Water confined between sheets of mackinawite FeS minerals

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Iron-Sulfide-Bearing Chimneys as Potential Catalytic Energy Traps at Life's Emergence

(2011) Randall E. Mielke et al.   ASTROBIOLOGY

Re-examining the properties of the aqueous vapor–liquid interface using dispersion corrected density functional theory

(2011) Marcel D. Baer et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The effect of dispersion corrections on the melting temperature of liquid water

(2011) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides

(2011) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Magnetic ordering in tetragonal FeS: Evidence for strong itinerant spin fluctuations

(2011) Kideok D. Kwon et al.   PHYSICAL REVIEW B

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Peptide Bond Formation and Peptide Hydrolysis

(2009) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

(2008) A. J. Devey et al.   Journal of Physical Chemistry C

High-temperature FeS–FeS2 solid-state transitions: Reactions of solid mackinawite with gaseous H2S

(2008) Y. Li et al.   JOURNAL OF SOLID STATE CHEMISTRY

Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media

(2008) Eduard Schreiner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Amino Acid Activation

(2008) Nisanth N. Nair et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional study of FeS, FeSe, and FeTe: Electronic structure, magnetism, phonons, and superconductivity

(2008) Alaska Subedi et al.   PHYSICAL REVIEW B