QM/MM methods for biomolecular systems
HM Senn, W Thiel - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
Late-metal catalysts for ethylene homo-and copolymerization
SD Ittel, LK Johnson, M Brookhart - Chemical Reviews, 2000 - ACS Publications
Polyolefins are a multibillion dollar a year industry with worldwide production in excess of
160 billion pounds and polyethylene alone in excess of 100 billion pounds. Despite this size …
160 billion pounds and polyethylene alone in excess of 100 billion pounds. Despite this size …
Origin of selective production of hydrogen peroxide by electrochemical oxygen reduction
Oxygen reduction reaction (ORR) is one of the most important electrochemical reactions.
Starting from a common reaction intermediate*–O–OH, the ORR splits into two pathways …
Starting from a common reaction intermediate*–O–OH, the ORR splits into two pathways …
Cation-Coordinated Inner-Sphere CO2 Electroreduction at Au–Water Interfaces
Electrochemical CO2 reduction reaction (CO2RR) is a promising technology for the clean
energy economy. Numerous efforts have been devoted to enhancing the mechanistic …
energy economy. Numerous efforts have been devoted to enhancing the mechanistic …
Unveiling the active structure of single nickel atom catalysis: critical roles of charge capacity and hydrogen bonding
A single nickel atom embedded in graphene is one of the most representative single-atom
catalysts, and it has a high activity and selectivity for electrochemical CO2 reduction (CO2R) …
catalysts, and it has a high activity and selectivity for electrochemical CO2 reduction (CO2R) …
Molecular understanding of the critical role of alkali metal cations in initiating CO2 electroreduction on Cu(100) surface
Molecular understanding of the solid–liquid interface is challenging but essential to
elucidate the role of the environment on the kinetics of electrochemical reactions. Alkali …
elucidate the role of the environment on the kinetics of electrochemical reactions. Alkali …
Cation-Induced Interfacial Hydrophobic Microenvironment Promotes the C–C Coupling in Electrochemical CO2 Reduction
The electrochemical carbon dioxide reduction reaction (CO2RR) toward C2 products is a
promising way for the clean energy economy. Modulating the structure of the electric double …
promising way for the clean energy economy. Modulating the structure of the electric double …
Chemistry with ADF
G Te Velde, FM Bickelhaupt… - Journal of …, 2001 - Wiley Online Library
We present the theoretical and technical foundations of the Amsterdam Density Functional
(ADF) program with a survey of the characteristics of the code (numerical integration, density …
(ADF) program with a survey of the characteristics of the code (numerical integration, density …
Stable anchoring of single rhodium atoms by indium in zeolite alkane dehydrogenation catalysts
Maintaining the stability of single-atom catalysts in high-temperature reactions remains
extremely challenging because of the migration of metal atoms under these conditions. We …
extremely challenging because of the migration of metal atoms under these conditions. We …
Electrochemical Reduction of N2 to Ammonia Promoted by Hydrated Cation Ions: Mechanistic Insights from a Combined Computational and Experimental Study
Alkali ions, major components at the electrode–electrolyte interface, are crucial to
modulating reaction activity and selectivity of catalyst materials. However, the underlying …
modulating reaction activity and selectivity of catalyst materials. However, the underlying …