:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Manukovsky, Nurit, Vaisleib, Noy, Arbel-Haddad, Michal, Goldbourt, Amir
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics Materials Science
Online Access:	https://arxiv.org/abs/2408.08079
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Enhanced 133cs Triple-Quantum Excitation in Solid-State NMR of Cs-Bearing Zeolites
by: Vaisleib, Noy, et al.
Published: (2025)

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

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

Geometric Time-Dependent Density Functional Theory
by: Cancès, Éric, et al.
Published: (2026)

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

Integrating Density Functional Theory with Deep Neural Networks for Accurate Voltage Prediction in Alkali-Metal-Ion Battery Materials
by: Hossain, Sk Mujaffar, et al.
Published: (2025)

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

Acrylamide Conformers: A Revision of Published Density Functional Theory Studies
by: Scott, William, et al.
Published: (2026)

Geometrical Perspective on Spin-Lattice Density-Functional Theory
by: Penz, Markus, et al.
Published: (2024)

Perspective on Moreau-Yosida Regularization in Density-Functional Theory
by: Penz, Markus, et al.
Published: (2025)

Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
by: Zhang, Boqin, et al.
Published: (2025)

Time Dependent Density Functional Theory calculations of the optical properties of charge-transfer complexes
by: Ramanjanappa, Satwik, et al.
Published: (2024)

Approaching Periodic Systems in Ensemble Density Functional Theory via Finite One-Dimensional Models
by: Leano, Remi J., et al.
Published: (2024)

Analyzing Band Gaps in Ensemble Density Functional Theory using Thermodynamic Limits of Finite One-Dimensional Model Systems
by: Kenning, Gregory G. V., et al.
Published: (2026)

Spherical vs. Non-Spherical and Symmetry-Preserving vs. Symmetry-Breaking Densities of Open-Shell Atoms in Density Functional Theory
by: Chowdhury, Shah Tanvir ur Rahman, et al.
Published: (2021)

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

Oxygen Reduction Reaction on Single-Atom Catalysts From Density Functional Theory Calculations Combined with an Implicit Solvation Model
by: Abidin, Azim Fitri Zainul, et al.
Published: (2024)

SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
by: Tian, Tian, et al.
Published: (2024)

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

Machine Learning, Density Functional Theory, and Experiments to Understand the Photocatalytic Reduction of CO$_2$ by CuPt/TiO$_2$
by: Sumaria, Vaidish, et al.
Published: (2024)

Building high-energy silicon-containing batteries using off-the-shelf materials
by: Rodrigues, Marco-Tulio F., et al.
Published: (2025)

Enhancing the Efficiency of Time-Dependent Density Functional Theory Calculations of Dynamic Response Properties
by: Moldabekov, Zhandos A., et al.
Published: (2025)

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel
by: Sun, Liang, et al.
Published: (2025)

Microstructural Geometry Revealed by NMR Lineshape Analysis
by: Niknam, Mohamad, et al.
Published: (2024)

Separate and Detailed Treatment of Absolute Signal and Noise Enables NMR Under Adverse Circumstances
by: Guinness, A, et al.
Published: (2024)

NMR crystallography reveals carbonate induced Al-ordering in ZnAl layered double hydroxide
by: Radhakrishnan, Sambhu, et al.
Published: (2021)

How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
by: Ramasamy, Akilan, et al.
Published: (2024)

Unraveling the Corrosion Mechanism of Boro-Alumino-Phospho-Silicate Glass: Advanced Insights from Solid-State NMR Spectroscopy
by: Khan, Muhammad Amer, et al.
Published: (2025)

Realizing stable zig-zag polymeric nitrogen chains in P-N compounds
by: zhang, Chengfeng, et al.
Published: (2025)

Insights into the Structure and Dynamics of Water at Co$_3$O$_4$(001) Using a High-Dimensional Neural Network Potential
by: Omranpour, Amir, et al.
Published: (2025)

Improving the Stability of Colloidal CsPbBr3 Nanocrystals with an Alkylphosphonium Bromide as Surface Ligand Pair
by: Pegu, Meenakshi, et al.
Published: (2025)

Ultrafast nanocomposite scintillators based on Cd-enhanced CsPbCl3 nanocrystals in polymer matrix
by: Erroi, Andrea, et al.
Published: (2024)

Chemical Origin of Exciton Self-trapping in Cs$_3$Cu$_2$X$_5$ Cesium Copper Halides
by: Wu, Zijin, et al.
Published: (2026)

Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
by: Dang, Diem Thi-Xuan, et al.
Published: (2024)

The Effect of Charge Carrier Cooling on the Ultrafast Carrier Dynamics in Cs$_2$AgBiBr$_6$ Thin Films
by: Jobsis, Huygen J., et al.
Published: (2024)

Proton Quantum Effects on Electronic Excitation in Hydrogen-bonded Organic Solid: A First-Principles Green's Function Theory Study
by: Bhattacharya, Sampreeti, et al.
Published: (2026)

Nitrogen-containing Surface Ligands Lead to False Positives for Photofixation of N$_2$ on Metal Oxide Nanocrystals: An Experimental and Theoretical Study
by: Maldonado-Lopez, Daniel, et al.
Published: (2024)

Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
by: Kokott, Sebastian, et al.
Published: (2025)

Low-symmetry polymorph of GaP upends bonding paradigms of metallic high-pressure III-V compounds
by: Lavina, Barbara, et al.
Published: (2024)

A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
by: Lüder, Johann, et al.
Published: (2024)