021 Part I: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions Emphasizing Close Intermolecular Contacts
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Advancing Large-Scale Molecular Dynamics through Machine Learning
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