Modeling molecular interactions in water: From pairwise to many-body potential energy functions
Almost 50 years have passed from the first computer simulations of water, and a large
number of molecular models have been proposed since then to elucidate the unique …
number of molecular models have been proposed since then to elucidate the unique …
Review on the QM/MM methodologies and their application to metalloproteins
The multiscaling quantum mechanics/molecular mechanics (QM/MM) approach was
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
introduced in 1976, while the extensive acceptance of this methodology started in the 1990s …
Effects of interlayer confinement and hydration on capacitive charge storage in birnessite
Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …
[HTML][HTML] How cations affect the electric double layer and the rates and selectivity of electrocatalytic processes
Electrocatalysis is central to the production of renewable fuels and high-value commodity
chemicals. The electrolyte and the electrode together determine the catalytic properties of …
chemicals. The electrolyte and the electrode together determine the catalytic properties of …
Understanding the electric and nonelectric field components of the cation effect on the electrochemical CO reduction reaction
Electrolyte cations affect the activity of surface-mediated electrocatalytic reactions; however,
understanding the modes of interaction between cations and reaction intermediates remains …
understanding the modes of interaction between cations and reaction intermediates remains …
Global optimization of clusters of rigid molecules using the artificial bee colony algorithm
The global optimization of molecular clusters is an important topic encountered in many
fields of chemistry. In our previous work (Phys. Chem. Chem. Phys., 2015, 17, 24173), we …
fields of chemistry. In our previous work (Phys. Chem. Chem. Phys., 2015, 17, 24173), we …
Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …
embedded in complex biological matrices. However, in their common formulation, mutual …
Universal QM/MM approaches for general nanoscale applications
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address
chemical phenomena in complex molecular environments. Whereas this modeling approach …
chemical phenomena in complex molecular environments. Whereas this modeling approach …
Ion hydration and ion pairing as probed by THz spectroscopy
G Schwaab, F Sebastiani… - Angewandte Chemie …, 2019 - Wiley Online Library
Ion hydration is of pivotal importance for many fundamental processes. Various
spectroscopic methods are used to study the retardation of the hydration bond dynamics in …
spectroscopic methods are used to study the retardation of the hydration bond dynamics in …
Highly Localized Charges of Confined Electrical Double‐Layers Inside 0.7‐nm Layered Channels
B Chen, Z Zhai, N Huang, C Zhang, S Yu… - Advanced Energy …, 2023 - Wiley Online Library
A confined electrical double‐layer (EDL) inside nanoporous electrodes has a large
capacitance and deviates from traditional ones. Unfortunately, its capacitive mechanism is …
capacitance and deviates from traditional ones. Unfortunately, its capacitive mechanism is …