Lista de obras -

A fingerprint based metric for measuring similarities of crystalline structures ⬇️

artículo científico publicado en 2016

Achieving zT > 1 in Inexpensive Zintl Phase Ca9 Zn4+ x Sb9 by Phase Boundary Mapping

Adsorption of small NaCl clusters on surfaces of silicon nanostructures

artículo científico publicado en 2009

Boron aggregation in the ground states of boron-carbon fullerenes

scholarly article by Stephan Mohr et al published 10 January 2014 in Physical Review B

Carbon structures and defect planes in diamond at high pressure

scholarly article in Physical Review B, vol. 88 no. 1, July 2013

Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

artículo científico publicado en 2014

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface.

artículo científico publicado en 2013

Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study

artículo científico publicado en 2017

Crystal Structure of Cold Compressed Graphite

scientific article published in Physical Review Letters

Crystal structure prediction using the minima hopping method ⬇️

artículo científico publicado el 14 de diciembre de 2010

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis

scholarly article by Samantha M. Clarke et al published 26 September 2016 in Angewandte Chemie

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis.

artículo científico publicado en 2016

Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression

Energetic and vibrational analysis of hydrogenated siliconmvacancies above saturation

article

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

artículo científico publicado en 2011

Exploring the High-Pressure Materials Genome

artículo científico publicado en 2018

First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry.

artículo científico publicado en 2018

First-principles predicted low-energy structures of NaSc(BH4)4

High-Pressure Structures of Disilane and Their Superconducting Properties

artículo científico publicado en 2012

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

artículo científico publicado en 2014

Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions

scientific article published on 14 November 2019

Low-Energy Polymeric Phases of Alanates

artículo científico publicado en 2013

Low-density silicon allotropes for photovoltaic applications ⬇️

scholarly article in Physical Review B, vol. 92 no. 1, July 2015

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

scholarly article by Silvana Botti et al published 27 September 2012 in Physical Review B

Materials Design On-the-Fly

artículo científico publicado en 2015

Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways ⬇️

scientific article published on 01 June 2014

Novel Structural Motifs in Low Energy Phases ofLiAlH4

artículo científico publicado en 2012

Novel phases of lithium-aluminum binaries from first-principles structural search.

artículo científico publicado en 2015

Optical Identification of Materials Transformations in Oxide Thin Films

artículo científico publicado en 2020

Optimized symmetry functions for machine-learning interatomic potentials of multicomponent systems

artículo científico publicado en 2018

Prediction of a novel monoclinic carbon allotrope

Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

artículo científico publicado en 2016

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

scholarly article in Physical Review B, vol. 85 no. 15, April 2012

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search

Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure ⬇️

scholarly article by José A. Flores-Livas et al published 26 January 2016 in Physical Review B

The 2021 room-temperature superconductivity roadmap

artículo científico publicado en 2022

The crystal structure of p-type transparent conductive oxide CuBO2

Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures

artículo científico publicado en 2013

Ultralow Thermal Conductivity in Full Heusler Semiconductors ⬇️

artículo científico publicado en 2016

Lista de obras de

A fingerprint based metric for measuring similarities of crystalline structures ⬇️

Achieving zT > 1 in Inexpensive Zintl Phase Ca9 Zn4+ x Sb9 by Phase Boundary Mapping

Adsorption of small NaCl clusters on surfaces of silicon nanostructures

Boron aggregation in the ground states of boron-carbon fullerenes

Carbon structures and defect planes in diamond at high pressure

Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”

Conducting boron sheets formed by the reconstruction of the α-boron (111) surface.

Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study

Crystal Structure of Cold Compressed Graphite

Crystal structure prediction using the minima hopping method ⬇️

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis.

Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression

Energetic and vibrational analysis of hydrogenated siliconmvacancies above saturation

Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon

Exploring the High-Pressure Materials Genome

First-Principles Study of Lithium Cobalt Spinel Oxides: Correlating Structure and Electrochemistry.

First-principles predicted low-energy structures of NaSc(BH4)4

High-Pressure Structures of Disilane and Their Superconducting Properties

Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

Low-Energy Phases of Bi Monolayer Predicted by Structure Search in Two Dimensions

Low-Energy Polymeric Phases of Alanates

Low-density silicon allotropes for photovoltaic applications ⬇️

Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications

Materials Design On-the-Fly

Minima hopping guided path search: an efficient method for finding complex chemical reaction pathways ⬇️

Novel Structural Motifs in Low Energy Phases ofLiAlH4

Novel phases of lithium-aluminum binaries from first-principles structural search.

Optical Identification of Materials Transformations in Oxide Thin Films

Optimized symmetry functions for machine-learning interatomic potentials of multicomponent systems

Prediction of a novel monoclinic carbon allotrope

Prediction of superconducting iron-bismuth intermetallic compounds at high pressure

Raman activity ofsp3carbon allotropes under pressure: A density functional theory study

Sodium–gold binaries: novel structures for ionic compounds from an ab initio structural search

Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure ⬇️

The 2021 room-temperature superconductivity roadmap

The crystal structure of p-type transparent conductive oxide CuBO2

Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures

Ultralow Thermal Conductivity in Full Heusler Semiconductors ⬇️

ZnSb Polymorphs with Improved Thermoelectric Properties