Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)

(2014) A. Morales-García et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic Raman study of sulphate precipitation sequence in Rio Tinto mining district (SW Spain)

(2013) Fernando Rull et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Phase Stability and Thermoelectric Properties of the Mineral FeS2: An Ab Initio Study

(2013) Vijay Kumar Gudelli et al.   Journal of Physical Chemistry C

Atomic properties and chemical bonding in the pyrite and marcasite polymorphs of FeS2: a combined experimental and theoretical electron density study

(2013) Mette S. Schmøkel et al.   Chemical Science

STOICHIOMETRIC ARSENOPYRITE, FeAsS, FROM LA ROCHE-BALUE QUARRY, LOIRE-ATLANTIQUE, FRANCE: CRYSTAL STRUCTURE AND MOSSBAUER STUDY

(2012) L. Bindi et al.   CANADIAN MINERALOGIST

Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface

(2012) Guilherme Ferreira de Lima et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reconstruction of the Chalcopyrite Surfaces—A DFT Study

(2012) Cláudio de Oliveira et al.   Journal of Physical Chemistry C

Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation

(2012) Patrick H.-L. Sit et al.   Journal of Physical Chemistry Letters

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Water Adsorption on the Reconstructed (001) Chalcopyrite Surfaces

(2011) Guilherme Ferreira de Lima et al.   Journal of Physical Chemistry C

Investigation of the electronic and geometric structures of the (110) surfaces of arsenopyrite (FeAsS) and enargite (Cu3AsS4)

(2011) C. L. Corkhill et al.   MINERALOGICAL MAGAZINE

Disulphide and metal sulphide formation on the reconstructed (001) surface of chalcopyrite: A DFT study

(2010) Cláudio de Oliveira et al.   APPLIED SURFACE SCIENCE

High-throughput electronic band structure calculations: Challenges and tools

(2010) Wahyu Setyawan et al.   COMPUTATIONAL MATERIALS SCIENCE

X-ray diffraction study of arsenopyrite at high pressure

(2010) D. W. Fan et al.   PHYSICS AND CHEMISTRY OF MINERALS

Arsenopyrite oxidation – A review

(2009) C.L. Corkhill et al.   APPLIED GEOCHEMISTRY

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Critic: a new program for the topological analysis of solid-state electron densities

(2008) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

The oxidative dissolution of arsenopyrite (FeAsS) and enargite (Cu3AsS4) by Leptospirillum ferrooxidans

(2008) C.L. Corkhill et al.   GEOCHIMICA ET COSMOCHIMICA ACTA

Geochemical processes controlling fate and transport of arsenic in acid mine drainage (AMD) and natural systems

(2008) Hefa Cheng et al.   JOURNAL OF HAZARDOUS MATERIALS