Electronic structure for monomer and dimer complexes
Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)
... Geometrical structure The crystal structure of the studied molecule is available; therefore, the optimized structures were compared with the crystal structurally similar molecules as following ...and ...
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Critical behavior in the cubic dimer model at nonzero monomer density
... cubic dimer model and its phase structure, first in terms of the original dimer degrees of free- dom and then through the language of an effective gauge the- ory and the associated concept of ...the ...
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Investigation of VO-salophen complexes electronic structure
... (salophen) complexes have been extensively investigated by cyclic voltammetry, UV –visible spectroscopy and theoretical calculations in MeCN, THF (tetrahydrofuran) and DMF (N,N-dimethylformamide), in order to ...
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Grb2 monomer-dimer equilibrium determines normal versus oncogenic function
... DOI: 10.1038/ncomms8354 OPEN 1 Department of Biochemistry and Molecular Biology, University of Texas, M.D. Anderson Cancer Center, Unit 1000, 1515 Holcombe Boulevard, Houston, Texas 77030, USA. 2 Center for Biomolecular ...
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Pestivirus Npro Directly Interacts with Interferon Regulatory Factor 3 Monomer and Dimer
... IRF3 structure is unavailable, and it is therefore not known how the DBD and the IAD are arranged in the IRF3 monomer and dimer (11, 44, ...IRF3 monomer and phosphomi- metic dimer, ...
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Crystal structure of the UvrB dimer: insights into the nature and functioning of the UvrAB damage engagement and UvrB DNA complexes
... crystal structure are positioned 145 A˚ apart and are each 80 A˚ from the proposed lesion ...UvrB dimer in complex with ssDNA and the non-hydrolysable ATP analogue AMPPCP that was subsequently refined to ...
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Synthesis and Electronic Structure Determination of Uranium(VI) Ligand Radical Complexes
... element) complexes incorporating equatorial Schiff base ligands have been recently studied, as these modular ligands provide a good match in terms of steric and electronic ...solid-state structure ...
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A homologue of the Parkinson's disease-associated protein LRRK2 undergoes a monomer-dimer transition during GTP turnover.
... crystal structure of the nucleotide-free Roc-COR module of the ...available structure of a full Roc-COR tandem domain 14 . This structure shows a Roc-COR dimer where the dimer contacts ...
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Iron Complexes with Terdentate Ligands: Preparation, Electronic Structure Determination, and Utility as Catalyst Precursors
... the complexes presented in Chapter 1 and Appendix ...the electronic structure of these iron ...the complexes discussed in Chapters 1 and ...
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Molecular and electronic structure of terminal and alkali metal capped uranium(V) nitride complexes
... comprehensive electronic structure picture has thus far been limited to a few isolated studies of highly symmetric species 5–8,11,12 ...1 complexes are appealing 11,12 because inter-electronic ...
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Electronic Structure and Conformational Conversion of Calix[4]arene Complexes with Alkali Metal Ions
... CA complexes was analyzed mainly with X-ray crystallographic analysis and NMR spectroscopy, but their electronic structure has not been understood very ...the electronic structure of ...
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Terdentate Iron Complexes: Catalytic Hydrosilylation Activity And The Determination Of Electronic Structure Of Redox-Active Bis(Imino)Pyridine Iron Complexes.
... nitrosyl complexes has a rich and varied ...nitrosyl complexes, synthesized in the mid-1900’s by ...nitrosyl complexes has continued to expand since that time, including both heme and non-heme type ...
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Synthesis, Structure, Magnetic and Electronic Properties of Heterometallic Complexes Containing First-Row Transition Metals.
... trimetallic complexes is important for fully understanding the magnetic, optical and redox properties of both the ground and excited ...trimetallic complexes that are ferromagnetically coupled, allowing ...
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Molecular and electronic structure of several 2,3 dithienylquinoxalines and their 2:1 complexes with silver(I) nitrate
... 2.2. Single Crystal X-Ray Diffraction Studies of Ag(1) 2 NO 3 , Ag(2) 2 NO 3 , and Ag(3) 2 NO 3 Single crystal x-ray diffraction studies were performed on crystal samples with well-defined morphologies dis- playing ...
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Electronic structure and reactivity of transition metal complexes incorporating pro-radical bis-phenoxide ligands
... solid-state structure of [CoL 1 -H 2 O][SbF 6 ] exhibits a slightly distorted square pyramidal geometry with the N 2 O 2 coordination sphere from the salen ...
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Mechanism for Controlling the Dimer-Monomer Switch and Coupling Dimerization to Catalysis of the Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease
... a dimer to a monomer, it is not surprising to see large rearrangements over the N and C termini, as well as a 40-degree rotation between the catalytic fold and extra domain in the monomeric R298A ...a ...
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Heavier group 13 metal(I) heterocycles stabilized by sterically demanding diiminophosphinates : a structurally characterized monomer dimer pair for gallium
... 1.0 Experimental Section 1.1 General considerations All manipulations were carried out using standard Schlenk and glove box techniques under an atmosphere of high purity dinitrogen. Benzene, toluene, tetrahydrofuran, ...
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Electronic Structure and Spectroscopy of Tetranuclear Mn4O4 and CaMn3O4 Complexes as Models of the Oxygen Evolving Complex in Photosystem II
... cuboidal complexes has been synthesized and characterized by XRD, electrochemistry, XAS, SQUID magnetometry, variable temperature CW-EPR, and ...the electronic structure of tetranuclear Mn ...
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CiteSeerX — electronic structure
... We show in this paper that interface gap states play a decisive role with regard to this issue. Ultra- violet photoemission spectroscopy (UPS) studies of the formation of interfaces between low work function metals and ...
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Reduced Bis(Imino)Pyridine Iron And Manganese Complexes: Electronic Structure, Reactivity Comparisons And Synthesis Of An Iron Carbene
... diamagnetic complexes, many assignments were made based on COSY and HSQC NMR experiments. Solution magnetic moments were determined by Evans method using a ferrocene standard and are the average value of at least ...
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