Molecular hydrogen elimination from 2,5-dihydrofuran, 2,3-dihydrofuran, and 2-methyl-2,5-dihydrofuran: Quantum chemical and kinetics calculations

2001 ◽  
Vol 33 (11) ◽  
pp. 685-697 ◽  
Author(s):  
Faina Dubnikova ◽  
Assa Lifshitz
Keyword(s):  
Quantum Chemical ◽  
Molecular Hydrogen ◽  
Hydrogen Elimination

Transition states for molecular hydrogen elimination from substituted silanes

1991 ◽  
Vol 231 ◽  
pp. 125-136 ◽  
Author(s):  
Gilbert J. Mains ◽  
Mendel Trachtman ◽  
Charles W. Bock
Keyword(s):  
Molecular Hydrogen ◽  
Transition States ◽  
Hydrogen Elimination

Quantum-chemical modeling of the dissociative adsorption of molecular hydrogen onto the tin dioxide surface

2011 ◽  
Vol 56 (9) ◽  
pp. 1402-1409 ◽  
Author(s):  
T. S. Zyubina ◽  
A. S. Zyubin ◽  
Yu. A. Dobrovol’skii ◽  
V. M. Volokhov ◽  
Z. G. Bazhanova
Keyword(s):  
Quantum Chemical ◽  
Molecular Hydrogen ◽  
Tin Dioxide ◽  
Dissociative Adsorption ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling

Stereochemistry of molecular hydrogen elimination from cyclopentene at 1100-1300 K

1981 ◽  
Vol 85 (13) ◽  
pp. 1783-1786 ◽  
Author(s):  
David K. Lewis ◽  
Mark A. Greaney ◽  
Edwin L. Sibert
Keyword(s):  
Molecular Hydrogen ◽  
Hydrogen Elimination

scholarly journals Quantum chemical approaches to [NiFe] hydrogenase

2017 ◽  
Vol 61 (2) ◽  
pp. 293-303 ◽  
Author(s):  
Valerie Vaissier ◽  
Troy Van Voorhis
Keyword(s):  
Quantum Chemical ◽  
Molecular Hydrogen ◽  
State Of The Art ◽  
Bioinorganic Chemistry ◽  
Kinetic Properties ◽  
Carbon Mitigation ◽  
Chemical Methods ◽  
Quantum Chemical Methods ◽  
Enzyme Functions ◽  
Significant Effort

The mechanism by which [NiFe] hydrogenase catalyses the oxidation of molecular hydrogen is a significant yet challenging topic in bioinorganic chemistry. With far-reaching applications in renewable energy and carbon mitigation, significant effort has been invested in the study of these complexes. In particular, computational approaches offer a unique perspective on how this enzyme functions at an electronic and atomistic level. In this article, we discuss state-of-the art quantum chemical methods and how they have helped deepen our comprehension of [NiFe] hydrogenase. We outline the key strategies that can be used to compute the (i) geometry, (ii) electronic structure, (iii) thermodynamics and (iv) kinetic properties associated with the enzymatic activity of [NiFe] hydrogenase and other bioinorganic complexes.

Activation of molecular hydrogen on platinum nanoparticles: Quantum-chemical modeling

2011 ◽  
Vol 56 (8) ◽  
pp. 1290-1300 ◽  
Author(s):  
A. S. Zyubin ◽  
T. S. Zyubina ◽  
Yu. A. Dobrovol’skii ◽  
V. M. Volokhov ◽  
Z. G. Bazhanova
Keyword(s):  
Platinum Nanoparticles ◽  
Quantum Chemical ◽  
Molecular Hydrogen ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling
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