The ABINIT project: Impact, environment and recent developments
Abinit is a material-and nanostructure-oriented package that implements density-functional
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles …
ABINIT: Overview and focus on selected capabilities
ABSTRACT ABINIT is probably the first electronic-structure package to have been released
under an open-source license about 20 years ago. It implements density functional theory …
under an open-source license about 20 years ago. It implements density functional theory …
Constructing Oxygen Vacancies via Engineering Heterostructured Fe3C/Fe3O4 Catalysts for Electrochemical Ammonia Synthesis
Electrocatalytic nitrogen reduction reaction (NRR) under ambient conditions provides an
intriguing pathway to convert N2 into NH3. However, significant kinetic barriers of the NRR …
intriguing pathway to convert N2 into NH3. However, significant kinetic barriers of the NRR …
Hierarchical dual-nanonet of polymer nanofibers and supramolecular nanofibrils for air filtration with a high filtration efficiency, low air resistance and high moisture …
M Hu, Y Wang, Z Yan, G Zhao, Y Zhao, L **a… - Journal of Materials …, 2021 - pubs.rsc.org
Air pollution and public health incidents have become a serious global concern. Hierarchical
nanofibrous membranes are considered as high-performance filters with an advanced …
nanofibrous membranes are considered as high-performance filters with an advanced …
A DFT study of the adsorption energy and electronic interactions of the SO 2 molecule on a CoP hydrotreating catalyst
The adsorption energy and electronic properties of sulfur dioxide (SO2) adsorbed on
different low-Miller index cobalt phosphide (CoP) surfaces were examined using density …
different low-Miller index cobalt phosphide (CoP) surfaces were examined using density …
Structural, electronic, vibrational, and elastic properties of graphene/ bilayer heterostructures
Graphene/MoS 2 van der Waals (vdW) heterostructures have promising technological
applications due to their unique properties and functionalities. Many experimental and …
applications due to their unique properties and functionalities. Many experimental and …
Unveiling the structure-property relationships of bimetallic nickel molybdenum metal organic framework for pseudocapacitor electrode materials: A combined …
S Kanthasamy, M Subramani, S Ramasamy… - Chemical Engineering …, 2024 - Elsevier
This work explores the potential of bimetallic nickel (Ni) molybdenum (Mo) metal–organic
framework (MOF)(NiMo MOF) composites as promising electrode materials for high …
framework (MOF)(NiMo MOF) composites as promising electrode materials for high …
Mechanism of electrocatalytically active precious metal (Ni, Pd, Pt, and Ru) complexes in the graphene basal plane for ORR applications in novel fuel cells
Metal-nitrogen-co-doped graphene has great potential for use as a high-efficiency catalyst in
energy applications. In this paper, density functional theory (DFT) with the projector …
energy applications. In this paper, density functional theory (DFT) with the projector …
Engineering Symmetry-Breaking Centers and d-Orbital Modulation in Triatomic Catalysts for Zinc-Air Batteries
J Zhong, Z Liang, N Liu, Y **ang, B Yan, F Zhu, X **e… - ACS …, 2024 - ACS Publications
Unraveling the configuration–activity relationship and synergistic enhancement mechanism
(such as real active center, electron spin-state, and d-orbital energy level) for triatomic …
(such as real active center, electron spin-state, and d-orbital energy level) for triatomic …
Solubility of argon in laser additive manufactured α-titanium under hot isostatic pressing condition
The solubility of Ar in α-Ti under temperature and pressure conditions typical to hot isostatic
pressing (HIP) of pore-laden laser additive manufactured parts is investigated. The …
pressing (HIP) of pore-laden laser additive manufactured parts is investigated. The …