Copertina

Boron Nitride Nanotubes as Efficient Surface Absorbers for Air Pollutant Gas Molecules: Insights from Density Functional Theory

Fuente: arXiv

Salvato in:

Dettagli Bibliografici
Autori principali:	Bhat, Chaithanya Purushottam, Mukherjee, Joy, Banerjee, Antara, Bandyopadhyay, Debashis
Natura:	Preprint
Pubblicazione:	2025
Soggetti:	Computational Physics
Accesso online:	Acceder al recurso
Tags:	Aggiungi Tag Nessun Tag, puoi essere il primo ad aggiungerne!!

Documenti analoghi

Unveiling the Adsorption and Electronic Interactions of Drugs on 2D Graphsene: Insights from DFT and Machine Learning Approach
di: Bhat, Chaithanya Purushottam, et al.
Pubblicazione: (2025)

First-Principles Study of Transition Metal Doped in 2D Polyaramid for Novel Material Modelling
di: Trivedi, Ravi, et al.
Pubblicazione: (2025)

Elastic and Strain--Tunable Electronic and Optical Properties of La2AlGaO6 Hybrid Perovskite: A First-Principles Study
di: Bhat, Chaithanya Purushottam, et al.
Pubblicazione: (2025)

Enhancing Density Functional Theory for Static Correlation in Large Molecules
di: Gibney, Daniel, et al.
Pubblicazione: (2024)

Fermionic Independent Set and Laplacian of an independence complex are QMA-hard
di: Rayudu, Chaithanya
Pubblicazione: (2024)

Tuning Charge Density Wave in the Transition from Magnetically Frustrated Conductor to Ferrimagnetic Insulator in Carbon Nanowire within Boron Nitride Nanotube
di: Wong, Chi Ho, et al.
Pubblicazione: (2025)

Boron Isotope Effects on Raman Scattering in Bulk BN, BP, and BAs: A Density-Functional Theory Study
di: Cherati, Nima Ghafari, et al.
Pubblicazione: (2024)

Atomic-Scale Origins of Oxidation Resistance in Amorphous Boron Nitride
di: Kaya, Onurcan, et al.
Pubblicazione: (2025)

Raman Signatures of Single Point Defects in Hexagonal Boron Nitride Quantum Emitters
di: Cholsuk, Chanaprom, et al.
Pubblicazione: (2025)

Transport Network, Graph, and Air Pollution
di: Xu, Nan
Pubblicazione: (2025)

Insights into the Nature of Quantum Emitters in Electron-Irradiated hexagonal Boron Nitride
di: Hazra, Mouli, et al.
Pubblicazione: (2026)

Efficient and Scalable Density Functional Theory Hamiltonian Prediction through Adaptive Sparsity
di: Luo, Erpai, et al.
Pubblicazione: (2025)

1D Vertical Ferroelectricity in Functionalized Carbon/Boron Nitride Nanotubes
di: Dong Wang, et al.
Pubblicazione: (2024)

Semi-Local Exchange-Correlation Approximations in Density Functional Theory
di: Tran, Fabien, et al.
Pubblicazione: (2026)

Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride-Water Interface
di: Wang, Yongkang, et al.
Pubblicazione: (2025)

Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
di: Aouina, Ayoub, et al.
Pubblicazione: (2026)

Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
di: Liu, Zi-Kui, et al.
Pubblicazione: (2024)

Multifunctional Infrared Polarizer Based on Aligned Growth of High‐Density Boron Nitride Nanotubes
di: Ningqiang Shi, et al.
Pubblicazione: (2025)

Neural Operators for Forward and Inverse Potential-Density Mappings in Classical Density Functional Theory
di: Pan, Runtong, et al.
Pubblicazione: (2025)

Stretching bonds in Density Functional Theory without artificial symmetry breaking
di: Shi, Yuming, et al.
Pubblicazione: (2023)

Spin Symmetry in Thermally-Assisted-Occupation Density Functional Theory
di: Wang, Yu-Yang, et al.
Pubblicazione: (2024)

Vacancy-Induced Boron Nitride Monolayers as Multifunctional Materials for Metal Ion Batteries and Hydrogen Storage Applications
di: Alfalasi, Wadha, et al.
Pubblicazione: (2024)

Decoherence of Quantum Emitters in hexagonal Boron Nitride
di: Horder, Jake, et al.
Pubblicazione: (2024)

Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
di: Mirón, Gonzalo Díaz, et al.
Pubblicazione: (2024)

Spin-polarized Energy Density Method from Spin-Density Functional Theory
di: Dan, Yang, et al.
Pubblicazione: (2026)

Quantum Capacitance and Electronic Properties of a Hexagonal Boron Nitride based FET Gas Sensor
di: Acharjee, Saumen
Pubblicazione: (2025)

Understanding Decoherence of the Boron Vacancy Center in Hexagonal Boron Nitride
di: Tárkányi, András, et al.
Pubblicazione: (2025)

Machine Learning Accelerated Global Search for Adsorption Geometries of Merocyanine Molecule on Hexagonal Boron Nitride
di: Ritu Tomar, et al.
Pubblicazione: (2026)

The Role of Interfacial Morphology in Cu2O/TiO2 and Band Bending: Insights from Density Functional Theory
di: Asadinamin, Mona, et al.
Pubblicazione: (2024)

Color Centers in Hexagonal Boron Nitride
di: Kim, Suk Hyun, et al.
Pubblicazione: (2024)

Mixed Quantum/Classical Theory (MQCT) Approach to the Dynamics of Molecule-Molecule Collisions in Complex Systems
di: Joy, Carolin, et al.
Pubblicazione: (2023)

Quantum Optics Applications of Hexagonal Boron Nitride Defects
di: Çakan, Aslı, et al.
Pubblicazione: (2024)

Orbital-Free Density Functional Theory for Periodic Solids: Construction of the Pauli Potential
di: Majumdar, Sangita, et al.
Pubblicazione: (2025)

Stochastic Density Functional Theory Through the Lens of Multilevel Monte Carlo Method
di: Quan, Xue, et al.
Pubblicazione: (2025)

Enhanced Emission from Boron-Vacancy Center in Rhombohedral Boron Nitride
di: Estaji, Nasrin, et al.
Pubblicazione: (2026)

Intermediate Excited State Relaxation Dynamics of Boron-Vacancy Spin Defects in Hexagonal Boron Nitride
di: Konrad, Paul, et al.
Pubblicazione: (2025)

Applying the Liouville-Lanczos Method of Time-Dependent Density-Functional Theory to Warm Dense Matter
di: Moldabekov, Zhandos A., et al.
Pubblicazione: (2025)

Efficient measurement of neutral-atom qubits with matched filters
di: Kent, Robert M., et al.
Pubblicazione: (2025)

Neural-network Density Functional Theory Based on Variational Energy Minimization
di: Li, Yang, et al.
Pubblicazione: (2024)

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light
di: Aklilu, Yetmgeta, et al.
Pubblicazione: (2026)