Guardado en:
| Autores principales: | Seyedraoufi, Seyedmojtaba, Day, Graeme M., Berland, Kristian |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2410.20481 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
Ejemplares similares
Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer
por: Wang, Xiaoyu, et al.
Publicado: (2025)
por: Wang, Xiaoyu, et al.
Publicado: (2025)
High-throughput screening and mechanistic insights into solid acid proton conductors
por: Hänseroth, Jonas, et al.
Publicado: (2026)
por: Hänseroth, Jonas, et al.
Publicado: (2026)
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
por: Wang, Menghang, et al.
Publicado: (2025)
por: Wang, Menghang, et al.
Publicado: (2025)
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
por: Grunert, Malte, et al.
Publicado: (2025)
por: Grunert, Malte, et al.
Publicado: (2025)
Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
por: Chandrasekharan, Sreejith Pallikkara, et al.
Publicado: (2025)
por: Chandrasekharan, Sreejith Pallikkara, et al.
Publicado: (2025)
Predicting aqueous and electrochemical stability of 2D materials from extended Pourbaix analyses
por: Americo, Stefano, et al.
Publicado: (2025)
por: Americo, Stefano, et al.
Publicado: (2025)
Machine learning classification of local environments in molecular crystals
por: Kuroshima, Daisuke, et al.
Publicado: (2024)
por: Kuroshima, Daisuke, et al.
Publicado: (2024)
Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
por: Shi, Benjamin X., et al.
Publicado: (2026)
por: Shi, Benjamin X., et al.
Publicado: (2026)
Computational predictions of weld structural integrity in hydrogen transport pipelines
por: Mandal, T. K., et al.
Publicado: (2024)
por: Mandal, T. K., et al.
Publicado: (2024)
Unsupervised identification of crystal defects from atomistic potential descriptors
por: Kývala, Lukáš, et al.
Publicado: (2024)
por: Kývala, Lukáš, et al.
Publicado: (2024)
Inverse-design of two-dimensional magnonic crystals via topology optimization with frequency-domain micromagnetics
por: Nagaoka, Ryunosuke, et al.
Publicado: (2026)
por: Nagaoka, Ryunosuke, et al.
Publicado: (2026)
High-throughput computational screening of small, eco-friendly, molecular crystals for sustainable piezoelectric materials
por: Vishnoi, Shubham, et al.
Publicado: (2024)
por: Vishnoi, Shubham, et al.
Publicado: (2024)
Schrödinger equation with Pauli-Fierz Hamiltonian and double well potential as model of vibrationally enhanced tunneling for proton transfer in hydrogen bond
por: Sitnitsky, A. E.
Publicado: (2025)
por: Sitnitsky, A. E.
Publicado: (2025)
The structure and topology of an amorphous metal-organic framework
por: Nicholas, Thomas C., et al.
Publicado: (2025)
por: Nicholas, Thomas C., et al.
Publicado: (2025)
A critical assessment of bonding descriptors for predicting materials properties
por: Naik, Aakash Ashok, et al.
Publicado: (2026)
por: Naik, Aakash Ashok, et al.
Publicado: (2026)
Aluminum oxide coatings on Co-rich cathodes and interactions with organic electrolyte
por: Peiris, M. D. Hashan C., et al.
Publicado: (2025)
por: Peiris, M. D. Hashan C., et al.
Publicado: (2025)
Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
por: Du, Xianglong, et al.
Publicado: (2024)
por: Du, Xianglong, et al.
Publicado: (2024)
Optical properties and exciton transfer between N-heterocyclic carbene iridium (III) complexes for blue light-emitting diode applications from first principles
por: Lebedeva, Irina V., et al.
Publicado: (2023)
por: Lebedeva, Irina V., et al.
Publicado: (2023)
Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
por: Champagne, Aurélie, et al.
Publicado: (2025)
por: Champagne, Aurélie, et al.
Publicado: (2025)
Stability of monodomain III-V crystals and antiphase boundaries over a Si monoatomic step
por: Gupta, D., et al.
Publicado: (2024)
por: Gupta, D., et al.
Publicado: (2024)
Hamiltonian transformation for accurate and efficient band structure interpolation
por: Wu, Kai, et al.
Publicado: (2022)
por: Wu, Kai, et al.
Publicado: (2022)
Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
por: Koshoji, Ryotaro
Publicado: (2025)
por: Koshoji, Ryotaro
Publicado: (2025)
Deuteration removes quantum dipolar defects from KDP crystals
por: Yang, Bingjia, et al.
