Ab initio molecular dynamics: basic concepts, current trends and novel applications

ME Tuckerman - Journal of Physics: Condensed Matter, 2002 - iopscience.iop.org
The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …

A concept for synthesis planning in solid‐state chemistry

M Jansen - Angewandte Chemie International Edition, 2002 - Wiley Online Library
There is a widely‐held belief that the preparation of new solid‐state compounds based on
rational design is not possible. Herein, we present a concept that points the way towards a …

Self-adaptive dual-metal-site pairs in metal-organic frameworks for selective CO2 photoreduction to CH4

J Li, H Huang, W Xue, K Sun, X Song, C Wu, L Nie… - Nature Catalysis, 2021 - nature.com
Solar-light-driven reduction of CO2-to-CH4 is a complex process involving multiple
elementary reactions and various by-products. Achieving high CH4 activity and selectivity …

[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations

TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin… - The Journal of …, 2020 - pubs.aip.org
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Selective catalytic reduction over Cu/SSZ-13: linking homo-and heterogeneous catalysis

F Gao, D Mei, Y Wang, J Szanyi… - Journal of the American …, 2017 - ACS Publications
Active centers in Cu/SSZ-13 selective catalytic reduction (SCR) catalysts have been recently
identified as isolated Cu2+ and [CuII (OH)]+ ions. A redox reaction mechanism has also …

Toward rational design of Cu/SSZ-13 selective catalytic reduction catalysts: implications from atomic-level understanding of hydrothermal stability

J Song, Y Wang, ED Walter, NM Washton, D Mei… - ACS …, 2017 - ACS Publications
The hydrothermal stability of Cu/SSZ-13 SCR catalysts has been extensively studied, yet
atomic-level understanding of changes to the zeolite support and the Cu active sites during …

Single-Atom Pt–N3 Sites on the Stable Covalent Triazine Framework Nanosheets for Photocatalytic N2 Fixation

J Li, P Liu, Y Tang, H Huang, H Cui, D Mei… - ACS Catalysis, 2020 - ACS Publications
The commercial Haber-Bosch process for NH3 production not only requires large amounts
of energy and hydrogen supply but also generates tremendous greenhouse CO2 emission …

Dual thiols-decorated metal–organic framework for efficient separation and recovery of gold

X Zhao, M Wu, H Huang, B Liu - Separation and Purification Technology, 2024 - Elsevier
The selective adsorption and recovery of gold (Au) from water is highly necessary due to its
shortage and large value. Herein, we anchored meso-2, 3-dimercaptosuccinic acid (DMSA) …

Interplay between copper redox and transfer and support acidity and topology in low temperature NH3-SCR

Y Wu, W Zhao, SH Ahn, Y Wang, ED Walter… - Nature …, 2023 - nature.com
Low-temperature standard NH3-SCR over copper-exchanged zeolite catalysts occurs on
NH3-solvated Cu-ion active sites in a quasi-homogeneous manner. As key kinetically …

Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele, M Krack, F Mohamed… - Computer Physics …, 2005 - Elsevier
We present the Gaussian and plane waves (GPW) method and its implementation in
Quickstep which is part of the freely available program package CP2K. The GPW method …