Image de couverture de livre

Unravelling H$_2$ chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Al-Hamdani, Yasmine S., Zen, Andrea, Alfé, Dario
Format:	Preprint
Publié:	2023
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Towards viable H$_2$ storage in Ca decorated low-dimensional materials with insights from reference quantum Monte Carlo
par: Al-Hamdani, Yasmine S., et autres
Publié: (2026)

Mechanisms of adsorbing hydrogen gas on metal decorated graphene
par: Al-Hamdani, Yasmine S., et autres
Publié: (2022)

Cooperative CO$_2$ capture via oxalate formation on metal-decorated graphene
par: Popoola, Inioluwa Christianah, et autres
Publié: (2024)

A brief introduction to the diffusion Monte Carlo method and the fixed-node approximation
par: Annarelli, Alfonso, et autres
Publié: (2024)

DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
par: Della Pia, Flaviano, et autres
Publié: (2022)

Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
par: Al-Hamdani, Yasmine S., et autres
Publié: (2017)

Interaction between water and carbon nanostructures: How good are current density functional approximations?
par: Brandenburg, Jan Gerit, et autres
Publié: (2019)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
par: Della Pia, Flaviano, et autres
Publié: (2024)

On the increase of the melting temperature of water confined in one-dimensional nano-cavities
par: Della Pia, Flaviano, et autres
Publié: (2024)

Accurate and efficient machine learning interatomic potentials for finite temperature modeling of molecular crystals
par: Della Pia, Flaviano, et autres
Publié: (2025)

Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset
par: Shi, Benjamin X., et autres
Publié: (2024)

Towards chemical accuracy for chemi- and physisorption with an efficient density functional
par: Kothakonda, Manish, et autres
Publié: (2024)

Pentagonal PdTe2 Monolayer for Sustainable Solar-driven Hydrogen Production
par: Kumar, Narender, et autres
Publié: (2026)

Beyond single-reference fixed-node approximation in ab initio Diffusion Monte Carlo using antisymmetrized geminal power applied to systems with hundreds of electrons
par: Nakano, Kousuke, et autres
Publié: (2024)

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
par: Della Pia, Flaviano, et autres
Publié: (2025)

The chemisorption thermodynamics of O$_2$ and H$_2$O on AFM UO$_2$ surfaces unraveled by DFT+U-D3 study
par: Huang, Yang, et autres
Publié: (2025)

Excitonic circular dichroism in boron-nitrogen clusters decorated graphene
par: Biswas, Shneha, et autres
Publié: (2024)

Basis set incompleteness errors in fixed-node diffusion Monte Carlo calculations on non-covalent interactions
par: Nakano, Kousuke, et autres
Publié: (2024)

Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions
par: Nakano, Kousuke, et autres
Publié: (2026)

OLi3-decorated Irida-graphene for High-capacity Hydrogen Storage: A First-principles Study
par: Laranjeira, Jose A. S., et autres
Publié: (2025)

Lithium and sodium decorated PHE-graphene for high capacity hydrogen storage: A DFT and GCMC study
par: Ma, Hongyan, et autres
Publié: (2026)

Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
par: Wines, Daniel, et autres
Publié: (2024)

Graphene structure modification under tritium exposure: 3H chemisorption dominates over defect formation by \b{eta}-radiation
par: Becker, Alexandra, et autres
Publié: (2025)

Graphene-hBN interlayer interactions from quantum Monte Carlo
par: Krongchon, Kittithat, et autres
Publié: (2025)

Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC
par: Thorpe, B., et autres
Publié: (2025)

Grain boundary segregation spectrum in basal-textured Mg alloys: From solute decoration to structural transition
par: Ganguly, Anumoy, et autres
Publié: (2024)

Efficient Electrochemical CO2 Reduction Reaction over Cu-decorated Biphenylene
par: Somaiya, Radha N, et autres
Publié: (2024)

Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO$_2$
par: Yao, Xiaoping, et autres
Publié: (2023)

Engineering 2D high-temperature ferromagnets with large in-plane anisotropy via alkali-metal decoration in a tetragonal CoSe monolayer
par: Peng, Yiran, et autres
Publié: (2026)

Porous aluminium decorated with rhodium nanoparticles, preparation and use as platform for UV plasmonics
par: Banerje, Shrobona, et autres
Publié: (2024)

Phaseless auxiliary-field quantum Monte Carlo method with spin-orbit coupling
par: Liu, Zheng, et autres
Publié: (2026)

Electronic conduction in copper-graphene composites with functional impurities
par: Nepal, Kishor, et autres
Publié: (2025)

Monte Carlo Simulations of Crystal Defects in Open Ensembles
par: Walsh, Flynn, et autres
Publié: (2025)

Kinetic Monte Carlo prediction of the morphology of pentaerythritol tetranitrate
par: Jeffries, Jacob, et autres
Publié: (2025)

Effect of decorating NiO nanoparticles on superconducting properties of YBCO
par: Gokhfeld, D. M., et autres
Publié: (2025)

A metallic CrS$_2$ phase bridging the gap between two- and three-dimensional dichalcogenides
par: Moutaabbid, Hicham, et autres
Publié: (2026)

On the adsorption of oxygen to high entropy alloy surfaces up to 2ML coverage using Density Functional Theory and Monte Carlo calculations
par: Doležal, Tyler D., et autres
Publié: (2025)

Enhancing Phase Clustering in Nanomechanical Property Maps of Multiphase Materials Using Kernel-Averaged Mechanical Mismatch
par: Mercier, David, et autres
Publié: (2026)

Hybrid Monte Carlo Metadynamics (hybridMC-MetaD)
par: Zhao, Charlotte Shiqi, et autres
Publié: (2025)

Melting of atomic hydrogen and deuterium with path-integral Monte Carlo
par: Ly, Kevin K., et autres
Publié: (2024)