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Toy models reveal intrinsic biases in NICS : insights to verify NICS interpretations
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- Journal Article
- A1
- open access
The role of the parameter landscape in Hartree–Fock quantum computing benchmarks
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- Conference Paper
- C3
- open access
Parameterized landscapes in quantum computing Hartree–Fock : implications for benchmarking noisy quantum devices
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- Conference Paper
- C3
- open access
Obtaining orbitals in which quantum seniority-based subspace expansion is accurate and efficiently measurable
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- Journal Article
- A1
- open access
Spin-generator coordinate method for electronic structure
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- Journal Article
- A1
- open access
Quantum information patterns between atoms in a molecule
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- Journal Article
- A1
- open access
Variational Hirshfeld partitioning : general framework and the additive variational Hirshfeld partitioning method
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- Journal Article
- A1
- open access
Impact of conformation and intramolecular interactions on vibrational circular dichroism spectra identified with machine learning
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- Journal Article
- A1
- open access
Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
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- Journal Article
- A1
- open access
Capturing correlation in the spin frustrated H3-ring using the generator coordinate method and spin-constrained generalised Hartree-Fock states