Characterization of the Pentacoordinate Sodium Cations in Hydrated Nucleoside 5‘-Phosphates by Solid-State23Na NMR and Quantum Mechanical Calculations

2003 ◽  
Vol 107 (4) ◽  
pp. 579-586 ◽  
Author(s):  
Alan Wong ◽  
Gang Wu
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Sodium Cations

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.

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.

scholarly journals 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.

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

Structural characterization of metal complexes in aqueous solutions: a XAS study of stannous fluoride

2018 ◽  
Vol 20 (18) ◽  
pp. 12727-12735 ◽  
Author(s):  
Marco A. Alsina ◽  
Jean-François Gaillard
Keyword(s):  
Aqueous Solutions ◽  
Metal Complexes ◽  
Absorption Spectroscopy ◽  
Structural Characterization ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray ◽  
Fluoride Complexes ◽  
X Ray Absorption

The identity and structure of tin(ii)-fluoride complexes formed in aqueous solutions are determined by combining X-ray absorption spectroscopy, thermodynamic modeling and quantum mechanical calculations.

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