Schaefer HF 3rd - Search Results

1

A wealth of structures for the Ge₂H₂⁺ radical cation: comparison of theory and experiment.

Poncelet EJ, Mull HF, Abate Y, Robinson GH, Douberly GE, Turney JM, Schaefer HF 3rd. Poncelet EJ, et al. Among authors: schaefer hf 3rd. Phys Chem Chem Phys. 2024 Apr 24;26(16):12444-12452. doi: 10.1039/d3cp06098e. Phys Chem Chem Phys. 2024. PMID: 38597727

2

Biomimetic Frustrated Lewis Pair Catalysts for Hydrogenation of CO to Methanol at Low Temperatures.

Zhang J, Li L, Xie X, Song XQ, Schaefer HF 3rd. Zhang J, et al. Among authors: schaefer hf 3rd. ACS Org Inorg Au. 2024 Jan 31;4(2):258-267. doi: 10.1021/acsorginorgau.3c00064. eCollection 2024 Apr 3. ACS Org Inorg Au. 2024. PMID: 38585511 Free PMC article.

3

Convergent ab initio analysis of the multi-channel HOBr + H reaction.

Beck IT, Lahm ME, Douberly GE, Schaefer HF 3rd. Beck IT, et al. Among authors: schaefer hf 3rd. J Chem Phys. 2024 Mar 28;160(12):124304. doi: 10.1063/5.0200276. J Chem Phys. 2024. PMID: 38516979

4

Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic silane.

Tran PM, Wang Y, Lahm ME, Wei P, Schaefer HF 3rd, Robinson GH. Tran PM, et al. Among authors: schaefer hf 3rd. Dalton Trans. 2024 Apr 2;53(14):6178-6183. doi: 10.1039/d3dt03843b. Dalton Trans. 2024. PMID: 38506299

5

Structures and Energetics of E₂H₃⁺ (E = As, Sb, and Bi) Cations.

Xia SH, He J, Liu Z, Liu Y, Zhang Y, Xie Y, Lahm ME, Robinson GH, Schaefer HF 3rd. Xia SH, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2024 Jan 25;128(3):563-571. doi: 10.1021/acs.jpca.3c05945. Epub 2024 Jan 16. J Phys Chem A. 2024. PMID: 38227954 Free PMC article.

6

Exploring the Tl

_{2}

H

_{2}

potential energy surface: A comparative analysis with group 13 systems and experiment.

Tang CL, Heide AG, Heide AD, Douberly GE, Turney JM, Schaefer HF 3rd. Tang CL, et al. Among authors: schaefer hf 3rd. J Comput Chem. 2024 May 15;45(13):985-994. doi: 10.1002/jcc.27293. Epub 2024 Jan 10. J Comput Chem. 2024. PMID: 38197269

7

From Carbene-Dithiolene Zwitterion Mediated B-H Bond Activation to BH₃·SMe₂-Assisted Boron-Boron Bond Formation.

Wang Y, Tran PM, Lahm ME, Wei P, Adams ER, Schaefer HF 3rd, Robinson GH. Wang Y, et al. Among authors: schaefer hf 3rd. Organometallics. 2023 Oct 11;42(23):3328-3333. doi: 10.1021/acs.organomet.3c00361. eCollection 2023 Dec 11. Organometallics. 2023. PMID: 38098647 Free PMC article.

8

Competition between Solvent···Solvent and Solvent···Solute Interactions in the Microhydration of the Tetrafluoroborate Anion, BF₄^-(H₂O)_n=1,2,3,4.

Olive LN, Dornshuld EV, Schaefer HF 3rd, Tschumper GS. Olive LN, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2023 Oct 26;127(42):8806-8820. doi: 10.1021/acs.jpca.3c04014. Epub 2023 Sep 29. J Phys Chem A. 2023. PMID: 37774368

9

Germanium(II) Dithiolene Complexes.

Tran PM, Wang Y, Lahm ME, Wei P, Molnar CJ, Schaefer HF 3rd, Robinson GH. Tran PM, et al. Among authors: schaefer hf 3rd. Chemistry. 2023 Nov 21;29(65):e202302258. doi: 10.1002/chem.202302258. Epub 2023 Oct 11. Chemistry. 2023. PMID: 37603856

10

MQM 2022: The 10th Triennial Conference on Molecular Quantum Mechanics.

Crawford TD, Krylov AI, Schaefer HF 3rd, Van Voorhis T. Crawford TD, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2023 Jun 15;127(23):4897-4900. doi: 10.1021/acs.jpca.3c03059. J Phys Chem A. 2023. PMID: 37317531 No abstract available.

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