Transition-metal coordinate bonds for bioinspired macromolecules with tunable mechanical properties

E Khare, N Holten-Andersen, MJ Buehler - Nature Reviews Materials, 2021 - nature.com
Transition-metal coordination complexes are emerging as a broad class of supramolecular
crosslinks that can be used to engineer the mechanical properties of advanced structural …

Metal ion modeling using classical mechanics

P Li, KM Merz Jr - Chemical reviews, 2017 - ACS Publications
Metal ions play significant roles in numerous fields including chemistry, geochemistry,
biochemistry, and materials science. With computational tools increasingly becoming …

Catalyst synthesis under CO2 electroreduction favours faceting and promotes renewable fuels electrosynthesis

Y Wang, Z Wang, CT Dinh, J Li, A Ozden… - Nature …, 2020 - nature.com
The electrosynthesis of C2+ hydrocarbons from CO2 has attracted recent attention in light of
the relatively high market price per unit energy input. Today's low selectivities and stabilities …

The ReaxFF reactive force-field: development, applications and future directions

TP Senftle, S Hong, MM Islam, SB Kylasa… - npj Computational …, 2016 - nature.com
The reactive force-field (ReaxFF) interatomic potential is a powerful computational tool for
exploring, developing and optimizing material properties. Methods based on the principles …

Fe doped bimetallic HKUST-1 MOF with enhanced water stability for trapping Pb (II) with high adsorption capacity

P Goyal, A Paruthi, D Menon, R Behara… - Chemical Engineering …, 2022 - Elsevier
Abstract HKUST-1 Metal-Organic Framework (MOF), due to its coordinatively unsaturated
metal sites, high surface area and microporosity, is one the most prominent MOF candidates …

Full atomistic reaction mechanism with kinetics for CO reduction on Cu (100) from ab initio molecular dynamics free-energy calculations at 298 K

T Cheng, H Xiao… - Proceedings of the …, 2017 - National Acad Sciences
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 …

Computational screening of 2D materials for photocatalysis

AK Singh, K Mathew, HL Zhuang… - The journal of physical …, 2015 - ACS Publications
Two-dimensional (2D) materials exhibit a range of extraordinary electronic, optical, and
mechanical properties different from their bulk counterparts with potential applications for 2D …

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 …

T Cheng, H Xiao, WA Goddard III - Journal of the American …, 2016 - ACS Publications
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 …

Atomistic modeling of electrocatalysis: Are we there yet?

N Abidi, KRG Lim, ZW Seh… - Wiley Interdisciplinary …, 2021 - Wiley Online Library
Electrified interfaces play a prime role in energy technologies, from batteries and capacitors
to heterogeneous electrocatalysis. The atomistic understanding and modeling of these …

Progress in corrosion science at atomic and nanometric scales

V Maurice, P Marcus - Progress in Materials Science, 2018 - Elsevier
Contemporary aspects of corrosion science are reviewed to show how insightful a surface
science approach is to understand the mechanisms of corrosion initiation at the atomic and …