Considering Density Functional Approaches for Actinide Species: The An66 Molecule Set

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

(2017) Rulin Feng et al.   JOURNAL OF CHEMICAL PHYSICS

Efficacy of Density Functionals and Relativistic Effective Core Potentials for Lanthanide-Containing Species: The Ln54 Molecule Set

(2017) Lucas E. Aebersold et al.   Journal of Chemical Theory and Computation

On the multi-reference nature of plutonium oxides: PuO22+, PuO2, PuO3 and PuO2(OH)2

(2017) Katharina Boguslawski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gauging the Performance of Density Functionals for Lanthanide-Containing Molecules

(2016) Stephanie Grimmel et al.   Journal of Chemical Theory and Computation

Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides

(2015) Attila Kovács et al.   CHEMICAL REVIEWS

Correlation consistent basis sets for actinides. I. The Th and U atoms

(2015) Kirk A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO2 2+) and tetravalent plutonium (Pu4+) ion complexes of tetramethyl diglycolamide (TMDGA)

(2015) S. Pahan et al.   THEORETICAL CHEMISTRY ACCOUNTS

Actinide Lanthanide Separation Process—ALSEP

(2014) Artem V. Gelis et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

The Thermodynamic Properties of thef-Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides

(2014) Rudy J. M. Konings et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

Electronic structure investigation of the evanescent AtO+ion

(2014) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements

(2013) David H. Bross et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A