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- Journal Article
- A1
- open access
A simple algorithm for the Kohn-Sham inversion problem applicable to general target densities
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- Journal Article
- A1
- open access
Information-theoretic approaches to atoms-in-molecules : Hirshfeld family of partitioning schemes
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- Journal Article
- A1
- open access
Method for making 2-electron response reduced density matrices approximately N-representable
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Fuzzy atoms in molecules from Bregman divergences
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Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods
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Hirshfeld partitioning from non-extensive entropies
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Going beyond the three-state ensemble model : the electronic chemical potential and Fukui function for the general case
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Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
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- Journal Article
- A1
- open access
Strategies for extending geminal-based wavefunctions : open shells and beyond
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Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
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When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
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The local response of global descriptors
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Communication: Two types of flat-planes conditions in density functional theory
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- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
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Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
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- Journal Article
- A1
- open access
An explicit approach to conceptual density functional theory descriptors of arbitrary order
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How pervasive is the Hirshfeld partitioning?
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CheMPS2 : improved DMRG-SCF routine and correlation functions
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- Journal Article
- A1
- open access
Six questions on topology in theoretical chemistry
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The influence of Ser-154, Cys-113, and the phosphorylated threonine residue on the catalytic reaction mechanism of Pin1