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Numerical Fitting of Molecular Properties to Hermite Gaussians

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What this work says

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

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Molecular Recognition in Organic Crystals: Directed Intermolecular Bonds or Nonlocalized Bonding?
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GROMACS: Fast, flexible, and free
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Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
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The GROMOS software for biomolecular simulation: GROMOS05
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Gaussian induced dipole polarization model
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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Distributed multipole analysis, or how to describe a molecular charge distribution
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Theory of Intermolecular Forces
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Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand−Macromolecule Complexes. A Bottom-Up Strategy
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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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Gas-Phase Production of Molybdenum Carbide, Nitride, and Sulfide Clusters and Nanocrystallites
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Anchoring the water dimer potential energy surface with explicitly correlated computations and focal point analyses
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Intermolecular electrostatic energies using density fitting
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Towards a force field based on density fitting
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Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods
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The exact multicenter multipolar part of a molecular charge distribution and its simplified representations
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Decomposition of the chemisorption bond by constrained variations: Order of the variations and construction of the variational spaces
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Evaluation of charge penetration between distributed multipolar expansions
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An overlap model for estimating the anisotropy of repulsion
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The Theory of Intermolecular Forces
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Atoms in Molecules
inferredcites →https://doi.org/10.1142/9789812775702_0048openalex-snapshot
DENSITY FUNCTIONAL THEORY CALCULATION OF TRANSITION METAL CLUSTERS

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments
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Systematic preparation method of a molecular model explicitly describing electron distributions for halogen bonds
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Synthesis, structure, photophysical properties and DFT investigation of novel Zn(II) complexes bearing π-extended 8-hydroxyquinoline-derived ligands
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CuGBasis: High-performance CUDA/Python library for efficient computation of quantum chemistry density-based descriptors for larger systems
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M-Chem: a modular software package for molecular simulation that spans scientific domains
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Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules
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Multipolar Force Fields for Atomistic Simulations
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Parameterization of Ionic Liquids and Applications in Various Chemical Systems
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