Dioxygen Activation Pathways over Cobalt Spinel Nanocubes—From Molecular Mechanism into Ab Initio Thermodynamics and 16O2/18O2 Exchange Microkinetics

2017 ◽  
Vol 121 (43) ◽  
pp. 24128-24143 ◽  
Author(s):  
Filip Zasada ◽  
Witold Piskorz ◽  
Janusz Janas ◽  
Eko Budiyanto ◽  
Zbigniew Sojka
Keyword(s):  
Ab Initio ◽  
Molecular Mechanism ◽  
Dioxygen Activation ◽  
Cobalt Spinel ◽  
Activation Pathways

scholarly journals Steric control of dioxygen activation pathways for MnII complexes supported by pentadentate, amide-containing ligands

2019 ◽  
Vol 48 (34) ◽  
pp. 13034-13045 ◽  
Author(s):  
Joshua D. Parham ◽  
Gayan B. Wijeratne ◽  
Jaycee R. Mayfield ◽  
Timothy A. Jackson
Keyword(s):  
Isotopic Labeling ◽  
Dioxygen Activation ◽  
Activation Pathways ◽  
Steric Control

Steric control of dioxygen activation is demonstrated through O2 titration and isotopic labeling experiments for two Mn(ii) complexes.

Computational and Experimental Investigations into N2O Decomposition over MgO Nanocrystals from Thorough Molecular Mechanism to ab initio Microkinetics

2011 ◽  
Vol 115 (45) ◽  
pp. 22451-22460 ◽  
Author(s):  
Witold Piskorz ◽  
Filip Zasada ◽  
Paweł Stelmachowski ◽  
Oliver Diwald ◽  
Andrzej Kotarba ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Mechanism ◽  
N2o Decomposition ◽  
Experimental Investigations

Cobalt Spinel (111) Facets of Various Stoichiometry—DFT+U and Ab Initio Thermodynamic Investigations

2018 ◽  
Vol 122 (5) ◽  
pp. 2866-2879 ◽  
Author(s):  
Filip Zasada ◽  
Joanna Gryboś ◽  
Witold Piskorz ◽  
Zbigniew Sojka
Keyword(s):  
Ab Initio ◽  
Cobalt Spinel

Molecular mechanism of the clathrate cage formation in structure-II cyclopentane hydrate: An ab initio study

2020 ◽  
Vol 143 ◽  
pp. 106063 ◽  
Author(s):  
Jing Wen ◽  
Yongsheng Zhang ◽  
Wanru Zhou ◽  
Yuanyuan Fu ◽  
Weilong Zhao ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Mechanism ◽  
Ab Initio Study

scholarly journals Insights into the Different Dioxygen Activation Pathways of Methane and Toluene Monooxygenase Hydroxylases

2011 ◽  
Vol 133 (19) ◽  
pp. 7384-7397 ◽  
Author(s):  
Arteum D. Bochevarov ◽  
Jianing Li ◽  
Woon Ju Song ◽  
Richard A. Friesner ◽  
Stephen J. Lippard
Keyword(s):  
Dioxygen Activation ◽  
Toluene Monooxygenase ◽  
Activation Pathways

Reaction of Amines with NO at room temperature and atmospheric pressure: is nitroxyl a reaction intermediate?

2020 ◽  
Vol 92 (12) ◽  
pp. 2005-2014 ◽  
Author(s):  
Mariana Hamer ◽  
Sebastián A. Suarez ◽  
Martina Muñoz ◽  
Lucía Álvarez ◽  
Marcelo Marti ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Molecular Mechanism ◽  
Atmospheric Pressure ◽  
Room Temperature ◽  
Experimental Confirmation ◽  
Ab Initio Methods ◽  
Mechanistic Analysis ◽  
End Products

AbstractThe novelty of this work lies in the experimental confirmation that alkylamines react with Nitric oxide (NO) in aqueous solution at room temperature and atmospheric pressure conditions releasing HNO. We combined spectroscopic, electrochemical, and kinetic techniques to describe the reactions intermediates and characterized end products determined by UV–vis, NMR, and GC-MS. Nitrosamine and propene were detected for the reactions of diethylamine and isopropylamine, showing differential mechanisms between primary and secondary alkylamines. Finally, mechanistic analysis using ab-initio methods was performed and compared with the molecular mechanism proposed for the decomposition of NONOates. The results are discussed in the context of the growing interest in the NO/HNO interconversion reactions, required to understand their overlapping and different reactivity.

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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