Efficient global structure optimization with a machine-learned surrogate model
MK Bisbo, B Hammer - Physical review letters, 2020 - APS
We propose a scheme for global optimization with first-principles energy expressions of
atomistic structure. While unfolding its search, the method actively learns a surrogate model …
atomistic structure. While unfolding its search, the method actively learns a surrogate model …
Pristine fullerene (C24) metals (Mo, Fe, Au) engineered nanostructured materials as an efficient electro-catalyst for hydrogen evolution reaction (HER): A density …
EC Agwamba, H Louis, BB Isang, GJ Ogunwale… - Materials Chemistry and …, 2023 - Elsevier
The use of inexpensive, eco-friendly and earth-abundant transition metal-based carbon-
based nanostructured materials for hydrogen evolution reaction (HER), has significantly …
based nanostructured materials for hydrogen evolution reaction (HER), has significantly …
Adsorption and dissociation of H2 molecule over first-row transition metal doped C24 nanocage as remarkable SACs: A comparative study
Transition metal doped carbon materials such as carbon nanotubes and fullerenes have
been extensively investigated for hydrogen adsorption and storage applications. However …
been extensively investigated for hydrogen adsorption and storage applications. However …
Hydrogen storage property of alkali and alkaline-earth metal atoms decorated C24 fullerene: A DFT study
Y Zhang, X Cheng - Chemical Physics, 2018 - Elsevier
The hydrogen storage behavior of alkali and alkaline-earth metal (AM= Li, Na, K, Mg, Ca)
atoms decorated C 24 fullerene was investigated by using density functional theory (DFT) …
atoms decorated C 24 fullerene was investigated by using density functional theory (DFT) …
Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: a comparative DFT study
Anticancer drug delivery is becoming a central scientific defy since it allows locating drug
release near the tumor cell and circumventing secondary side effects. Based on density …
release near the tumor cell and circumventing secondary side effects. Based on density …
Hydrogen storage capacity of low-lying isomer of C24 functionalized with Ti
Hydrogen energy is a sustainable and eco-friendly substitute for reducing fossil fuel
dependency and boost the air quality index. High-density reversible hydrogen storage as a …
dependency and boost the air quality index. High-density reversible hydrogen storage as a …
Hydrogenation and dehydrogenation of interstellar PAHs: Spectral characteristics and H2 formation
Context. We have modelled the abundance distribution and IR emission of the first 3
members of the coronene family in the north-west photodissociation region of the well …
members of the coronene family in the north-west photodissociation region of the well …
Global optimization of atomic structure enhanced by machine learning
MK Bisbo, B Hammer - Physical Review B, 2022 - APS
Global optimization with first-principles energy expressions (GOFEE) is an efficient method
for identifying low-energy structures in computationally expensive energy landscapes such …
for identifying low-energy structures in computationally expensive energy landscapes such …
Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C24 isomers …
In this study, we have performed a comprehensive theoretical analysis of C 24 isomers in
the gaseous phase using the PBE-D3/cc-pVTZ, B3LYP/cc-pVTZ, B3LYP-D3/cc-pVTZ and …
the gaseous phase using the PBE-D3/cc-pVTZ, B3LYP/cc-pVTZ, B3LYP-D3/cc-pVTZ and …
Carbon fragments as highly active metal-free catalysts for the oxygen reduction reaction: a mechanistic study
In metal-free carbon-fullerene-based or defective graphene-based electrocatalysts,
pentagon rings are known to play a key role in boosting catalytic activities for the oxygen …
pentagon rings are known to play a key role in boosting catalytic activities for the oxygen …