Henry F Schaefer 3rd
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Explore the profile of Henry F Schaefer 3rd including associated specialties, affiliations and a list of published articles.
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434
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2229
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Recent Articles
1.
Ahiadorme D, Givhan R, Schaefer 3rd H, Crich D
JACS Au
. 2025 Feb;
5(2):871-889.
PMID: 40017772
5-Thioglycopyranosyl donors differ in reactivity and selectivity from simple glycopyranosyl donors. An extensive study has been conducted on the nature and stability of the reactive intermediates generated on the activation...
2.
Li H, Luo J, Chen H, Lu R, Hu Y, Wang H, et al.
RSC Adv
. 2025 Feb;
15(8):6000-6014.
PMID: 39995455
The structures and energetics of the binuclear cyclopentadienylmetal alkyne systems CpMCR (M = Ni, Co, Fe; R = Me and NMe) have been investigated using density functional theory. For the...
3.
Jiang A, Schaefer 3rd H, Turney J
J Chem Theory Comput
. 2025 Feb;
21(5):2386-2401.
PMID: 39981711
We present an efficient, asymptotically linear-scaling implementation of the canonically coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO)...
4.
Xiao D, Yu Q, Yi H, Zhang Y, Robinson G, Schaefer 3rd H
Inorg Chem
. 2025 Jan;
64(5):2433-2442.
PMID: 39868469
The isolation of nucleophilic boron bases has led to a paradigm shift in boron chemistry. Previous studies of the bis(carbene) borylene complexes revealed that these compounds possess strong donor abilities,...
5.
Li H, Lu R, Chen H, Luo J, Fan Q, King R, et al.
Organometallics
. 2024 Dec;
43(23):2981-2994.
PMID: 39669748
Ring size effects on geometries and electronic structures were investigated for the (C H )M(C H ) ( = 4, 5, or 6; = 8, 7, or 6; + =...
6.
Beck I, Mitchell E, Hill A, Turney J, Rotavera B, Schaefer 3rd H
J Phys Chem A
. 2024 Dec;
128(50):10906-10920.
PMID: 39641250
Vacuum-ultraviolet (VUV) absorption spectroscopy enables electronic transitions that offer the unambiguous identification of molecules. As target molecules become more complex, multifunctional species present a great challenge to both experimental and...
7.
Hill J, Givhan R, Yi B, Jones R, Douglass E, Xi Y, et al.
J Med Chem
. 2024 Sep;
67(19):17820-17832.
PMID: 39311765
The permeability glycoprotein, encoded by the gene, is widely implicated in multidrug resistance (MDR), as it has been shown to reduce the intracellular concentration of most small molecule therapeutics, including...
8.
Mitchell E, Turney J, Schaefer 3rd H
J Chem Theory Comput
. 2024 Sep;
20(19):8529-8538.
PMID: 39311755
Automatic differentiation (AD) offers a route to achieve arbitrary-order derivatives of challenging wave function methods without the use of analytic gradients or response theory. Currently, AD has been predominantly used...
9.
Ng S, Xie Y, Schaefer 3rd H
J Mol Model
. 2024 Sep;
30(10):333.
PMID: 39276285
Context: 2,2,2-Trifluoroethanol (TFE) is known as a membrane mimetic solvent. The IR spectrum, H NMR spectrum, C NMR spin‒lattice relaxation times (T), and nuclear Overhauser effect (NOE) data are consistent...
10.
Allen A, Olive L, Gonzalez Franco P, Barua S, Allen W, Schaefer 3rd H
Phys Chem Chem Phys
. 2024 Sep;
26(36):24109-24125.
PMID: 39248729
Fulminic acid (HCNO) played a critical role in the early development of organic chemistry, and chemists have sought to discern the structure and characteristics of this molecule and its isomers...