Schaefer HF 3rd - Search Results

1

Theoretical Atomic Charges vs Experimental Observables: Assessment of Predictions by Density Functionals.

Galabov B, Cheshmedzhieva D, Atanasov I, Ilieva S, Schaefer HF 3rd. Galabov B, et al. Among authors: schaefer hf 3rd. J Org Chem. 2025 Aug 29;90(34):12191-12198. doi: 10.1021/acs.joc.5c01461. Epub 2025 Aug 15. J Org Chem. 2025. PMID: 40815681

2

The Remarkable I₂O₃ Molecule: A New View from Theory.

Tang CL, Turney JM, Schaefer HF 3rd. Tang CL, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2025 Aug 14;129(32):7507-7516. doi: 10.1021/acs.jpca.5c04243. Epub 2025 Aug 3. J Phys Chem A. 2025. PMID: 40754757 Free PMC article.

3

Unveiling Unusual Reactivity of SO₂ and Unusual Type of S-X Long Bonds.

Ma S, Li L, Xie X, Wang P, Bai H, Yang K, Song X, Schaefer HF 3rd. Ma S, et al. Among authors: schaefer hf 3rd. Inorg Chem. 2025 Jul 21;64(28):14684-14692. doi: 10.1021/acs.inorgchem.5c02435. Epub 2025 Jul 8. Inorg Chem. 2025. PMID: 40626898 Free PMC article.

4

Giant Dipole Moments: Remarkable Effects Mono-, Di-, and Tri- Hydrated 5,6-Diaminobenzene-1,2,3,4-Tetracarbonnitrile.

Stanley K, Givhan RH, Turney JM, Schaefer HF 3rd. Stanley K, et al. Among authors: schaefer hf 3rd. J Comput Chem. 2025 Apr 30;46(11):e70105. doi: 10.1002/jcc.70105. J Comput Chem. 2025. PMID: 40251860 Free PMC article.

5

Amidinate- and Dithiolene-Based Silicon Complexes.

Wang Y, Johnson JC, Palmer KG, Wei P, Adams ER, Lahm ME, Schaefer HF 3rd, Robinson GH. Wang Y, et al. Among authors: schaefer hf 3rd. Organometallics. 2025 Mar 19;44(7):802-806. doi: 10.1021/acs.organomet.5c00038. eCollection 2025 Apr 14. Organometallics. 2025. PMID: 40248338 Free PMC article.

6

Tests of the DFT Ladder for the Fulminic Acid Challenge.

Allen AM, Olive Dornshuld LN, Gonzalez Franco PA, Allen WD, Schaefer HF 3rd. Allen AM, et al. Among authors: schaefer hf 3rd. J Am Chem Soc. 2025 Apr 30;147(17):14088-14104. doi: 10.1021/jacs.4c13823. Epub 2025 Apr 16. J Am Chem Soc. 2025. PMID: 40240074 Free PMC article.

7

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory.

Jiang A, Schaefer HF 3rd, Turney JM. Jiang A, et al. Among authors: schaefer hf 3rd. J Chem Phys. 2025 Apr 14;162(14):144102. doi: 10.1063/5.0257672. J Chem Phys. 2025. PMID: 40197569

8

Why Are 5-Thioglycopyranosyl Donors More Axially Selective than their Glycopyranosyl Counterparts? A Low and Variable Temperature NMR Spectroscopy and Computational Study.

Ahiadorme D, Givhan RH, Schaefer HF 3rd, Crich D. Ahiadorme D, et al. Among authors: schaefer hf 3rd. JACS Au. 2025 Jan 23;5(2):871-889. doi: 10.1021/jacsau.4c01113. eCollection 2025 Feb 24. JACS Au. 2025. PMID: 40017772 Free PMC article.

9

Alkyne dichotomy and hydrogen migration in binuclear cyclopentadienylmetal alkyne complexes.

Li H, Luo J, Chen H, Lu R, Hu Y, Wang H, Wang Y, Fan Q, King RB, Schaefer HF 3rd. Li H, et al. Among authors: schaefer hf 3rd. RSC Adv. 2025 Feb 24;15(8):6000-6014. doi: 10.1039/d4ra01410c. eCollection 2025 Feb 19. RSC Adv. 2025. PMID: 39995455 Free PMC article.

10

Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory.

Jiang A, Schaefer HF 3rd, Turney JM. Jiang A, et al. Among authors: schaefer hf 3rd. J Chem Theory Comput. 2025 Mar 11;21(5):2386-2401. doi: 10.1021/acs.jctc.4c01716. Epub 2025 Feb 21. J Chem Theory Comput. 2025. PMID: 39981711 Free PMC article.

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