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Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
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Origin of the size-dependence of the polarizability per atom in heterogeneous clusters: The case of AlP clusters
inferred← citeshttps://doi.org/10.1063/1.3511784openalex-snapshot
A Hirshfeld-I interpretation of the charge distribution, dipole and quadrupole moments of the halogenated acetylenes FCCH, ClCCH, BrCCH, and ICCH
inferred← citeshttps://doi.org/10.1063/1.4791569openalex-snapshot
ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
inferred← citeshttps://doi.org/10.1063/1.4870498openalex-snapshot
FOHI-D: An iterative Hirshfeld procedure including atomic dipoles
inferred← citeshttps://doi.org/10.1063/1.4894228openalex-snapshot
Deriving the Hirshfeld partitioning using distance metrics
inferred← citeshttps://doi.org/10.1063/5.0076896openalex-snapshot
NNAIMQ: A neural network model for predicting QTAIM charges
inferred← citeshttps://doi.org/10.1063/5.0089466openalex-snapshot
Constrained iterative Hirshfeld charges: A variational approach
inferred← citeshttps://doi.org/10.1080/00268976.2017.1351628openalex-snapshot
Minimally corrected partial atomic charges for non-covalent electrostatic interactions
inferred← citeshttps://doi.org/10.1126/science.ady3571openalex-snapshot
The specificity and structure of DNA cross-linking by the gut bacterial genotoxin colibactin
inferred← citeshttps://doi.org/10.1142/s0219633612500113openalex-snapshot
ATOMIC DIPOLE MOMENT CORRECTED HIRSHFELD POPULATION METHOD
inferred← citeshttps://doi.org/10.1142/s2737416521500010openalex-snapshot
Comparison of Electrostatic Potential Obtained From Different Atomic Point Charges Calculation Methods for a Large Set of Molecules
inferred← citeshttps://doi.org/10.26434/chemrxiv-2024-0ls3mopenalex-snapshot
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga4L6–12 Nanocage
inferred← citeshttps://doi.org/10.26599/nr.2025.94908269openalex-snapshot
Improved selectivity of CH 4 /CO 2 within 1D channel of COFs realized by pore wall functionalization strategy
inferred← citeshttps://doi.org/10.3390/chemistry8030034openalex-snapshot
Atomic Charges from Machine-Learned Charge Densities: Consistency and Substituent Effects
inferred← citeshttps://doi.org/10.3390/e28030362openalex-snapshot
The Scaled Hirshfeld Partitioning: Mathematical Development and Information-Theoretic Foundation
inferred← citeshttps://doi.org/10.48550/arxiv.1701.01714openalex-snapshot
Comment on "Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development"
inferred← citeshttps://doi.org/10.5155/eurjchem.17.1.1-12.2732openalex-snapshot
Correlative analysis among experimental and theoretical structural, thermochemical, and molecular spectroscopic parameters of crystals of mandelic acid
inferred← citeshttps://doi.org/10.6023/a23040134openalex-snapshot
Electronic Structure of Covalent Organic Frameworks COF66 and COF366: from Monomers to Two-Dimensional Framework
inferred← citeshttps://doi.org/10.70675/d0667c2cz9cd4z4283za82bzd632c430f26bopenalex-snapshot
Advancing Large-Scale Molecular Dynamics through Machine Learning
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Science and Advanced Computing — runs a structured editorial panel for researchers
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