Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

Why Pt Survives but Pd Suffers From SOx Poisoning?

(2015) Hom N. Sharma et al.   Journal of Physical Chemistry Letters

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

(2015) Eva Zurek et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Predicting polymeric crystal structures by evolutionary algorithms

(2014) Qiang Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Pathways towards ferroelectricity in hafnia

(2014) Tran Doan Huan et al.   PHYSICAL REVIEW B

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions

(2014) Xiang-Feng Zhou et al.   PHYSICAL REVIEW LETTERS

Rational design of all organic polymer dielectrics

(2014) Vinit Sharma et al.   Nature Communications

The Close Relationships between the Crystal Structures of MO and MSO4(M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4

(2013) Mariana Derzsi et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Evolutionary method for predicting surface reconstructions with variable stoichiometry

(2013) Qiang Zhu et al.   PHYSICAL REVIEW B

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Redetermination of crystal structure of Ag(ii)SO4and its high-pressure behavior up to 30 GPa

(2012) Mariana Derzsi et al.   CRYSTENGCOMM

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

(2012) Ivano E. Castelli et al.   Energy & Environmental Science

How Evolutionary Crystal Structure Prediction Works—and Why

(2011) Artem R. Oganov et al.   ACCOUNTS OF CHEMICAL RESEARCH

Diesel Oxidation Catalysts

(2011) April Russell et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

AgIISO4: A Genuine Sulfate of Divalent Silver with Anomalously Strong One-Dimensional Antiferromagnetic Interactions

(2010) Przemysław J. Malinowski et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-Principles Prediction of Thermodynamically Reversible Hydrogen Storage Reactions in the Li-Mg-Ca-B-H System

(2008) V. Ozolins et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS