Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory

Energies and Spin States of FeS0/−, FeS20/−, Fe2S20/−, Fe3S40/−, and Fe4S40/−Clusters

(2013) Yan-Ni Li et al.   CHEMPHYSCHEM

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2013) A. Roldan et al.   JOURNAL OF CHEMICAL PHYSICS

A Super-Reduced Diferrous [2Fe–2S] Cluster

(2013) Antonia Albers et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water

(2013) Saima Haider et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals

(2012) D. Bovi et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical investigation on geometry and electronic structure of small FemSn nanoclusters (1⩽m,n⩽4)

(2012) Mehdi D. Esrafili et al.   Computational and Theoretical Chemistry

Density Functional Theory Calculations on the Fe2S2(Arg)(SCys)(SSCys)2Cluster in HydE: Unique Electronic Structure and Redox Properties

(2010) Abhishek Dey   INORGANIC CHEMISTRY

Magnetostructural Dynamics from Hubbard-UCorrected Spin-Projection: [2Fe−2S] Complex in Ferredoxin

(2010) Nisanth N. Nair et al.   Journal of Chemical Theory and Computation

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

(2010) Dian Jiao et al.   Journal of Chemical Theory and Computation

Electronic, magnetic and structural properties of neutral, cationic and anionic Fe2S2, Fe3S4and Fe4S4clusters

(2010) S Tazibt et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Density functional theory study of the high- and low-temperature phases of cubic iron sulfide

(2010) A. Devey et al.   PHYSICAL REVIEW B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic and magnetic structure ofFe3S4:GGA+Uinvestigation

(2009) A. J. Devey et al.   PHYSICAL REVIEW B

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

(2008) Nisanth N. Nair et al.   Journal of Chemical Theory and Computation