Search

Catalysis

Working Paper

ReOx as a Brønsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis

Ville Korpelin, Gokarneswar Sahoo, Rasmus Ikonen, Karoliina Honkala

Version 1 posted 16 November 2022

160

Downloads

Organic Chemistry

Working Paper

On the mechanism of the peroxide epoxidation of olefins: A bond interaction perspective

Yuji Naruse, Takuya Kosugi

Version 1 posted 13 July 2023

142

Downloads

Catalysis

Working Paper

Using pH dependence to understand mechanisms in electrochemical CO reduction

Georg Kastlunger, Lei Wang, Nitish Govindarajan, Hendrik H. Heenen, Stefan Ringe, Thomas Jaramillo, Christopher Hahn, Karen Chan

Version 3 posted 03 December 2021

1,543

Downloads

1

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

The copper-assisted dissolution of magnetite in hydrazine-based inorganic solution

Ayantika Banerjee, Wangkyu Choi, Byung-Seon Choi, Seon-Byeong Kim

Version 1 posted 07 November 2022

136

Downloads

Catalysis

Working Paper

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Hao Wan, Alexander bagger, Jan Rossmeisl

Version 1 posted 18 March 2022

384

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Quantum Mechanical Study of Protonation of Oxygen Ligands in the Laccase Active Site Based on X-Ray Structures of Subatomic Resolution

Sergei Gavryushov, Nikolay Kuzmich, Konstantin Polyakov

Version 1 posted 07 January 2022

137

Downloads

Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

880

Downloads

Catalysis

Working Paper

Protein Encapsulated Covellite CuS Nanospheres for the Efficient Oxidative Degradation of Organic Dyes in Wastewater

Shamili Bandaru, Anik Sen, Goutam Pramanik, Goutam Kumar Dalapati, Sajal Biring, Sabyasachi Chakrabortty

Version 1 posted 25 October 2022

129

Downloads

Theoretical and Computational Chemistry

Working Paper

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

Siddarth Achar, Leonardo Bernasconi, Ruby DeMaio, Katlyn Howard, J. Karl Johnson

Version 2 posted 23 March 2023

197

Downloads

Catalysis

Working Paper

Spectroelectrochemistry of water oxidation kinetics in molecular versus heterogeneous oxide iridium electrocatalysts

Carlota Bozal-Ginesta, Reshma R. Rao, Camilo A. Mesa, Yuanxing Wang, Yanyan Zhao, Gongfang Hu, Daniel Antón-García, Ifan E.L. Stephens, Erwin Reisner, Gary W. Brudvig, Dunwei Wang, James R. Durrant

Version 1 posted 23 February 2022

389

Downloads

Refine Search

43 results in metal-thiolate complex, electrocatalysis, homogeneous CO2 reduction, overpotential, density functional theory, reaction mechanism in Keywords: metal-thiolate complex, electrocatalysis, homogeneous CO2 reduction, overpotential, density functional theory, reaction mechanism

ReOx as a Brønsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis

On the mechanism of the peroxide epoxidation of olefins: A bond interaction perspective

Using pH dependence to understand mechanisms in electrochemical CO reduction

The copper-assisted dissolution of magnetite in hydrazine-based inorganic solution

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Quantum Mechanical Study of Protonation of Oxygen Ligands in the Laccase Active Site Based on X-Ray Structures of Subatomic Resolution

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Protein Encapsulated Covellite CuS Nanospheres for the Efficient Oxidative Degradation of Organic Dyes in Wastewater

In Silico Demonstration of Fast Anhydrous Proton Conduction on Graphanol

Spectroelectrochemistry of water oxidation kinetics in molecular versus heterogeneous oxide iridium electrocatalysts

43 results in Keywords: metal-thiolate complex, electrocatalysis, homogeneous CO2 reduction, overpotential, density functional theory, reaction mechanism