Source-validated references¶
These are the primary methodology and publication-system sources used by the current SDK examples and coverage records. Metadata was checked against the listed Zotero records; DOI links are the authoritative public links.
Methods¶
| Use in q2mm | Citation | Zotero |
|---|---|---|
| QFUERZA starting parameters | Farrugia, M.; Helquist, P.; Norrby, P.-O.; Wiest, O. “Rapid FF Generation via Hessian-Informed Initial Parameters and Automated Refinement.” J. Chem. Theory Comput. (online 2025; vol. 22, 469–476). 10.1021/acs.jctc.5c01751 | XDS9K3C4 |
| Original FUERZA projection | Seminario, J. M. “Calculation of Intramolecular Force Fields from Second-Derivative Tensors.” Int. J. Quantum Chem. 1996, 60, 1271–1277. 10.1002/(SICI)1097-461X(1996)60:7<1271::AID-QUA8>3.0.CO;2-W | — |
| TS curvature inversion and Method E2 | Limé, E.; Norrby, P.-O. “Improving the Q2MM Method for Transition State Force Field Modeling.” J. Comput. Chem. 2015, 36, 244–250. 10.1002/jcc.23797 | UATW7GLJ |
QFUERZA supplies initial values; it does not replace a publication's complete objective. See Theory & Methods.
Executable publication systems¶
| System | Governing source | Zotero |
|---|---|---|
| Rh-enamide | Donoghue, P. J.; Helquist, P.; Norrby, P.-O.; Wiest, O. J. Chem. Theory Comput. 2008, 4, 1313–1323. 10.1021/ct800132a | JXH5HHS6 |
| Heck relay | Rosales, A. R.; Ross, S. P.; Helquist, P.; Norrby, P.-O.; Sigman, M. S.; Wiest, O. J. Am. Chem. Soc. 2020, 142, 9700–9707. 10.1021/jacs.0c01979 | 2NHVUNW5 |
| Pd-allyl | Wahlers, J. et al. Nature Communications 2021, 12, 6508. 10.1038/s41467-021-27065-2 | QVKE99W3 |
| Pd 1,4-conjugate addition | Wahlers, J. et al. J. Org. Chem. 2021, 86, 5660–5667. 10.1021/acs.joc.1c00136 | R62E6EGV |
| Ferrocene | Wahlers, J. et al. J. Org. Chem. 2022, 87, 12334–12341. 10.1021/acs.joc.2c01553 | SXWNJTQ2 |
Authoritative dissertations¶
| Source | Scope | Zotero |
|---|---|---|
| Wahlers, J. Ph.D. Dissertation, University of Notre Dame, 2021. 10.7274/k930bv76q4n | Pd-allyl Chapter 3, Ferrocene Chapter 4, Pd-conjugate Chapter 5, developmental Rh-conjugate Chapter 6 | AAZ6I5V3 |
| Rosales, A. R. Ph.D. Dissertation, University of Notre Dame, 2019. 10.7274/rj430290902 | Heck membership, objective, and deposited-archive comparison | QCQ6Z5MR |
The exact case memberships, source artifacts, objective omissions, and blocked rows are substantiated in Publication Force-Field Coverage.