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ISSN 1359-6640, 12/2019, Volume 22, pp. 44 - 413
In this work, we use density functional theory based molecular dynamics with an explicit description of methanol solvent to study the effect of cations on... 
Journal Article
Inorganics, ISSN 2304-6740, 05/2019, Volume 7, Issue 5, p. 62
Designing catalysts for water oxidation (WOCs) that operate at low overpotentials plays an important role in developing sustainable energy conversion schemes.... 
DFT-MD | explicit solvent | water oxidation | Ru mononuclear complexes
Journal Article
FARADAY DISCUSSIONS, ISSN 1359-6640, 12/2019, Volume 220, pp. 404 - 413
In this work, we use density functional theory based molecular dynamics with an explicit description of methanol solvent to study the effect of cations on... 
WANNIER FUNCTIONS | HYDROGEN | ENERGY | TEMPERATURE | COMPLEXES | METHANOL DEHYDROGENATION | DECOMPOSITION | CHEMISTRY, PHYSICAL | GENERATION | WATER
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 11/2018, Volume 57, Issue 21, pp. 13063 - 13066
By advanced molecular dynamics simulations, we show that for a highly active ruthenium-based water oxidation catalyst the dangling carboxylate group of the... 
ENERGY | EVOLUTION | COMPLEXES | DYNAMICS | REACTION PATHWAYS | EFFICIENT | CHEMISTRY, INORGANIC & NUCLEAR | Communication
Journal Article
ACS CATALYSIS, ISSN 2155-5435, 05/2019, Volume 9, Issue 5, pp. 4218 - 4225
For nearly 15 years, significant efforts have been directed toward the computational design of electrocatalysts for a variety of important reactions. Despite... 
UNIVERSALITY | scaling relations | oxygen evolution | VOLCANO | CHEMISTRY, PHYSICAL | ADSORPTION | catalyst optimization | TRANSITION-METALS | TRENDS | DESCRIPTORS | OXYGEN EVOLUTION REACTION | electrochemical-step symmetry index | REDUCTION | density functional theory | FUNCTIONALIZED GRAPHITIC MATERIALS | volcano-type activity plot | WATER
Journal Article
ACS Catalysis, ISSN 2155-5435, 08/2018, Volume 8, Issue 8, pp. 6908 - 6913
Insights into the mechanism of the catalytic cycle for methanol dehydrogenation catalyzed by a highly active PNP pincer ruthenium complex in methanol solvent... 
LIGAND BIFUNCTIONAL CATALYSIS | MECHANISM | CO2 | CHEMISTRY, PHYSICAL | molecular dynamics | H-2 | ALCOHOLS | KETONES | explicit solvent | C-H activation | EVOLUTION | density functional theory | PINCER COMPLEXES | H-2 formation | CARBON-DIOXIDE | methanol dehydrogenation | WATER | H2 formation | C−H activation
Journal Article
ISSN 2050-7488, 10/2019, Volume 7, Issue 4, pp. 2398 - 2314
Water oxidation catalysis plays a pivotal role in the context of the worldwide interest for sustainable energy. Finding cost-effective and robust catalysts to... 
Journal Article
JOURNAL OF MATERIALS CHEMISTRY A, ISSN 2050-7488, 10/2019, Volume 7, Issue 40, pp. 23098 - 23104
Water oxidation catalysis plays a pivotal role in the context of the worldwide interest for sustainable energy. Finding cost-effective and robust catalysts to... 
NANOPARTICLES | EVOLUTION | NANOTUBE | ENERGY & FUELS | PERFORMANCE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | OXYGEN REDUCTION REACTION | CATALYSTS
Journal Article
Current Opinion in Electrochemistry, ISSN 2451-9103, 03/2018, Volume 8, pp. 110 - 117
The adsorption energies of numerous species on homogeneous and heterogeneous catalysts scale linearly with each other. Such linear dependence lowers the... 
Journal Article
The Telegraph (India), 06/2017
Newspaper Article
The Telegraph (India), 06/2017
Newspaper Article
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