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20 merged results for "Molecular Electron Density Theory"

Partial results: at least one source did not answer. Available results are shown rather than treating an upstream outage as zero matches.

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  1. Regulating Surface Electron Dynamics Enables Selective C─N Coupling in Photoelectrochemical Oxime Synthesis.

    Li Z, Wang T, Zhang F, Xu J · 2026 · Angewandte Chemie (International ed. in English)

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1002/anie.8769472

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  2. Photoelectron Imaging Spectroscopy of Ta(4)O(n) (-) (n = 0-9) Clusters.

    Huo B, Li NZ, Li ZY, Liu QY · 2026 · Chemphyschem : a European journal of chemical physics and physical chemistry

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1002/cphc.70568

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  3. Quantitative assessment of the effect of basis set superposition error on the electron density of molecular complexes by means of quantum molecular similarity measures

    Salvador, Pedro, Fradera, Xavier, Duran, Miquel · 2009

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.1002/qua.22039

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  4. Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules

    Nilesh Vats, Devendra S. Negi, Deobrat Singh, Wilfried Sigle · 2021

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.1002/smll.202102037

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  5. Ligand Field Induced Electronic Structure Modulation Enables Triple Redox Activity in Prussian Blue Analogue Molecular Magnet for Advanced Potassium Ion Battery.

    Maiti N, Bhatt P, Sharma MK, Meena SS · 2026 · Small (Weinheim an der Bergstrasse, Germany)

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1002/smll.75891

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  6. A molecular electron density theory study of the participation of tetrazines in aza-Diels–Alder reactions

    Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez · 2020

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.1039/d0ra01548b

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  7. Complexation mechanism in LiH-ammonia borane complexes: insights from chemical shielding and vibrational analysis.

    Krishna, Saini LK, Pandey M · 2026 · Physical chemistry chemical physics : PCCP

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6cp01965j

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  8. 3,4-Dicyanofuroxan and its heavier congeners: chalcogen-dependent switching between π- and σ-hole interactions in chalcogen bonding-based recognition and sensing of Lewis bases.

    Zhang Y, Zeng X, Zibarev AV, Wang H · 2026 · Physical chemistry chemical physics : PCCP

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6cp02749k

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  9. Reactivity and adsorption mechanisms in polymer-graphene nanocomposites: a theoretical investigation on polypyrrole based systems.

    Deienno AC, Batagin-Neto A · 2026 · Physical chemistry chemical physics : PCCP

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6cp03225g

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  10. Multireference perturbation theory (MRPT) geometry optimisations with scalar-relativistic effects: effective core potential (ECP) and spin-free X2C Hamiltonian.

    Park JW · 2026 · Faraday discussions

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6fd00057f

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  11. Machine learning guided O(2) reduction to H(2)O(2) on BN co-doped γ-graphyne: insights from time-domain atomistic dynamics.

    Kumar S, Maji D, Barman D, Sarkar P · 2026 · Nanoscale

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6nr01885h

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  12. Precursor-driven synthesis of copper nanoparticles: bridging experiment and theory in nuclearity effects.

    Irle-Belmont J, Pouzens JT, Feron M, Vendier L · 2026 · Nanoscale

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in pubmed · DOI 10.1039/d6nr02559e

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    • not scoredOpen access status: Not checked or no result supplied; no credibility inference made. Source: No authority result supplied; license: Unknown
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    • not scoredPublication version: A publication version was supplied but is not scored. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  13. One-particle density matrix polarization susceptibility tensors

    Bartosz Blasiak · 2018

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.1063/1.5051995

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    • not scoredPublication version: A publication version was supplied but is not scored. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  14. Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory

    Mar Ríos-Gutiérrez, Luis R. Domingo, M'hamed Essefar, Ali Oubella · 2020

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.3390/molecules25051085

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  15. A core-level electron spectroscopy study of gas-phase 1,2,3-benzotriazole and methyl derivatives.

    Bölke S, Nicolas C, Bozek J, Peisert H · 2026 · Beilstein journal of nanotechnology

    limited evidence Transparent signal score 45/100 · policy 1.0.0

    Found in pubmed · DOI 10.3762/bjnano.17.88

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    • supportingOpen access status: Normalized open-access status: open. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
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    • not scoredPublication version: A publication version was supplied but is not scored. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  16. Figure 2 from: Susi T (2015) Heteroatom quantum corrals and nanoplasmonics in graphene (HeQuCoG). Research Ideas and Outcomes 1: e7479. https://doi.org/10.3897/rio.1.e7479

    Susi, Toma · 2015

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.3897/rio.1.e7479.figure2

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  17. Reproducibility Data and Computational Workflow for Nuclear Fukui Response and Marcus Inner-Sphere Reorganization

    Chamorro, Eduardo, Elizabeth, Rincón · 2026

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.5281/zenodo.22646866

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  18. Diagrammatic Calculus for Mixed Charge–Potential Response in Conceptual Density Functional Theory: Code and Reproducibility Data

    Chamorro, Eduardo, Rincón, Elizabeth · 2026

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.5281/zenodo.22850900

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    • not scoredPublication version: A publication version was supplied but is not scored. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  19. Understanding [3 + 2] cycloaddition reactions from the molecular electron density perspective : A new theoretical outlook on organic reactions

    Asmita Mondal, Avijit Banerji, Nivedita Acharjee · 2022 · Education in Chemical Science and Technology

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.5281/zenodo.6822007

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer
  20. Charge Transfer and Optical Characteristics of cyclopenta-diene based Oligomers

    Mrs. Jothi Balakrishnan, Mr. Stephen A. David, Mr. Palanisamy Subramaniam, Mr. Selvaraju Karuppanan · 2023 · International Journal of Current Science Research and Review

    limited evidence Transparent signal score 43/100 · policy 1.0.0

    Found in zenodo · DOI 10.5281/zenodo.8173493

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    • cautionMetadata completeness: 5 of 6 scored descriptive metadata groups are present; missing fields increase uncertainty. Source: Normalized work metadata; license: Caller-provided; provenance license not supplied to scorer