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Reactivity and Charge Transfer Beyond the Parabolic Model: the "|Δμ| Big is Good" Principle.
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- ChemistrySelect, 2021, v. 6, n. 1, p. 96, doi. 10.1002/slct.202004055
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Systematic treatment of spin-reactivity indicators in conceptual density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1995-5
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Comments on "On the non-integer number of particles in molecular system domains: treatment and description".
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1945-2
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Charge transfer and chemical potential in 1,3-dipolar cycloadditions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 7, p. 1, doi. 10.1007/s00214-016-1924-7
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Inductive proof of Borchardt's theorem.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 3, p. 802, doi. 10.1007/s10910-023-01561-w
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On the impossibility of unambiguously selecting the best model for fitting data.
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- Journal of Mathematical Chemistry, 2019, v. 57, n. 7, p. 1755, doi. 10.1007/s10910-019-01035-y
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- Article
Insights into Hildebrand Solubility Parameters – Contributions from Cohesive Energies or Electrophilicity Densities?
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- ChemPhysChem, 2024, v. 25, n. 1, p. 1, doi. 10.1002/cphc.202300566
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- Article
Theoretical Insights into Specific Ion Effects and Strong‐Weak Acid‐Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.
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- ChemPhysChem, 2020, v. 21, n. 23, p. 2605, doi. 10.1002/cphc.202000644
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- Article
Exploring activity landscapes with extended similarity: is Tanimoto enough?
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- Molecular Informatics, 2023, v. 42, n. 7, p. 1, doi. 10.1002/minf.202300056
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- Article
Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets.
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- Molecular Informatics, 2022, v. 41, n. 6, p. 1, doi. 10.1002/minf.202100285
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- Article
Differential Consistency Analysis: Which Similarity Measures can be Applied in Drug Discovery?
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- Molecular Informatics, 2021, v. 40, n. 7, p. 1, doi. 10.1002/minf.202060017
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- Article
Sampling and Mapping Chemical Space with Extended Similarity Indices.
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- Molecules, 2023, v. 28, n. 17, p. 6333, doi. 10.3390/molecules28176333
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- Article
Geometrical distortions and charge transfer in munchnöne regio-selectivity: A conceptual density functional study.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 24, p. n/a, doi. 10.1002/qua.25444
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- Article
Interpolating Hamiltonians in chemical compound space.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 14, p. n/a, doi. 10.1002/qua.25384
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- Article
Deflation techniques in quantum chemistry: Excited states from ground states.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 22, p. 2478, doi. 10.1002/qua.24486
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- Article
Fanpy : A python library for prototyping multideterminant methods in ab initio quantum chemistry.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 697, doi. 10.1002/jcc.27034
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- Article
Extended continuous similarity indices: theory and application for QSAR descriptor selection.
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- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 3, p. 157, doi. 10.1007/s10822-022-00444-7
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- Article
Formal theory of the comparative relations: its application to the study of quantum similarity and dissimilarity measures and indices.
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- Journal of Mathematical Chemistry, 2010, v. 47, n. 4, p. 1344, doi. 10.1007/s10910-009-9658-6
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- Article
Alternative weighting schemes for fine‐tuned extended similarity indices.
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- Journal of Chemometrics, 2024, v. 38, n. 9, p. 1, doi. 10.1002/cem.3558
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- Article
Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
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- Journal of Cheminformatics, 2022, v. 14, n. 1, p. 1, doi. 10.1186/s13321-022-00661-0
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- Article
Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics†.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00505-3
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Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selection.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00504-4
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- Article
Perturbed reactivity descriptors in the two parabolas model of fractional electron number.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 10, p. 1, doi. 10.1007/s00214-023-03048-y
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- Article
A kinetic perspective of charge transfer reactions: the downfall of hard/soft acid/base interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 5, p. 1, doi. 10.1007/s00214-023-02992-z
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Ranking the energy minima of the 20 natural amino acids using conceptual tools.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 11, p. 1, doi. 10.1007/s00214-022-02929-y
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- Article
Hammett constants from density functional calculations: charge transfer and perturbations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 1, p. 1, doi. 10.1007/s00214-021-02863-5
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Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02840-y
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- Article
The "|Δμ| big is good" rule, the maximum hardness, and minimum electrophilicity principles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2435-0
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Dipolar cycloadditions and the "|Δμ| big is good" rule: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2391-0
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Machine learning models for classification tasks related to drug safety.
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- Molecular Diversity, 2021, v. 25, n. 3, p. 1409, doi. 10.1007/s11030-021-10239-x
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- Article