Image de couverture de livre

Microstructural Geometry Revealed by NMR Lineshape Analysis

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Niknam, Mohamad, Bouchard, Louis-S.
Format:	Preprint
Publié:	2024
Sujets:	Materials Science Chemical Physics Computational Physics
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Nuclear Induction Lineshape: Non-Markovian Diffusion with Boundaries
par: Niknam, Moe, et autres
Publié: (2023)

QE-CONVERSE: An open-source package for the Quantum ESPRESSO distribution to compute non-perturbatively orbital magnetization from first principles, including NMR chemical shifts and EPR parameters
par: Fioccola, Simone, et autres
Publié: (2025)

Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
par: Wang, Menghang, et autres
Publié: (2025)

Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with Water
par: Du, Xianglong, et autres
Publié: (2025)

Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
par: Du, Xianglong, et autres
Publié: (2024)

Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
par: Khrabry, Alexander, et autres
Publié: (2024)

Separate and Detailed Treatment of Absolute Signal and Noise Enables NMR Under Adverse Circumstances
par: Guinness, A, et autres
Publié: (2024)

Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
par: Manukovsky, Nurit, et autres
Publié: (2024)

NMR crystallography reveals carbonate induced Al-ordering in ZnAl layered double hydroxide
par: Radhakrishnan, Sambhu, et autres
Publié: (2021)

Computational Analysis of Interface-Driven Spin-Orbit Coupling in Molecular Adsorbates on Transition Metal Dichalcogenides
par: Wang, Zihao, et autres
Publié: (2025)

Unraveling the Corrosion Mechanism of Boro-Alumino-Phospho-Silicate Glass: Advanced Insights from Solid-State NMR Spectroscopy
par: Khan, Muhammad Amer, et autres
Publié: (2025)

Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
par: Kouam, Steve Cabrel Teguia, et autres
Publié: (2025)

Revealing excess protons in the infrared spectrum of liquid water
par: Artemov, V. G., et autres
Publié: (2019)

Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph Selection
par: Méndez, Emilio, et autres
Publié: (2026)

Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips
par: Haags, Anja, et autres
Publié: (2025)

Revealing Nanoscale Molecular Organization in Liquid Crystals via Cryogenic Atom Probe Tomography
par: Meng, Kuan, et autres
Publié: (2025)

Revisiting the Becker-Kistiakowsky-Wilson equation of state
par: Neron, Loann, et autres
Publié: (2024)

Machine learning classification of local environments in molecular crystals
par: Kuroshima, Daisuke, et autres
Publié: (2024)

Accurate Excitation Energies of Point Defects from Fast Particle-Particle Random Approximation Calculations
par: Li, Jiachen, et autres
Publié: (2024)

Maximum entropy mediated liquid-to-solid nucleation and transition
par: Dammann, Lars, et autres
Publié: (2024)

Multiple scales homogenisation of a porous viscoelastic material with rigid inclusions: application to lithium-ion battery electrodes
par: Foster, J. M., et autres
Publié: (2024)

Bridging classical and quantum interpretation of chemical state analysis by XPS/HAXPES to resolve short-range order in amorphous alumina films
par: Gramatte, Simon, et autres
Publié: (2024)

Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
par: Kavanagh, Seán R.
Publié: (2024)

Low-Scaling algorithms for $GW$ and constrained random phase approximation using symmetry-adapted interpolative separable density fitting
par: Yeh, Chia-Nan, et autres
Publié: (2024)

Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
par: Tang, Fujie, et autres
Publié: (2024)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
par: Kavanagh, Seán R., et autres
Publié: (2024)

NSGAN: A Non-Dominant Sorting Optimisation-Based Generative Adversarial Design Framework for Alloy Discovery
par: Li, Zhipeng, et autres
Publié: (2024)

Design of novel organic proton-transfer acid-base (anti-)ferroelectric salts with crystal structure prediction
par: Seyedraoufi, Seyedmojtaba, et autres
Publié: (2024)

Particle-Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects
par: Li, Jiachen, et autres
Publié: (2024)

A machine-learning framework for accelerating spin-lattice relaxation simulations
par: Briganti, Valerio, et autres
Publié: (2024)

Control of Cu morphology on TaN barrier and combined Ru-TaN barrier/liner substrates for nanoscale interconnects from atomistic kinetic Monte Carlo simulations
par: Aldana, Samuel, et autres
Publié: (2024)

Energy Window Muffin Tin Orbitals (EWMTO) and Energy Window Linear Muffin Tin orbitals (EWLMTO) within the Atomic Sphere Approximation (ASA)
par: Goldstein, Garry
Publié: (2024)

Use of multigrids to reduce the cost of performing interpolative separable density fitting
par: Smyser, Kori E., et autres
Publié: (2024)

Beyond theory driven discovery: hot random search and datum derived structures
par: Pickard, Chris J.
Publié: (2024)

Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
par: Li, Jiachen, et autres
Publié: (2024)

Unsupervised identification of crystal defects from atomistic potential descriptors
par: Kývala, Lukáš, et autres
Publié: (2024)

Challenges in the Theory and Atomistic Simulation of Metal Electrodeposition
par: Chaudhuri, Shayantan, et autres
Publié: (2024)

Spectral Operator Representations
par: Zadoks, Austin, et autres
Publié: (2024)

Projected Augmented Waves (PAW) motivated mixed basis sets for small molecules
par: Goldstein, Garry
Publié: (2024)

Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
par: Romano, Salvatore, et autres
Publié: (2024)