Search Results - "Gottle, Adrien J"

DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins by Shen, Jing, Kolb, Manuel J, Göttle, Adrien J, Koper, Marc T. M

“…The electrochemical reduction of CO2 is a promising way to store renewable energy in fuels or other chemicals. However, the high overpotential and low…”
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Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study by Göttle, Adrien J, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H. C, Bonnet, Sylvestre

“…A mechanistic study of the photocleavage of the methylthioethanol ligand (Hmte) in the series of ruthenium complexes [Ru­(tpy)­(N-N)­(Hmte)]2+ (tpy =…”
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Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT by Gottle, Adrien J, Koper, Marc TM

“…Herein we investigate computationally in detail the mechanism of the formation of the carboxylate adduct during the electroreduction of CO2 in water catalysed…”
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Determinant Role of Electrogenerated Reactive Nucleophilic Species on Selectivity during Reduction of CO2 Catalyzed by Metalloporphyrins by Göttle, Adrien J, Koper, Marc T. M

“…This work provides insights to understand the selectivity during the reduction of CO2 with metalloporphyrin (MP) catalysts. The attack of a nucleophile on the…”
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Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels by Birdja, Yuvraj Y., Pérez-Gallent, Elena, Figueiredo, Marta C., Göttle, Adrien J., Calle-Vallejo, Federico, Koper, Marc T. M.

“…The electrocatalytic reduction of carbon dioxide is a promising approach for storing (excess) renewable electricity as chemical energy in fuels. Here, we…”
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Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations by Göttle, Adrien J, Dixon, Isabelle M, Alary, Fabienne, Heully, Jean-Louis, Boggio-Pasqua, Martial

“…Polypyridine ruthenium sulfoxide complexes are intriguing compounds which can display both photochromic and electrochromic properties. These properties are…”
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Preparation, stability, and photoreactivity of thiolato ruthenium polypyridyl complexes: Can cysteine derivatives protect ruthenium-based anticancer complexes? by van Rixel, Vincent H.S., Busemann, Anja, Göttle, Adrien J., Bonnet, Sylvestre

“…Ruthenium polypyridyl complexes may act as light-activatable anticancer prodrugs provided that they are protected by well-coordinated ligands that i) prevent…”
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Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels by Birdja, Yuvraj Y., Pérez-Gallent, Elena, Figueiredo, Marta C., Göttle, Adrien J., Calle-Vallejo, Federico, Koper, Marc T. M.

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Determinant Role of Electrogenerated Reactive Nucleophilic Species on Selectivity during Reduction of CO 2 Catalyzed by Metalloporphyrins by Göttle, Adrien J, Koper, Marc T M

“…This work provides insights to understand the selectivity during the reduction of CO with metalloporphyrin (MP) catalysts. The attack of a nucleophile on the…”
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Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study by Göttle, Adrien J, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H C, Bonnet, Sylvestre

“…A mechanistic study of the photocleavage of the methylthioethanol ligand (Hmte) in the series of ruthenium complexes [Ru(tpy)(N-N)(Hmte)](2+) (tpy =…”
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Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory by Göttle, Adrien J, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial

“…A mechanistic study of the intramolecular S → O linkage photoisomerization in the cis and trans isomers of [Ru(bpy)2(DMSO)2](2+) was performed using density…”
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Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory by Göttle, Adrien J, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial

“…A mechanistic study of the intramolecular S → O linkage photoisomerization in the cis and trans isomers of [Ru(bpy)2(DMSO)2]2+ was performed using density…”
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Proton-coupled electron transfer in the electrocatalysis of CO 2 reduction: prediction of sequential vs. concerted pathways using DFT by Göttle, Adrien J, Koper, Marc T M

“…Herein we investigate computationally in detail the mechanism of the formation of the carboxylate adduct during the electroreduction of CO in water catalysed…”
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Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFTElectronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02984a by Göttle, Adrien J, Koper, Marc T. M

“…Herein we investigate computationally in detail the mechanism of the formation of the carboxylate adduct during the electroreduction of CO 2 in water catalysed…”
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Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02984a Click here for additional data file by Göttle, Adrien J., Koper, Marc T. M.

“…We provide a complete and computationally detailed picture of the mechanism of the initial stages of the electrocatalytic reduction of CO 2 in water catalysed…”
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DFT Study on the Mechanism of the Electrochemical Reduction of CO 2 Catalyzed by Cobalt Porphyrins by Shen, Jing, Kolb, Manuel J., Göttle, Adrien J., Koper, Marc T. M.

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Pivotal Role of a Pentacoordinate 3 MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study by Göttle, Adrien J., Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M., Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H. C., Bonnet, Sylvestre

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