From predictive modelling to machine learning and reverse engineering of colloidal self-assembly
M Dijkstra, E Luijten - Nature materials, 2021 - nature.com
An overwhelming diversity of colloidal building blocks with distinct sizes, materials and
tunable interaction potentials are now available for colloidal self-assembly. The application …
tunable interaction potentials are now available for colloidal self-assembly. The application …
Toward the rational design of non-precious transition metal oxides for oxygen electrocatalysis
In this Review, we discuss the state-of-the-art understanding of non-precious transition metal
oxides that catalyze the oxygen reduction and evolution reactions. Understanding and …
oxides that catalyze the oxygen reduction and evolution reactions. Understanding and …
Disordered enthalpy–entropy descriptor for high-entropy ceramics discovery
The need for improved functionalities in extreme environments is fuelling interest in high-
entropy ceramics,–. Except for the computational discovery of high-entropy carbides …
entropy ceramics,–. Except for the computational discovery of high-entropy carbides …
Density functional theory calculations for insight into the heterocatalyst reactivity and mechanism in persulfate-based advanced oxidation reactions
Advanced oxidation processes (AOPs) based on persulfates such as peroxymonosulfate
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
and peroxydisulfate via heterogeneous catalysts have been a research hotspot due to their …
Kinetics from metadynamics: Principles, applications, and outlook
D Ray, M Parrinello - Journal of Chemical Theory and …, 2023 - ACS Publications
Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …
New developments in evolutionary structure prediction algorithm USPEX
We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …
prediction and its adaptation to cluster structure prediction. We show how to generate …
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 …
Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
E Brunk, U Rothlisberger - Chemical reviews, 2015 - ACS Publications
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …
including the rearrangements of electrons in biochemical reactions, electron and proton …
A Challenge to the G ∼ 0 Interpretation of Hydrogen Evolution
P Lindgren, G Kastlunger, AA Peterson - ACS Catalysis, 2019 - ACS Publications
Platinum is a nearly perfect catalyst for the hydrogen evolution reaction, and its high activity
has conventionally been explained by its close-to-thermoneutral hydrogen binding energy …
has conventionally been explained by its close-to-thermoneutral hydrogen binding energy …
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” …