Publicado: (2024)
por: Yang, Bingjia, et al.
Publicado: (2024)
Revealing excess protons in the infrared spectrum of liquid water
por: Artemov, V. G., et al.
Publicado: (2019)
por: Artemov, V. G., et al.
Publicado: (2019)
Robust purely optical signatures of Floquet states in laser-dressed crystals
por: Tiwari, Vishal, et al.
Publicado: (2025)
por: Tiwari, Vishal, et al.
Publicado: (2025)
Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
por: Ferreira, Matheus Esteves, et al.
Publicado: (2024)
por: Ferreira, Matheus Esteves, et al.
Publicado: (2024)
Beyond theory driven discovery: hot random search and datum derived structures
por: Pickard, Chris J.
Publicado: (2024)
por: Pickard, Chris J.
Publicado: (2024)
The stable behavior of low thermal conductivity in 1T-sandwich structure with different components
por: Zhou, E, et al.
Publicado: (2022)
por: Zhou, E, et al.
Publicado: (2022)
Adsorption of ions from aqueous solutions by ferroelectric nanoparticles
por: Kalinin, Sergei V., et al.
Publicado: (2024)
por: Kalinin, Sergei V., et al.
Publicado: (2024)
Solid Solubility in Metallic Hydrogen
por: Seeyangnok, Jakkapat, et al.
Publicado: (2024)
por: Seeyangnok, Jakkapat, et al.
Publicado: (2024)
DeepH-pack: A general-purpose neural network package for deep-learning electronic structure calculations
por: Li, Yang, et al.
Publicado: (2026)
por: Li, Yang, et al.
Publicado: (2026)
On the electrochemical CO2 reduction by Bi-based catalysts: single crystals or mixture phases
por: Zhou, Mengting, et al.
Publicado: (2024)
por: Zhou, Mengting, et al.
Publicado: (2024)
Machine Learning Accelerated Descriptor Design for Catalyst Discovery in CO$_2$ to Methanol Conversion
por: Pisal, Prajwal, et al.
Publicado: (2024)
por: Pisal, Prajwal, et al.
Publicado: (2024)
NSGAN: A Non-Dominant Sorting Optimisation-Based Generative Adversarial Design Framework for Alloy Discovery
por: Li, Zhipeng, et al.
Publicado: (2024)
por: Li, Zhipeng, et al.
Publicado: (2024)
Computational predictions of hydrogen-assisted fatigue crack growth
por: Cui, C., et al.
Publicado: (2024)
por: Cui, C., et al.
Publicado: (2024)
On Nirmala indices based entropy measures for the complex structure of ruthenium bipyridine
por: Nagesh, H. M., et al.
Publicado: (2024)
por: Nagesh, H. M., et al.
Publicado: (2024)
Flexible Trilayer Cellulosic Paper Separators engineered with BaTiO$_3$ ferroelectric fillers for High Energy Density Sodium-ion Batteries
por: Sapra, Simranjot K., et al.
Publicado: (2024)
por: Sapra, Simranjot K., et al.
Publicado: (2024)
Phase field simulations of thermal annealing for all-small molecule organic solar cells
por: Ameslon, Yasin, et al.
Publicado: (2024)
por: Ameslon, Yasin, et al.
Publicado: (2024)
A general formalism for machine-learning models based on multipolar-spherical harmonics
por: Domina, Michelangelo, et al.
Publicado: (2025)
por: Domina, Michelangelo, et al.
Publicado: (2025)
Atomic forces from correlation energy functionals based on the adiabatic-connection fluctuation-dissipation theorem
por: Contant, Damian, et al.
Publicado: (2025)
por: Contant, Damian, et al.
Publicado: (2025)
Ejemplares similares
-
Ion-modulated structure, proton transfer, and capacitance in the Pt(111)/water electric double layer
por: Wang, Xiaoyu, et al.
Publicado: (2025) -
High-throughput screening and mechanistic insights into solid acid proton conductors
por: Hänseroth, Jonas, et al.
Publicado: (2026) -
Revealing the proton slingshot mechanism in solid acid electrolytes through machine learning molecular dynamics
por: Wang, Menghang, et al.
Publicado: (2025) -
Modelling complex proton transport phenomena -- Exploring the limits of fine-tuning and transferability of foundational machine-learned force fields
por: Grunert, Malte, et al.
Publicado: (2025) -
Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experiments
por: Chandrasekharan, Sreejith Pallikkara, et al.
Publicado: (2025)