Imagen de Portada

Charting new regions of Cobalt's chemical space with maximally large magnetic anisotropy: A computational high-throughput study

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Mariano, Lorenzo A., Nguyen, Vu Ha Anh, Briganti, Valerio, Lunghi, Alessandro
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

A machine-learning framework for accelerating spin-lattice relaxation simulations
por: Briganti, Valerio, et al.
Publicado: (2024)

Efficient training of generative models from multireference simulations and its application to the design of Dy complexes with large magnetic anisotropy
por: Khatibi, Zahra, et al.
Publicado: (2026)

Maximizing the magnetic anisotropy of Dy complexes by fine tuning organic ligands: A systematic multireference high-throughput exploration of over 30k molecules
por: Frangoulis, Lion, et al.
Publicado: (2026)

Generating new coordination compounds via multireference simulations, genetic algorithms and machine learning: the case of Co(II) molecular magnets
por: Frangoulis, Lion, et al.
Publicado: (2025)

The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
por: Mariano, Lorenzo A., et al.
Publicado: (2024)

Raman relaxation in Yb(III) molecular qubits: non-trivial correlations between spin-phonon coupling and molecular structure
por: Sansone, Giacomo, et al.
Publicado: (2026)

Airborne Toluene Removal by Dynamic Adsorption on Fiber‐ and Granular‐Activated Carbon
por: Vu Tung Lam Tran, et al.
Publicado: (2024)

Extending spin-lattice relaxation theory to three-phonon processes
por: Chanda, Nilanjana, et al.
Publicado: (2026)

A million cycles in a day: enabling high-throughput computing of lithium-ion battery degradation with physics-based models
por: Li, Ruihe, et al.
Publicado: (2023)

A deep learning model for chemical shieldings in molecular organic solids including anisotropy
por: Kellner, Matthias, et al.
Publicado: (2025)

Exact sampling of molecules in chemical space
por: Weinreich, Jan, et al.
Publicado: (2023)

High-throughput computational screening of small, eco-friendly, molecular crystals for sustainable piezoelectric materials
por: Vishnoi, Shubham, et al.
Publicado: (2024)

A large language model system for the field of chemical engineering technology
por: Zhang, Heng, et al.
Publicado: (2025)

Navigating chemical reaction space with a steering wheel
por: Steiner, Miguel, et al.
Publicado: (2023)

GW with hybrid functionals for large molecular systems
por: Allen, Tucker, et al.
Publicado: (2024)

A highly effective and one‐pot approach for 2,5‐diformylfuran from fructose using CdS/Bi2MoO6‐doped sulfonated carbon from sugarcane bagasse as a catalyst
por: Trinh Hao Nguyen, et al.
Publicado: (2025)

A self-consistent field approach for the variational quantum eigensolver: orbital optimization goes adaptive
por: Fitzpatrick, Aaron, et al.
Publicado: (2022)

Solvent distribution effects on quantum chemical calculations with quantum computers
por: Yoshida, Yuichiro, et al.
Publicado: (2022)

Enhancing the hydrophilicity of nylon-6 fabric via hydrolysis amidation dual treatment in alkaline as a pre-treatment for membrane filtration systems
por: Tran, Nhat Minh, et al.
Publicado: (2025)

Accurate Chemistry Collection: Coupled cluster atomization energies for broad chemical space
por: Ehlert, Sebastian, et al.
Publicado: (2025)

Replica-Averaging: An algorithm to study mechano-reactive processes for polymers under flow conditions
por: Kania, Sagar, et al.
Publicado: (2022)

TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
por: Nakano, Kousuke, et al.
Publicado: (2023)

A novel magnetic bifunctional hydrochar catalyst derived from palm leaf residue for biodiesel production: kinetic and thermodynamic studies
por: Muhammad Aliyu, et al.
Publicado: (2024)

Antisymmetry rules of response properties in certain chemical spaces
por: Shiraogawa, Takafumi, et al.
Publicado: (2025)

Reactive Chemistry at Unrestricted Coupled Cluster Level: High-throughput Calculations for Training Machine Learning Potentials
por: Allen, Alice E. A., et al.
Publicado: (2025)

Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
por: Barrett, Rhyan, et al.
Publicado: (2023)

Driven similarity renormalization group with a large active space: Applications to oligoacenes, zeaxanthin, and chromium dimer
por: Li, Chenyang, et al.
Publicado: (2025)

High-throughput, high-brightness, ultrashort 90 keV electrons at 40 kHz
por: Amini, K., et al.
Publicado: (2026)

Non-resonant SABRE provides a new and versatile hyperpolarization approach for magnetic resonance
por: Smith, Loren L., et al.
Publicado: (2025)

Determining the chemical composition of diamagnetic mixed solids via measurements of the magnetic susceptibility
por: Zhao, Miao Miao, et al.
Publicado: (2024)

CEMP: a platform unifying high-throughput online calculation, databases and predictive models for clean energy materials
por: Wang, Jifeng, et al.
Publicado: (2025)

Optimization of Ultrasonic‐Assisted Extraction of Phenolics and Terpenoids from Sweet Basil Leaves Using Natural Deep Eutectic Solvents
por: Tan Phat Vo, et al.
Publicado: (2024)

Comparison of feline and human immunodeficiency virus reverse transcriptase enzymes through chemical screening and computational analysis
por: Phanicha Thammajong, et al.
Publicado: (2024)

On the microscopic structure of neat linear alkylamine liquids: an x-ray scattering and computer simulation study
por: Požar, Martina, et al.
Publicado: (2024)

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
por: Zhang, Chaoqun, et al.
Publicado: (2024)

Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
por: Tokita, Alea Miako, et al.
Publicado: (2025)

Orbital optimization of large active spaces via AI-accelerators
por: Legeza, Örs, et al.
Publicado: (2025)

Preparation of Nickel and Cobalt‐Based Micro–Nano Structural Materials and their Applications in Energy Storage and Conversion
por: Ming‐Jun Xiao, et al.
Publicado: (2025)

Universal neural network potentials as descriptors: Towards scalable chemical property prediction using quantum and classical computers
por: Shiota, Tomoya, et al.
Publicado: (2024)

More is different: How chemical complexity influences stability in high entropy oxides
por: Khoroshun, Ksenia, et al.
Publicado: (2025)