Publications related to Atomic theory

Unified theory of atom-centered representations and message-passing machine-learning schemes

Michele Ceriotti, Guillaume André Jean Fraux, Sergey Pozdnyakov, Jigyasa Nigam

Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on descriptions of atom-cen ...

AIP Publishing2022

Effect of Co-Substitution on Hydrogen Absorption and Desorption Reactions of YMgNi4-Based Alloys

Andreas Züttel, Wen Luo, Heena Yang

YMgNi4-based alloys exhibit reversible hydrogen absorption and desorption reactions at near room temperature. Here, we report that Co-substituted YMgNi4-based alloys exhibited higher hydrogen contents and lower hydrogen absorption and desorption reaction p ...

AMER CHEMICAL SOC2022

Structure analysis of beta dicalcium silicate via scanning transmission electron microscope (STEM)

Franco Alberto Zunino Sommariva, Qiao Wang, Junying Zhao, Chaoqi Shi

Beta-dicalcium silicate (beta-C2S), one of the main phases in Portland cement clinker, offers some promising overviews regarding CO2 and energy savings potential compared to alite. Understanding the crystalline structure and reactive sites on beta-C2S surf ...

ELSEVIER SCI LTD2022

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

David Lyndon Emsley, Pinelopi Moutzouri

We review our recent paper which resolves the long-standing dilemma of the location and nature of the six-fold coordinated aluminum in calcium aluminate silicate hydrate (C-A-S-H) samples. First principles calculations predict that at high Ca:Si and H2O ra ...

SWISS CHEMICAL SOC2021

Multi-scale approach for the prediction of atomic scale properties

Michele Ceriotti, Jigyasa Nigam, Andrea Grisafi

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as chemical bonds. Locality also underlies the tremendous success of machine-learning ...

2021

Metal-Stabilized Boronate Ester Cages

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Erica Giraldi

Molecular cages with arylboronate ester caps at the vertices are described. The cages were obtained by metal-templated polycondensation reactions of a tris(2-formylpyridine oxime) ligand with arylboronic acids. Suited templates are triflate or triflimide s ...

2021

Incompleteness of Atomic Structure Representations

Michele Ceriotti, Sergey Pozdnyakov, Michael John Willatt

Many-body descriptors are widely used to represent atomic environments in the construction of machine-learned interatomic potentials and more broadly for fitting, classification, and embedding tasks on atomic structures. There is a widespread belief in the ...

AMER PHYSICAL SOC2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

Atomic scale symmetry and polar nanoclusters in the paraelectric phase of ferroelectric materials

Dragan Damjanovic, Emad Oveisi, Sina Hashemi Zadeh, Takuya Hoshina

The nature of the "forbidden" local- and long-range polar order in nominally nonpolar paraelectric phases of ferroelectric materials has been an open question since the discovery of ferroelectricity in oxide perovskites (ABO3). A currently considered model ...

2020

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Atomic theory

Unified theory of atom-centered representations and message-passing machine-learning schemes

Effect of Co-Substitution on Hydrogen Absorption and Desorption Reactions of YMgNi4-Based Alloys

Structure analysis of beta dicalcium silicate via scanning transmission electron microscope (STEM)

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

Multi-scale approach for the prediction of atomic scale properties

Metal-Stabilized Boronate Ester Cages

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation

Incompleteness of Atomic Structure Representations

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Atomic scale symmetry and polar nanoclusters in the paraelectric phase of ferroelectric materials

Graph Chatbot

Chat with Graph Search

Unified theory of atom-centered representations and message-passing machine-learning schemes

The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate Determined by NMR

Metal-Stabilized Boronate Ester Cages

Incompleteness of Atomic Structure Representations

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Atomic scale symmetry and polar nanoclusters in the paraelectric phase of ferroelectric materials

Structure analysis of beta dicalcium silicate via scanning transmission electron microscope (STEM)

Multi-scale approach for the prediction of atomic scale properties

Investigating Tetrel-Based Neutral Frustrated Lewis Pairs for Hydrogen Activation