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Items: 1 to 20 of 158

1.

Understanding the singlet-triplet energy splittings in transition metal-capped carbon chains.

Li P, Yang Z, Zhang Z, Pu L, King RB.

Phys Chem Chem Phys. 2020 Feb 7;22(5):2858-2869. doi: 10.1039/c9cp06591a. Epub 2020 Jan 17.

PMID:
31950963
2.
3.

Neutral Rhenadicarbaboranes with Re(CO)2(NO) Vertices: A Theoretical Study of Building Blocks for Rhenacarborane-Based Drug Delivery Agents.

Attia AAA, Lupan A, Silaghi-Dumitrescu R, King RB.

Molecules. 2019 Dec 27;25(1). pii: E110. doi: 10.3390/molecules25010110.

4.

Dispersion Effects in Stabilizing Organometallic Compounds: Tetra-1-norbornyl Derivatives of the First-Row Transition Metals as Exceptional Examples.

Li H, Hu Y, Wan D, Zhang Z, Fan Q, King RB, Schaefer HF 3rd.

J Phys Chem A. 2019 Nov 7;123(44):9514-9519. doi: 10.1021/acs.jpca.9b06769. Epub 2019 Oct 24.

PMID:
31568730
5.

The tetracapped truncated tetrahedron in 16-vertex tetrametallaborane structures: spherical aromaticity with an isocloso rather than a closo skeletal electron count.

Attia AAA, Lupan A, King RB, Ghosh S.

Phys Chem Chem Phys. 2019 Oct 9;21(39):22022-22030. doi: 10.1039/c9cp04263f.

PMID:
31559995
6.

Cationic gold clusters with eight valence electrons: possible spherical aromatic systems with Sigma holes.

Attia AAA, Brânzanic AMV, Muñoz-Castro A, Lupan A, King RB.

Phys Chem Chem Phys. 2019 Aug 15;21(32):17779-17785. doi: 10.1039/c9cp03440d.

PMID:
31372619
7.

Tris(butadiene) Metal Complexes of the First-Row Transition Metals versus Coupling of Butadiene to Eight- and Twelve-Carbon Hydrocarbon Chains.

Fan Q, Li H, Fu J, Fan Z, Xu Y, Feng H, Xie Y, King RB, Schaefer HF 3rd.

J Phys Chem A. 2019 Jul 5;123(26):5542-5554. doi: 10.1021/acs.jpca.9b03063. Epub 2019 Jun 25.

PMID:
31181165
8.
9.

Metal-Metal (MM) Bond Distances and Bond Orders in Binuclear Metal Complexes of the First Row Transition Metals Titanium Through Zinc.

Duncan Lyngdoh RH, Schaefer HF 3rd, King RB.

Chem Rev. 2018 Dec 26;118(24):11626-11706. doi: 10.1021/acs.chemrev.8b00297. Epub 2018 Dec 13.

PMID:
30543419
10.

Reversible complexation of ammonia by breaking a manganese-manganese bond in a manganese carbonyl ethylenedithiolate complex: a theoretical study of an unusual type of Lewis acid.

Radu LF, Attia AAA, Silaghi-Dumitrescu R, Lupan A, King RB.

Dalton Trans. 2018 Dec 18;48(1):324-332. doi: 10.1039/c8dt04217a.

PMID:
30520485
11.

Medium-sized [Formula: see text] (n  =  14-20) clusters: a combined study of photoelectron spectroscopy and DFT calculations.

Wu X, Liang X, Du Q, Zhao J, Chen M, Lin M, Wang J, Yin G, Ma L, King RB, von Issendorff B.

J Phys Condens Matter. 2018 Sep 5;30(35):354002. doi: 10.1088/1361-648X/aad65a. Epub 2018 Jul 27.

PMID:
30051877
12.

Most favorable cumulenic structures in iron-capped linear carbon chains are short singlet odd-carbon dications: a theoretical view.

Pu L, Zhang Z, King RB, Allen WD.

Phys Chem Chem Phys. 2018 Jun 6;20(22):15496-15506. doi: 10.1039/c7cp08673c.

PMID:
29808846
13.

Carbon-Hydrogen Activation in Zerovalent Bis(1,5-cyclooctadiene) Complexes of the First Row Transition Metals: A Theoretical Study.

Hu J, Feng H, Xie Y, King RB, Schaefer HF.

J Phys Chem A. 2018 Mar 29;122(12):3280-3286. doi: 10.1021/acs.jpca.7b12435. Epub 2018 Mar 20.

PMID:
29505256
14.

Butadiene as a ligand in open sandwich compounds.

Fan Q, Fu J, Li H, Feng H, Sun W, Xie Y, King RB, Schaefer HF.

Phys Chem Chem Phys. 2018 Feb 21;20(8):5683-5691. doi: 10.1039/c7cp07379h.

PMID:
29410994
15.

Analogies between Vanadoborates and Planar Aromatic Hydrocarbons: A High-Spin Analogue of Aromaticity.

King RB.

Materials (Basel). 2017 Dec 23;11(1). pii: E15. doi: 10.3390/ma11010015.

16.

Deviations from the Most Spherical Deltahedra in Rhenatricarbaboranes Having 2n + 2 Wadean Skeletal Electrons.

Attia AAA, Lupan A, King RB.

Inorg Chem. 2017 Dec 18;56(24):15015-15025. doi: 10.1021/acs.inorgchem.7b02348. Epub 2017 Nov 29.

PMID:
29185721
17.

Formation of Spherical Aromatic Endohedral Metallic Fullerenes. Evaluation of Magnetic Properties of M@C28 (M = Ti, Zr, and Hf) from DFT calculations.

Muñoz-Castro A, King RB.

Inorg Chem. 2017 Dec 18;56(24):15251-15258. doi: 10.1021/acs.inorgchem.7b02611. Epub 2017 Nov 22.

PMID:
29166009
18.

Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.

Rong D, Gong S, Wang C, Luo Q, Li QS, Xie Y, King RB, Schaefer HF.

Inorg Chem. 2017 Dec 4;56(23):14486-14493. doi: 10.1021/acs.inorgchem.7b02064. Epub 2017 Nov 15.

PMID:
29140087
19.

Paramagnetism in Metallacarboranes: The Polyhedral Chromadicarbaborane Systems.

Jákó S, Lupan A, Kun AZ, King RB.

Inorg Chem. 2017 Sep 18;56(18):11059-11065. doi: 10.1021/acs.inorgchem.7b01422. Epub 2017 Sep 6.

PMID:
28876056
20.

Boron clusters with 46, 48, and 50 atoms: competition among the core-shell, bilayer and quasi-planar structures.

Sai L, Wu X, Gao N, Zhao J, King RB.

Nanoscale. 2017 Sep 28;9(37):13905-13909. doi: 10.1039/c7nr02399e.

PMID:
28660964

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