Jiande Gu
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Explore the profile of Jiande Gu including associated specialties, affiliations and a list of published articles.
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62
Citations
246
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Recent Articles
1.
Wang J, Gu J, Rony A, Fan M, Leszczynski J
J Phys Chem A
. 2021 Sep;
125(37):8159-8167.
PMID: 34505787
The CO/CO conversion mechanism on the calcium ferrite (CFO) surface in chemical looping was explored by a computational study using the density functional theory approach. The CFO catalytic reaction pathway...
2.
Chen S, Zhang F, Huang K, Tian F, Zhang Z, Zhou R, et al.
Chem Sci
. 2021 Jun;
11(12):3345-3354.
PMID: 34122842
The ring-opening polymerization (ROP) of cyclic esters/carbonates is a crucial approach for the synthesis of biocompatible and biodegradable polyesters. Even though numerous efficient ROP catalysts have been well established, their...
3.
Gu J, Wang J, Leszczynski J
Phys Chem Chem Phys
. 2021 Mar;
23(12):7164-7177.
PMID: 33734242
Examination of the stable (110) surface of γ-alumina reveals that there are three different types of sites available to host a single Fe atom. With the carefully calibrated density functional...
4.
Gu J, Wang J, Leszczynski J
ACS Omega
. 2019 Aug;
3(2):1881-1888.
PMID: 31458500
The (111) surface of γ-alumina has been reexamined, and a new (111) surface model has been suggested. The local structure of this new surface of γ-alumina, (111), has been optimized...
5.
Huang W, Pan F, Wang Z, Bai Y, Feng X, Gu J, et al.
Dalton Trans
. 2017 Apr;
46(15):5069-5075.
PMID: 28361131
The reaction of the multisite coordination ligand (HL) with Co(Ac)·4HO in the absence of any base affords a homometallic tetranuclear mixed-valence complex, [Co(L)(CHCO)(CHOH)]·EtO (1). This mixed-valence metallogrid [Co(L)(CHCO) (CHOH)]·EtO (1)...
6.
Gu J, Wang J, Leszczynski J
Phys Chem Chem Phys
. 2016 May;
18(19):13657-65.
PMID: 27139598
Electron attachment to double-stranded cytosine-rich DNA, dCpdC:dGpdG, has been studied by density functional theory. This system represents a minimal descriptive unit of a cytosine-rich double-stranded DNA helix. A significant electron...
7.
Feng X, Gu J, Xie Y, King R, Schaefer H
J Chem Theory Comput
. 2015 Dec;
3(4):1580-7.
PMID: 26633228
The homoleptic mono- and multinuclear carbonyls for Mo, Tc, Ru, and Rh, namely, Mo(CO)6, Ru(CO)5, Tc2(CO)10, Ru3(CO)12, Rh4(CO)12, and Rh6(CO)16, are investigated theoretically by the Hartree-Fock method and three density...
8.
Feng X, Gu J, Chen Q, Lii J, Allinger N, Xie Y, et al.
J Chem Theory Comput
. 2015 Nov;
10(4):1511-7.
PMID: 26580367
Catenanes are playing an increasingly important role in supramolecular chemistry. In attempting to identify the minimum number of carbon atoms in a viable catenane, the B3LYP, BP86, M06-2X, MM3, and...
9.
Gu J, Xie Y, Schaefer H
J Chem Theory Comput
. 2015 Nov;
10(2):609-12.
PMID: 26580037
The Weizmann Bruecker doubles composite method W1BD has been applied in a benchmark study of electron attachment to the nucleobase uracil. The largest computations involved the BD method with a...
10.
Liu Q, Liu X, Shi C, Zhang Y, Feng X, Cheng M, et al.
Dalton Trans
. 2015 Oct;
44(44):19175-84.
PMID: 26487265
A copper-based layered coordination polymer ([Cu(hmt)(tfbdc)(H2O)]; hmt = hexamethylenetetramine, tfbdc = 2,3,5,6-tetrafluoroterephthalate; Cu-LCP) has been synthesized, and it has been structurally and magnetically characterized. The Cu-LCP shows ferromagnetic interactions between...