New spectroscopic data on high-lying excited levels of atomic uranium
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January 1982 |
Probing actinide electronic structure using fluorescence and multi-photon ionization spectroscopy
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January 2006 |
Spectroscopy and Structure of the Simplest Actinide Bonds
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October 2014 |
Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl 6 2– (M = Ti, Zr, Hf, U) and UOCl 5 – Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
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March 2012 |
Covalency in f-element complexes
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January 2013 |
Theoretical prediction of the second to fourth actinide ionization potentials
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April 2003 |
Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
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March 2014 |
All-Electron Scalar Relativistic Basis Sets for the Actinides
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February 2011 |
Ab initio pseudopotential and density-functional all-electron study of ionization and excitation energies of actinide atoms
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August 1998 |
Relativistic coupled-cluster method: Intrashell excitations in the shells of and
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January 1995 |
A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species
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September 2007 |
Correlation consistent basis sets for actinides. I. The Th and U atoms
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February 2015 |
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies
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April 2012 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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January 2012 |
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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November 2008 |
Quantum electrodynamical corrections to the fine structure of helium
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January 1974 |
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
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January 2004 |
A second order multiconfiguration SCF procedure with optimum convergence
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June 1985 |
An efficient second-order MC SCF method for long configuration expansions
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April 1985 |
An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
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April 1988 |
Configuration interaction calculations on the nitrogen molecule
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January 1974 |
A new internally contracted multi-reference configuration interaction method
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August 2011 |
Multireference perturbation theory for large restricted and selected active space reference wave functions
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April 2000 |
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
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December 2005 |
Composite thermochemistry of gas phase U(VI)-containing molecules
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December 2014 |
Ab initio total atomization energies of small molecules — towards the basis set limit
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September 1996 |
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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July 2011 |
Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
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March 2003 |
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
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February 1994 |
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr
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October 2006 |
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
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August 2003 |
The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
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March 2006 |
Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH
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January 2010 |
The initial implementation and applications of a general active space coupled cluster method
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November 2000 |
Transition energies of Rn- and Fr-like actinide ions by relativistic intermediate Hamiltonian Fock-space coupled-cluster methods
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January 2012 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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January 1992 |
The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
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January 1988 |
A fifth-order perturbation comparison of electron correlation theories
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May 1989 |
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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June 1993 |
The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
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January 1991 |
Coupled cluster theory for high spin, open shell reference wave functions
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October 1993 |
Is the Lamb shift chemically significant?
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November 2001 |
Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride †
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November 2009 |
Systematic calculation of total atomic energies of ground state configurations
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March 2004 |