Imagen de Portada

Simple Hückel Molecular Orbital Theory for Möbius Carbon Nanobelts

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autor principal:	Wang, Yang
Formato:	Preprint
Publicado:	2024
Materias:	Chemical Physics Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Fast and Scalable GPU-Accelerated Quantum Chemistry for Periodic Systems with Gaussian Orbitals: Implementation and Hybrid Density Functional Theory Calculations
por: Wang, Yuanheng, et al.
Publicado: (2024)

Orbital-Engineered Altermagnetism in Two-Dimensional Square Lattices
por: Che, Yixuan, et al.
Publicado: (2026)

Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
por: Williams, Jacob Z., et al.
Publicado: (2024)

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
por: Zhang, Xuan, et al.
Publicado: (2026)

Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
por: Wöckinger, Benjamin, et al.
Publicado: (2024)

The Microscopic Nature of Orbital Disorder in LaMnO$_{3}$
por: Batnaran, Bodoo, et al.
Publicado: (2025)

Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips
por: Haags, Anja, et al.
Publicado: (2025)

Ferroelectricity Driven by Orbital Resonance of Protons in CH$_3$NH$_3$Cl and CH$_3$NH$_3$Br
por: Peng, Chu Xin, et al.
Publicado: (2024)

Nonlocal vs Local Pseudopotentials Affect Kinetic Energy Kernels in Orbital-Free DFT
por: Moldabekov, Zhandos A., et al.
Publicado: (2024)

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves
por: Huang, Yike, et al.
Publicado: (2026)

A Simple Iterative Approach for Constant Chemical Potential Simulations at Interfaces
por: Soyemi, Ademola, et al.
Publicado: (2025)

Metal-Insulator Transition described by Natural Orbital Functional Theory
por: Lew-Yee, Juan Felipe Huan, et al.
Publicado: (2025)

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) Approach
por: Bi, Sheng, et al.
Publicado: (2024)

A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
por: Willimetz, Daniel, et al.
Publicado: (2025)

Molecular Modelling of Aqueous Batteries
por: van Hees, Alicia, et al.
Publicado: (2024)

Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics
por: Guo, Ming-Yu, et al.
Publicado: (2025)

A Computational Study of Organic Molecular Crystals for Photocatalytic Water Splitting
por: Green, James D., et al.
Publicado: (2026)

Computing Solvation Shell Dynamics and Energetics in Electron Transfer Reactions via Molecular Dynamics Simulations
por: Wang, Zhenyu, et al.
Publicado: (2025)

Revealing Nanoscale Molecular Organization in Liquid Crystals via Cryogenic Atom Probe Tomography
por: Meng, Kuan, et al.
Publicado: (2025)

From Local Atomic Environments to Molecular Information Entropy
por: Croy, Alexander
Publicado: (2024)

SEAMM: A Simulation Environment for Atomistic and Molecular Modeling
por: Saxe, Paul, et al.
Publicado: (2025)

Predicting Methane Adsorption in Metal-Substituted MOFs: A Comparative Study between Density Functional Theory and Machine Learning
por: Aljamal, Karim, et al.
Publicado: (2025)

Molecular-Resolution Imaging of Ice Crystallized from Liquid Water
por: Du, Jingshan S., et al.
Publicado: (2024)

Multimer Embedding for Molecular Crystals Utilizing up to Tetramer Interactions
por: List, Alexander, et al.
Publicado: (2025)

Shadow Molecular Dynamics for a Charge-Potential Equilibration Model
por: Stanton, Robert, et al.
Publicado: (2025)

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies
por: Baños-Gutiérrez, J., et al.
Publicado: (2026)

Chemical Compositions of Soot Samples in Gold Electrode Capacitors: Molecular Simulations
por: Chaban, Vitaly V., et al.
Publicado: (2024)

Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
por: Méndez, Emilio, et al.
Publicado: (2026)

Periodic Local Coupled-Cluster Theory for Insulators and Metals
por: Ye, Hong-Zhou, et al.
Publicado: (2024)

Noise Reduction of Stochastic Density Functional Theory for Metals
por: Vu, Jake P., et al.
Publicado: (2024)

Dynamic Training Enhances Machine Learning Potentials for Long-Lasting Molecular Dynamics
por: Žugec, Ivan, et al.
Publicado: (2025)

Molecular electrostatic potentials from machine learning models for dipole and quadrupole predictions
por: Muuga, Kadri, et al.
Publicado: (2026)

A Relationship between the Molecular Parity-Violation Energy and the Electronic Chirality Measure
por: Aucar, Juan J., et al.
Publicado: (2026)

Automatic Identification of Compounds in Molecular Mixtures from Liquid-Phase Infrared Spectra
por: Melle, Yannah J. U., et al.
Publicado: (2026)

INN-FF: A Scalable and Efficient Machine Learning Potential for Molecular Dynamics
por: Mehereen, Taskin, et al.
Publicado: (2025)

Molecular-based coordination polymer as reversible and precise acetonitrile electro-optical readout
por: Resines-Urien, Esther, et al.
Publicado: (2026)

A Molecular Perspective of Exciton Condensation from Particle-hole Reduced Density Matrices
por: Torres, Lillian I. Payne, et al.
Publicado: (2024)

A Comprehensive Computational Framework for Materials Design, Ab Initio Modeling, and Molecular Docking
por: Akanda, Md Rakibul Karim, et al.
Publicado: (2026)

Energy Window Augmented Plane Waves Approach to Density Functional Theory
por: Goldstein, Garry
Publicado: (2024)

Catalytic Resonance Theory: Kinetics and Frequency Response of Light-Promoted Catalysis
por: Dauenhauer, Paul J
Publicado: (2025)