Using metadynamics to explore complex free-energy landscapes
Metadynamics is an atomistic simulation technique that allows, within the same framework,
acceleration of rare events and estimation of the free energy of complex molecular systems …
acceleration of rare events and estimation of the free energy of complex molecular systems …
Nanoconfinement and mass transport in metal–organic frameworks
CH Sharp, BC Bukowski, H Li, EM Johnson… - Chemical Society …, 2021 - pubs.rsc.org
The ubiquity of metal–organic frameworks in recent scientific literature underscores their
highly versatile nature. MOFs have been developed for use in a wide array of applications …
highly versatile nature. MOFs have been developed for use in a wide array of applications …
Hydrotropic solubilization of zinc acetates for sustainable aqueous battery electrolytes
Among the more sustainable battery chemistries, the aqueous zinc system is receiving
renewed interest. To accelerate the practical applications of this promising technology, an …
renewed interest. To accelerate the practical applications of this promising technology, an …
Oxygen evolution reaction over catalytic single-site Co in a well-defined brookite TiO2 nanorod surface
Efficient electrocatalysts for the oxygen evolution reaction (OER) are paramount to the
development of electrochemical devices for clean energy and fuel conversion. However, the …
development of electrochemical devices for clean energy and fuel conversion. However, the …
Dynamic multinuclear sites formed by mobilized copper ions in NOx selective catalytic reduction
Copper ions exchanged into zeolites are active for the selective catalytic reduction (SCR) of
nitrogen oxides (NO x) with ammonia (NH3), but the low-temperature rate dependence on …
nitrogen oxides (NO x) with ammonia (NH3), but the low-temperature rate dependence on …
Full atomistic reaction mechanism with kinetics for CO reduction on Cu (100) from ab initio molecular dynamics free-energy calculations at 298 K
A critical step toward the rational design of new catalysts that achieve selective and efficient
reduction of CO2 to specific hydrocarbons and oxygenates is to determine the detailed …
reduction of CO2 to specific hydrocarbons and oxygenates is to determine the detailed …
Reaction Mechanisms for the Electrochemical Reduction of CO2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy …
Copper is the only elemental metal that reduces a significant fraction of CO2 to
hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product …
hydrocarbons and alcohols, but the atomistic reaction mechanism that controls the product …
Using collective variables to drive molecular dynamics simulations
A software framework is introduced that facilitates the application of biasing algorithms to
collective variables of the type commonly employed to drive massively parallel molecular …
collective variables of the type commonly employed to drive massively parallel molecular …
Aqueous dye-sensitized solar cells
Nowadays, dye-sensitized solar cells (DSSCs) are the most extensively investigated
systems for the conversion of solar energy into electricity, particularly for implementation in …
systems for the conversion of solar energy into electricity, particularly for implementation in …
Metadynamics
A Barducci, M Bonomi… - Wiley Interdisciplinary …, 2011 - Wiley Online Library
Metadynamics is a powerful technique for enhancing sampling in molecular dynamics
simulations and reconstructing the free‐energy surface as a function of few selected …
simulations and reconstructing the free‐energy surface as a function of few selected …