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chemistry, physical (18) 18
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ISSN 1463-9076, 5/2018, Volume 2, Issue 18, pp. 12535 - 12542
A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn( i ) complexes have been studied for base free CO 2 hydrogenation. We... 
Journal Article
Journal of Physical Chemistry C, ISSN 1932-7447, 08/2016, Volume 120, Issue 30, pp. 16478 - 16488
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 18, pp. 12535 - 12542
A series of flexible proton-responsive group substituted N^N-bidentate ligand based Mn(i) complexes have been studied for base free CO2 hydrogenation. We show... 
Protons | Substitutes | Carbon dioxide | Bonding strength | Ligands | Cleavage | Coordination compounds | Hydrogenation | Free energy
Journal Article
Electrochimica Acta, ISSN 0013-4686, 02/2019, Volume 297, p. 606
Using density functional theory (DFT), a series of Mn(4,4′-R-bpy)(CO)3Br (bpy = 2,2′-bipyridine, R = CN, CF3, COOH, H, CH3, tBu, and OCH3) complexes has been... 
Reduction | Carbon dioxide | Ligands | Density functional theory | Catalysis | Carbon monoxide | Electron density
Journal Article
Electrochimica Acta, ISSN 0013-4686, 02/2019, Volume 297, p. 606
Using density functional theory (DFT), a series of Mn(4,4'-R-bpy)(CO).sub.3Br (bpy = 2,2'-bipyridine, R = CN, CF.sub.3, COOH, H, CH.sub.3, .sup.tBu, and... 
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 06/2019, Volume 123, Issue 22, pp. 13419 - 13427
Journal Article
Journal of Catalysis, ISSN 0021-9517, 05/2017, Volume 349, p. 118
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2019, Volume 21, Issue 7, pp. 3932 - 3941
CO2 hydrogenation products are not only useful chemical sources but also promising hydrogen storage materials. A DFT study has been carried out on the CO2... 
Journal Article
Chemistry – An Asian Journal, ISSN 1861-4728, 11/2018, Volume 13, Issue 21, pp. 3198 - 3203
Recently, rechargeable non‐aqueous Mg‐air batteries have gained a lot of interest as the next‐generation energy storage device due to the high theoretical... 
Mg-air batteries | energy storage | AIMD simulations | overpotential | oxygen reduction reaction (ORR) | ELECTROCHEMISTRY | COMPLEX | OXYGEN REDUCTION | PRODUCT | LIQUID | LITHIUM | CHEMISTRY, MULTIDISCIPLINARY | Graphene | Specific gravity | Molecular dynamics | Density functionals | Peroxides | Batteries | Magnesium compounds | Computer storage devices
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 7, pp. 3932 - 3941
CO2 hydrogenation products are not only useful chemical sources but also promising hydrogen storage materials. A DFT study has been carried out on the CO2... 
Hydrogen storage materials | Hydrogen storage | Catalysts | Carbon dioxide | Hydrogenation | Hydrogen bonding | Organic chemistry | Anions | Ligands | Cleavage | Catalysis | Carbon capture and storage | Reaction mechanisms
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 06/2018, Volume 130, Issue 6, p. 1
To access, purchase, authenticate, or subscribe to the full-text of this article, please visit this link: http://dx.doi.org/10.1007/s12039-018-1477-5 Using the... 
Chemical tests and reagents | Formic acid | Analysis | Carbon dioxide | Amides | Chemical properties | Hydrogenation
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 06/2018, Volume 130, Issue 6
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 04/2016, Volume 120, Issue 16, pp. 8821 - 8831
Journal Article
ISSN 2044-4753, 4/2019, Volume 9, Issue 8, pp. 1867 - 1878
DFT and microkinetic modelling studies have been carried out to explore the reaction mechanism of newly reported CO 2 hydrogenation reaction to methanol. The... 
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 06/2018, Volume 130, Issue 6
Journal Article
Catalysis Science & Technology, ISSN 2044-4753, 01/2019, Volume 9, Issue 8, pp. 1867 - 1878
DFT and microkinetic modelling studies have been carried out to explore the reaction mechanism of newly reported CO2 hydrogenation reaction to methanol. The... 
Morpholine | Pathways | Catalysts | Carbon dioxide | Catalytic activity | Modelling | Catalysis | Reaction mechanisms | Hydrogenation | Free energy | Manganese | Methanol
Journal Article
Journal of Chemical Sciences, ISSN 0974-3626, 6/2018, Volume 130, Issue 6, pp. 1 - 9
Using the density functional theoretical calculations, a series of aliphatic amido pincer based Mn-complexes are proposed for base-free $$\hbox {CO}_{2}$$ CO2... 
formic acid | Chemistry | Chemistry/Food Science, general | hydride transfer | Density functional calculations | heterolytic $$\hbox {H}_{2}$$ H 2 cleavage | hydrogenation
Journal Article
Journal of Catalysis, ISSN 0021-9517, 05/2017, Volume 349, pp. 118 - 127
Journal Article
Catalysis Science & Technology, ISSN 2044-4753, 01/2019, Volume 9, Issue 11, pp. 2794 - 2805
The selective and efficient catalytic upgrading of ethanol to n-butanol is much desired as the utilization of n-butanol as a fuel additive has attracted... 
Ethanol | Catalysts | Selectivity | Aldehydes | Conversion | Hydrogenation | Aliphatic compounds | Acetaldehyde | Upgrading | Dehydrogenation | Condensates | Butanol | Modelling | Catalysis | Coordination compounds | Reaction mechanisms
Journal Article
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