Research notebook Chemistry · Physics · Mathematics · Engineering · Art

Notes on molecules, models, and computation.

Every generated number, figure, and table in these notes is traceable to a recorded artifact — code, data, and environment — and the whole site is rebuilt and verified on every commit.

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September 30, 2026 Chemistry research inconclusive traceable

Borazine's EOM-CCSD gap is negative at def2-TZVP; 2b needs more memory

Borazine's EOM-CCSD gap shifts from +117.6 to −47.5 meV; Amendment 1 is non-decisive. The 2b ADC(2) handoff is ready for a team with more compute.

#quantum chemistry#excited states
September 28, 2026 Chemistry research

Borazine keeps its inverted ADC(2) gap

PySCF reproduces borazine's inverted ADC(2) gap; a smaller-basis EOM-CCSD check gives the opposite sign.

#quantum chemistry#excited states
September 9, 2026 Chemistry research supported traceable

Does a denser 90–105° same-geometry SF-TDA bracket keep the Hillel M4 sign change?

A 5° fill of this site's 2026-08-28 same-geometry two-root rematch of Hillel, Rough, Barrett, Pietro, and Mermut (2024) SF-TDA on 4-dimethylamino-4′-nitroazobenzene. The parent note's both-family sign change sat on a 15° 90–105° pair. This note narrows that pair with new constrained optimizations and same-geometry two-root single points at 95° and 100°.

#computational chemistry#azobenzene#SF-TDDFT#push-pull chromophores#intersystem crossing
September 1, 2026 Chemistry understanding

How a brushed glaze becomes glass

A brushed glaze is an aqueous mineral suspension that a kiln turns into a silicate melt and then into a frozen glass. Color and studio texture are properties of the optical species and of how far that melt equilibrates before it freezes.

#chemistry#glaze#glass#color#chromophores#ligand field
August 28, 2026 Chemistry research supported traceable

Does the 2026-08-27 Hillel M4 SF profile-gap survive a same-geometry two-root rematch under Hillel 2024 SF-TDDFT?

An independent same-geometry two-root rematch of this site's 2026-08-27 Hillel M4 SF-TDA geometries at the Hillel, Rough, Barrett, Pietro, and Mermut (2024) electronic-structure level. The parent note's sign change was a separately relaxed profile gap. This note asks whether ΔE = E(T1)−E(S0) still changes sign when both roots come from one SF manifold on one structure.

#computational chemistry#azobenzene#SF-TDDFT#push-pull chromophores#intersystem crossing
August 27, 2026 Chemistry research supported traceable

Does Hillel M4 still show an S0/T1 crossing near 110° under Hillel 2024 SF-TDDFT?

An independent rematch of Hillel, Rough, Barrett, Pietro, and Mermut (2024) SF-TDDFT on 4-dimethylamino-4′-nitroazobenzene. The published 2026-08-22 RKS/UKS note found a both-converged S0/T1 sign change on this dye. This note asks whether that crossing remains when S0 and T1 are taken from the SF-TDDFT manifold at the 2024 electronic-structure level.

#computational chemistry#azobenzene#SF-TDDFT#push-pull chromophores#intersystem crossing
August 24, 2026 Chemistry research traceable

Does Johnson's invited CX3 rotation oscillate carboxylate oxygen charge more for CCl3 than for CF3?

An independent B3LYP-D3(BJ)/aug-cc-pVDZ rematch and relaxed CX3 rotation of CF3COO− and CCl3COO−, taking the geometry/bond-rotation invitation in Johnson et al. 2025. Binding charges are MBIS.

#computational chemistry#haloacetates#MBIS#hyperconjugation#torsion scan
August 22, 2026 Chemistry research falsified traceable

Does Hillel's 2024 push-pull sentence hold for 4-dimethylamino-4′-nitroazobenzene?

An independent RKS/UKS B3LYP-D3(BJ)/cc-pVDZ CNNC torsion scan of an untested 2024 generalization — that push-pull azobenzenes, like protonated AzPyH+, would lose the S0/T1 crossing along the azo twist. The test case is 4-dimethylamino-4′-nitroazobenzene, with azobenzene, AzPy, AzPyH+, and 2-phenylazopyridine as controls.

#computational chemistry#azobenzene#SF-TDDFT#push-pull chromophores#intersystem crossing