ChemInform Abstract: Mechanical Properties, Quantum Mechanical Calculations, and Crystallographic/Spectroscopic Characterization of GaNbO4, Ga(Ta,Nb)O4, and GaTaO4.

ChemInform ◽  
2016 ◽  
Vol 47 (33) ◽  
Author(s):  
Lukas Perfler ◽  
Volker Kahlenberg ◽  
Daniel Toebbens ◽  
Andreas Schaur ◽  
Martina Tribus ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Spectroscopic Characterization ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Mechanical Properties, Quantum Mechanical Calculations, and Crystallographic/Spectroscopic Characterization of GaNbO4, Ga(Ta,Nb)O4, and GaTaO4

2016 ◽  
Vol 55 (11) ◽  
pp. 5384-5397 ◽  
Author(s):  
Lukas Perfler ◽  
Volker Kahlenberg ◽  
Daniel Többens ◽  
Andreas Schaur ◽  
Martina Tribus ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Spectroscopic Characterization ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

N2 positively charged defects in diamond. A quantum mechanical investigation of the structural, electronic, EPR and vibrational properties

2020 ◽  
Vol 8 (15) ◽  
pp. 5239-5247 ◽  
Author(s):  
Giulio Di Palma ◽  
Francesco Silvio Gentile ◽  
Valentina Lacivita ◽  
William C. Mackrodt ◽  
Mauro Causà ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Quantum Mechanical Calculations ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Charged Defects ◽  
Positively Charged ◽  
Vibrational Characterization

Structural, EPR and vibrational characterization of the N2, N+2 and N++2 defects in diamond from ab initio quantum-mechanical calculations with the CRYSTAL code.

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

2020 ◽  
Vol 152 (5) ◽  
pp. 054502 ◽  
Author(s):  
Francesco Silvio Gentile ◽  
Alessandro Difalco ◽  
Fabien Pascale ◽  
Simone Salustro ◽  
William Mackrodt ◽  
...  
Keyword(s):  
Spectroscopic Characterization ◽  
Quantum Mechanical ◽  
Interstitial Oxygen ◽  
Bulk Silicon ◽  
Mechanical Simulation

Residual Stress Assessment in the Al2O3\Mullite Based Laminated System

2007 ◽  
Vol 333 ◽  
pp. 243-246
Author(s):  
Lorenzo Micele ◽  
Mylene Brach ◽  
Francis Chalvet ◽  
Goffredo de Portu ◽  
Giuseppe Pezzotti
Keyword(s):  
Mechanical Properties ◽  
Residual Stress ◽  
Cross Section ◽  
Laminate Composite ◽  
Spectroscopic Characterization ◽  
Gradual Change ◽  
Laminated Structure ◽  
Stress Assessment ◽  
Residual Stress State

To improve mechanical properties of mullite, a mullite-Al2O3\mullite laminate composite was prepared. Lamination generates residual stresses within the structure, measured by piezospectroscopy. A preliminary and complete piezo-spectroscopic characterization of the Al2O3\mullite system was carried out. A method to determine the concentration of Al2O3 in the composite by Raman spectrum was proposed and used to assess the composition of the laminated structure along the cross section. The experimental results evidenced a gradual change of composition and residual stress state between the two layer.

Synthesis, isolation and characterization of a stable lithium stannenolate. A keto or an enol tautomer?

2021 ◽  
Vol 50 (39) ◽  
pp. 13651-13655
Author(s):  
Roman Bashkurov ◽  
Natalia Fridman ◽  
Dmitry Bravo-Zhivotovskii ◽  
Yitzhak Apeloig
Keyword(s):  
Spectroscopic Data ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Isolation And Characterization ◽  
Enol Tautomer

The synthesis and isolation of the first stable lithium stannenolate is reported. Structural and spectroscopic data, in combination with DFT quantum-mechanical calculations, indicate that the stannenolate adopts the keto tautomeric structure.

Structure and Function of NzeB, a Versatile C–C and C–N Bond Forming Diketopiperazine Dimerase

2020 ◽  
Author(s):  
Vikram V. Shende ◽  
Yogan Khatri ◽  
Sean A. Newmister ◽  
Jacob N. Sanders ◽  
Petra Lindovska ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Cytochrome P450 ◽  
Active Site ◽  
Structure And Function ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Bond Forming ◽  
And Function ◽  
Insight Into

This report details the discovery and characterization of a versatile bacterial cytochrome P450, NzeB, which catalyzes the dimerization of diketopiperazines via enzymatic C–H functionalization. This includes the first high-resolution crystal structure of a diketopiperazine dimerase, which along with active site via mutagenesis and quantum mechanical calculations, provides insight into the selectivity and mechanism of these enzymes.

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