Detalhe da pesquisa
1.
Synthesis, Characterization, and Density Functional Theory Investigation of the Solid-State [UO2Cl4(H2O)]2- Complex.
Inorg Chem
; 62(35): 14318-14325, 2023 Sep 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-37610833
2.
Periodic Density Functional Theory Calculations of Uranyl Tetrachloride Compounds Engaged in Uranyl-Cation and Uranyl-Hydrogen Interactions: Electronic Structure, Vibrational, and Thermodynamic Analyses.
Inorg Chem
; 62(1): 372-380, 2023 Jan 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36538814
3.
Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups.
Inorg Chem
; 62(15): 6055-6064, 2023 Apr 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-37000037
4.
Three-Dimensional Noncovalent Interaction Network within [NpO2Cl4]2- Coordination Compounds: Influence on Thermochemical and Vibrational Properties.
Inorg Chem
; 62(42): 17265-17275, 2023 Oct 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37816161
5.
Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System.
Angew Chem Int Ed Engl
; 62(33): e202305073, 2023 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37177866
6.
Investigations of the Cobalt Hexamine Uranyl Carbonate System: Understanding the Influence of Charge and Hydrogen Bonding on the Modification of Vibrational Modes in Uranyl Compounds.
Inorg Chem
; 61(38): 15023-15036, 2022 Sep 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-36099332
7.
Density functional theory and thermodynamics analysis of MAl12 Keggin substitution reactions: Insights into ion incorporation and experimental confirmation.
J Chem Phys
; 154(6): 064303, 2021 Feb 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-33588534
8.
Formation of Nanoscale [Ge4 O16 Al48 (OH)108 (H2 O)24 ]20+ from Condensation of ϵ-GeAl12 8+ Keggin Polycations*.
Angew Chem Int Ed Engl
; 60(16): 8755-8759, 2021 Apr 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33482020
9.
Density Functional Theory and Thermodynamics Modeling of Inner-Sphere Oxyanion Adsorption on the Hydroxylated α-Al2O3(001) Surface.
Langmuir
; 36(44): 13166-13180, 2020 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32946243
10.
Ga3+ Incorporation into Al13 Keggin Polyoxometalates and the Formation of δ-(GaAl12)7+ and (Ga2.5Al28.5)19+ Polycations.
Inorg Chem
; 59(15): 10461-10472, 2020 Aug 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-32683862
11.
Molecular Surface Functionalization of Carbon Materials via Radical-Induced Grafting of Terminal Alkenes.
J Am Chem Soc
; 141(20): 8277-8288, 2019 05 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-31038938
12.
DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components.
Molecules
; 24(5)2019 Mar 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30857228
13.
First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide.
Inorg Chem
; 57(21): 13300-13311, 2018 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-30351064
14.
Impact of Phosphate Adsorption on Complex Cobalt Oxide Nanoparticle Dispersibility in Aqueous Media.
Environ Sci Technol
; 52(17): 10186-10195, 2018 09 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-30078331
15.
Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2.
Environ Sci Technol
; 52(10): 5792-5802, 2018 05 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29653050
16.
Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations.
Phys Chem Chem Phys
; 20(5): 3349-3362, 2018 Jan 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-29226924
17.
Systematic Study of Aluminum Nanoclusters and Anion Adsorbates.
Inorg Chem
; 56(21): 13014-13028, 2017 Nov 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-29048881
18.
Characterization of Phosphate and Arsenate Adsorption onto Keggin-Type Al30 Cations by Experimental and Theoretical Methods.
Inorg Chem
; 54(17): 8367-74, 2015 Sep 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26252808
19.
Synthesis, characterization, and density functional theory investigation of (CH6N3)2[NpO2Cl3] and Rb[NpO2Cl2(H2O)] chain structures.
Dalton Trans
; 53(7): 3397-3406, 2024 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-38265201
20.
Contaminant adsorption on nanoscale particles: structural and theoretical characterization of Cu2+ bonding on the surface of Keggin-type polyaluminum (Al30) molecular species.
Langmuir
; 29(46): 14124-34, 2013 Nov 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-24144137