Schaefer HF 3rd - Search Results

1

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C₁₂H₁₂M (M = Ti-Ni).

Li H, Lu R, Chen H, Luo J, Fan Q, King RB, Schaefer HF 3rd. Li H, et al. Among authors: schaefer hf 3rd. Organometallics. 2024 Nov 18;43(23):2981-2994. doi: 10.1021/acs.organomet.4c00210. eCollection 2024 Dec 9. Organometallics. 2024. PMID: 39669748 Free PMC article.

2

Evaluating the Importance of Conformers for Understanding the Vacuum-Ultraviolet Spectra of Oxiranes: Experiment and Theory.

Beck IT, Mitchell EC, Hill AW, Turney JM, Rotavera B, Schaefer HF 3rd. Beck IT, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2024 Dec 19;128(50):10906-10920. doi: 10.1021/acs.jpca.4c04391. Epub 2024 Dec 6. J Phys Chem A. 2024. PMID: 39641250 Free PMC article.

3

Computationally Driven Discovery of a BCR-ABL1 Kinase Inhibitor with Activity in Multidrug-Resistant Chronic Myeloid Leukemia.

Hill J, Givhan RH, Yi B, Jones RM, Douglass EF, Xi Y, Schaefer HF 3rd, Crich D. Hill J, et al. Among authors: schaefer hf 3rd. J Med Chem. 2024 Oct 10;67(19):17820-17832. doi: 10.1021/acs.jmedchem.4c01852. Epub 2024 Sep 23. J Med Chem. 2024. PMID: 39311765 Free PMC article.

4

Automatic Differentiation for Explicitly Correlated MP2.

Mitchell EC, Turney JM, Schaefer HF 3rd. Mitchell EC, et al. Among authors: schaefer hf 3rd. J Chem Theory Comput. 2024 Oct 8;20(19):8529-8538. doi: 10.1021/acs.jctc.4c00818. Epub 2024 Sep 23. J Chem Theory Comput. 2024. PMID: 39311755 Free PMC article.

5

Hydrogen bonding in 2,2,2-trifluoroethanol.

Ng S, Xie Y, Schaefer HF 3rd. Ng S, et al. Among authors: schaefer hf 3rd. J Mol Model. 2024 Sep 14;30(10):333. doi: 10.1007/s00894-024-06135-4. J Mol Model. 2024. PMID: 39276285

6

Fulminic acid: a quasibent spectacle.

Allen AM, Olive LN, Gonzalez Franco PA, Barua SR, Allen WD, Schaefer HF 3rd. Allen AM, et al. Among authors: schaefer hf 3rd. Phys Chem Chem Phys. 2024 Sep 18;26(36):24109-24125. doi: 10.1039/d4cp02700k. Phys Chem Chem Phys. 2024. PMID: 39248729

7

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian.

Jiang A, Glick ZL, Poole D, Turney JM, Sherrill CD, Schaefer HF 3rd. Jiang A, et al. Among authors: schaefer hf 3rd. J Chem Phys. 2024 Aug 28;161(8):082502. doi: 10.1063/5.0219963. J Chem Phys. 2024. PMID: 39171707

8

Comparative Study of Neutral and Cationic Sn₂H₂: Toward Laboratory Detection of the Cation.

Biggerstaff S, Kitzmiller NL, Turney JM, Schaefer HF 3rd. Biggerstaff S, et al. Among authors: schaefer hf 3rd. J Phys Chem A. 2024 Aug 29;128(34):7090-7104. doi: 10.1021/acs.jpca.4c03220. Epub 2024 Aug 19. J Phys Chem A. 2024. PMID: 39159433 Free PMC article.

9

Ethynyl Radical Hydrogen Abstraction Energetics and Kinetics Utilizing High-Level Theory.

Olive LN, Heide AD, Turney JM, Schaefer HF 3rd. Olive LN, et al. Among authors: schaefer hf 3rd. ACS Earth Space Chem. 2024 Jul 3;8(7):1349-1358. doi: 10.1021/acsearthspacechem.4c00040. eCollection 2024 Jul 18. ACS Earth Space Chem. 2024. PMID: 39045226 Free PMC article.

10

MolSym: A Python package for handling symmetry in molecular quantum chemistry.

Goodlett SM, Kitzmiller NL, Turney JM, Schaefer HF 3rd. Goodlett SM, et al. Among authors: schaefer hf 3rd. J Chem Phys. 2024 Jul 14;161(2):024107. doi: 10.1063/5.0216738. J Chem Phys. 2024. PMID: 38984965

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