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CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study

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Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

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Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions

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Visible-light driven heterojunction photocatalysts for water splitting – a critical review

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First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

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Accelerating extinction risk from climate change

(2015) M. C. Urban   SCIENCE

Highly Efficient Photocatalytic H2Evolution from Water using Visible Light and Structure-Controlled Graphitic Carbon Nitride

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A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4

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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

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A nanoporous molybdenum carbide nanowire as an electrocatalyst for hydrogen evolution reaction

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A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4

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The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach

(2013) Simona Irrera et al.   Journal of Physical Chemistry C

Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study

(2013) Saima Haider et al.   Journal of Physical Chemistry C

Importance of dispersion in density functional calculations of cesium chloride and its related halides

(2013) F. Zhang et al.   PHYSICAL REVIEW B

Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study

(2013) Saeedeh S. Tafreshi et al.   SURFACE SCIENCE

Spectra of water dimer from a new ab initio potential with flexible monomers

(2012) Claude Leforestier et al.   JOURNAL OF CHEMICAL PHYSICS

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

Early stages of water/hydroxyl phase generation at transition metal surfaces – synergetic adsorption and O–H bond dissociation assistance

(2012) Carine Michel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides

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Bioinspired molecular co-catalysts bonded to a silicon photocathode for solar hydrogen evolution

(2011) Yidong Hou et al.   NATURE MATERIALS

The Curie temperature and magnetic exchange energy in half-metallic greigite Fe3S4

(2011) Jun Wang et al.   PHYSICA SCRIPTA

Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons

(2010) Somnath C. Roy et al.   ACS Nano

Carbon Dioxide as Chemical Feedstock. Edited by Michele Aresta.

(2010) Laurent Plasseraud   ChemSusChem

Density Functional Theory Study of Water Dissociative Chemisorption on the Fe3O4(111) Surface

(2010) Chenggang Zhou et al.   Journal of Physical Chemistry C

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Opportunities and prospects in the chemical recycling of carbon dioxide to fuels

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Greenhouse-gas emission targets for limiting global warming to 2 °C

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Electronic and magnetic structure ofFe3S4:GGA+Uinvestigation

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Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Fundamental magnetic parameters from pure synthetic greigite (Fe3S4)

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Influence of the static atomic displacement on atomic resolution Z-contrast imaging

(2008) V. Grillo et al.   PHYSICAL REVIEW B