Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom

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

(2015) Kirk A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Composite thermochemistry of gas phase U(VI)-containing molecules

(2014) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium

(2014) Anna Weigand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopy and Structure of the Simplest Actinide Bonds

(2014) Michael C. Heaven et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Covalency in f-element complexes

(2012) Michael L. Neidig et al.   COORDINATION CHEMISTRY REVIEWS

Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl62– (M = Ti, Zr, Hf, U) and UOCl5– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory

(2012) Stefan G. Minasian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

(2012) David Feller et al.   MOLECULAR PHYSICS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Transition energies of Rn- and Fr-like actinide ions by relativistic intermediate Hamiltonian Fock-space coupled-cluster methods

(2011) Ephraim Eliav et al.   CHEMICAL PHYSICS

A new internally contracted multi-reference configuration interaction method

(2011) K. R. Shamasundar et al.   JOURNAL OF CHEMICAL PHYSICS

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

All-Electron Scalar Relativistic Basis Sets for the Actinides

(2011) Dimitrios A. Pantazis et al.   Journal of Chemical Theory and Computation

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

(2010) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride†

(2009) Michael Dolg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS