In this work we present an ab initio materials design study of several systems covering intermetallic and semiconducting alloys, transparent conductive oxides and molecular solids. We performed Minima Hopping calculations combined with Density Functional Theory that made possible to unveil several stable compounds in the phase diagrams of lithium-aluminium and sodium-gold binary alloys, as well as low-symmetry geometries of CuBO2, significantly lower in energy than the controversial delafossite structure reported as its ground state. We also found that the H3 molecule can be stabilized inside Cl cages at pressures of around 100 GPa. Additionally, we combined high-throughput techniques and global structure prediction methods to find nitride ...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...
We present a general and simple method for obtaining accurate, local density approximation (LDA-) qu...
Dans cette étude, nous avons déterminé les propriétés électroniques de plusieurs types de composés m...
La thèse présente une étude dans le cadre de la conception ab initio de nouveaux matériaux, avec des...
This thesis examines structure-property relationships with a focus on two promising chemical areas ...
In this thesis we use high-throughput techniques and global structure prediction algorithms to predi...
Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural pro...
In this thesis we use global structural prediction methods (Particle Swarm Optimization and Minima H...
We employed ab initio global structural prediction algorithms to obtain the ground-state structure o...
The development of powerful computer algorithms that are specialized at exploring the energy landsca...
There are two primary ways that atomic level modeling data is used: materials prediction and underst...
Under extreme conditions such as temperature and pressure, the chemical bonding, electronic structur...
We use <i>ab initio</i> global structural prediction, and specifically the minima hopping method com...
With increasing global renewable energy demands, there is a need for new materials with improved per...
The known crystal structures of solids often correspond to the most thermodynamically stable arrange...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...
We present a general and simple method for obtaining accurate, local density approximation (LDA-) qu...
Dans cette étude, nous avons déterminé les propriétés électroniques de plusieurs types de composés m...
La thèse présente une étude dans le cadre de la conception ab initio de nouveaux matériaux, avec des...
This thesis examines structure-property relationships with a focus on two promising chemical areas ...
In this thesis we use high-throughput techniques and global structure prediction algorithms to predi...
Intermetallic compounds made of alkali metals and gold have intriguing electronic and structural pro...
In this thesis we use global structural prediction methods (Particle Swarm Optimization and Minima H...
We employed ab initio global structural prediction algorithms to obtain the ground-state structure o...
The development of powerful computer algorithms that are specialized at exploring the energy landsca...
There are two primary ways that atomic level modeling data is used: materials prediction and underst...
Under extreme conditions such as temperature and pressure, the chemical bonding, electronic structur...
We use <i>ab initio</i> global structural prediction, and specifically the minima hopping method com...
With increasing global renewable energy demands, there is a need for new materials with improved per...
The known crystal structures of solids often correspond to the most thermodynamically stable arrange...
Electronic structure theory enables fundamental understanding of material properties. Using first-pr...
We present a general and simple method for obtaining accurate, local density approximation (LDA-) qu...
Dans cette étude, nous avons déterminé les propriétés électroniques de plusieurs types de composés m...