Eric Sivonxay
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View article: A foundation model for atomistic materials chemistry
A foundation model for atomistic materials chemistry Open
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. O…
View article: Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs
Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs Open
Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. We report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical propert…
View article: Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs
Inverse Design of Complex Nanoparticle Heterostructures via Deep Learning on Heterogeneous Graphs Open
Applications of deep learning (DL) to design nanomaterials are hampered by a lack of suitable data representations and training data. We report efforts to overcome these limitations and leverage DL to optimize the nonlinear optical propert…
View article: The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity
The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity Open
Non-crystalline materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-dri…
View article: The ab initio amorphous materials database: Empowering machine learning to decode diffusivity
The ab initio amorphous materials database: Empowering machine learning to decode diffusivity Open
Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven ex…
View article: A foundation model for atomistic materials chemistry
A foundation model for atomistic materials chemistry Open
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science. O…
View article: Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes
Tin Metal Improves the Lithiation Kinetics of High-Capacity Silicon Anodes Open
Si-based anodes present a great promise for high energy density lithium-ion batteries. However, its commercialization is largely hindered by a grand challenge of a rapid capacity fade. Here, we demonstrate excellent cycling stability on a …
View article: Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films
Microscopic Theory of Magnetic Disorder-Induced Decoherence in Superconducting Nb Films Open
The performance of superconducting qubits is orders of magnitude below what is expected from theoretical estimates based on the loss tangents of the constituent bulk materials. This has been attributed to the presence of uncontrolled surfa…
View article: Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives
Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives Open
Silicon is widely recognized as the most promising upgrade for graphite anodes due to its much higher capacity, natural abundance, and ability to be directly applied in the slurry‐based, roll‐to‐roll production lines. However, in addition …
View article: Amorphous Niobium Oxide Structures Calculated from First Principles using Density Functional Theory and Molecular Dynamics
Amorphous Niobium Oxide Structures Calculated from First Principles using Density Functional Theory and Molecular Dynamics Open
The dataset contains fifteen different amorphous niobium oxide structures. Nine of the structures have the same stoichiometry as Nb2O5. The other six are defect structures containing 1 or 2 oxygen vacancies, or 1 or 2 interstitial oxygens,…
View article: Amorphous Niobium Oxide Structures Calculated from First Principles using Density Functional Theory and Molecular Dynamics
Amorphous Niobium Oxide Structures Calculated from First Principles using Density Functional Theory and Molecular Dynamics Open
The dataset contains fifteen different amorphous niobium oxide structures. Nine of the structures have the same stoichiometry as Nb2O5. The other six are defect structures containing 1 or 2 oxygen vacancies, or 1 or 2 interstitial oxygens,…
View article: Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework
Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework Open
Surface coatings can effectively suppress cathode degradation and enhance electrochemical performance of lithium-ion batteries. To improve our understanding and rational design of amorphous cathode coating materials, here, we present a fra…
View article: Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework
Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework Open
Cathode surface coatings are widely used industrially as a means to suppress degradation and improve electrochemical performance of lithium-ion batteries. However, developing an optimal coating is challenging, as different coating material…
View article: Intrinsic chemical reactivity of solid-electrolyte interphase components in silicon–lithium alloy anode batteries probed by FTIR spectroscopy
Intrinsic chemical reactivity of solid-electrolyte interphase components in silicon–lithium alloy anode batteries probed by FTIR spectroscopy Open
The chemical reactivity of silicon surface species with LiPF6/carbonate electrolyte are detailed via FTIR spectroscopy and verified by MD/DFPD simulations.
View article: Mechanical Properties and Chemical Reactivity of Li<sub><i>x</i></sub>SiO<sub><i>y</i></sub> Thin Films
Mechanical Properties and Chemical Reactivity of Li<sub><i>x</i></sub>SiO<sub><i>y</i></sub> Thin Films Open
Silicon (Si) is a commonly studied candidate material for next-generation anodes in Li-ion batteries. A native oxide SiO2 on Si is often inevitable. However, it is not clear if this layer has a positive or negative effect on the battery pe…
View article: Synthesis and characterization of 2-hydroxy-pyridine modified Group 4 alkoxides
Synthesis and characterization of 2-hydroxy-pyridine modified Group 4 alkoxides Open
Here, the reaction of Group 4 metal alkoxides ([M(OR)4]) with the potentially bidentate ligand, 2-hydroxy-pyridine (2-HO-(NC5H4) or H-PyO), led to the isolation of a family of compounds. The products isolated from the reaction of [M(OR)4] …
View article: CCDC 1438554: Experimental Crystal Structure Determination
CCDC 1438554: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438560: Experimental Crystal Structure Determination
CCDC 1438560: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438557: Experimental Crystal Structure Determination
CCDC 1438557: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438561: Experimental Crystal Structure Determination
CCDC 1438561: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438559: Experimental Crystal Structure Determination
CCDC 1438559: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438566: Experimental Crystal Structure Determination
CCDC 1438566: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438563: Experimental Crystal Structure Determination
CCDC 1438563: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438565: Experimental Crystal Structure Determination
CCDC 1438565: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438558: Experimental Crystal Structure Determination
CCDC 1438558: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438555: Experimental Crystal Structure Determination
CCDC 1438555: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: CCDC 1438562: Experimental Crystal Structure Determination
CCDC 1438562: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …