Generalized Gradient Approximation Made Simple
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October 1996 |
Uranium processing: A review of current methods and technology
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September 2000 |
Electronic spectroscopy and ionization potential of UO2 in the gas phase
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March 2004 |
Probing the electronic structures of low oxidation-state uranium fluoride molecules UF x − ( x = 2−4)
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December 2013 |
Doubly Ionized Thorium: Laser Lifetime Measurements and Transition Probability Determination of Interest in Cosmochronology
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March 2002 |
Ab initio total atomization energies of small molecules — towards the basis set limit
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September 1996 |
Spin-orbit coupling constants from coupled-cluster response theory
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January 2000 |
High resolution photoelectron imaging of UO− and UO2− and the low-lying electronic states and vibrational frequencies of UO and UO2
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December 2014 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Chemistry with ADF
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January 2001 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992 |
The Electronic Spectrum of the UO 2 Molecule
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January 2005 |
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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September 2004 |
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 |
A mean-field spin-orbit method applicable to correlated wavefunctions
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March 1996 |
Accurate Ionization Potentials for UO and UO 2 : A Rigorous Test of Relativistic Quantum Chemistry Calculations
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June 2003 |
On the Electronic Structure of Molecular UO 2 in the Presence of Ar Atoms: Evidence for Direct U−Ar Bonding
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March 2004 |
Spectroscopic and Theoretical Investigations of UF and UF +
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February 2013 |
Infrared spectra of matrix‐isolated uranium oxide species. I. The stretching region
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May 1973 |
Photoelectron spectroscopy of size‐selected transition metal clusters: Fe − n , n =3–24
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June 1995 |
Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride †
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November 2009 |
On the Electronic Structure of the UO 2 Molecule
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November 2001 |
New relativistic ANO basis sets for actinide atoms
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June 2005 |
Multiconfigurational quantum chemical methods for molecular systems containing actinides
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January 2007 |
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 |
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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July 2011 |
Electronic Spectroscopy of UO 2 Isolated in a Solid Ar Matrix
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February 2004 |
Reviews in Computational Chemistry
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book
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July 2001 |
Infrared Spectra of UO 2 , UO 2 + , and UO 2 - in Solid Neon
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June 2000 |
Multireference perturbation theory for large restricted and selected active space reference wave functions
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April 2000 |
Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case
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October 2010 |
The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule
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September 2004 |
Relativistic effects in structural chemistry
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May 1988 |
Spectroscopy of the UO2+ cation and the delayed ionization of UO2
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February 2008 |
Composite thermochemistry of gas phase U(VI)-containing molecules
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December 2014 |
Can density functional methods be used for open-shell actinide molecules? Comparison with multiconfigurational spin-orbit studies
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September 2004 |
A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO−
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February 2016 |
Correlation consistent basis sets for actinides. I. The Th and U atoms
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February 2015 |
Benchmarking Electronic Structure Calculations on the Bare UO 2 2+ Ion: How Different are Single and Multireference Electron Correlation Methods? †
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November 2009 |
Optimized Slater-type basis sets for the elements 1-118
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May 2003 |
Strong electron correlation in UO 2 − : A photoelectron spectroscopy and relativistic quantum chemistry study
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March 2014 |
Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl
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November 2015 |
Reactions of pulsed‐laser evaporated uranium atoms with molecular oxygen: Infrared spectra of UO, UO 2 , UO 3 , UO 2 + , UO 2 2+ , and UO 3 –O 2 in solid argon
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March 1993 |
Towards an order-
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January 1998 |
Relativistic quantum chemistry: the multiconfigurational approach
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January 2004 |
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
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November 2000 |
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
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June 1986 |
Relativistic regular two‐component Hamiltonians
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September 1993 |
Electronic Structure of Cycloheptatrienyl Sandwich Compounds of Actinides: An(η 7 -C 7 H 7 ) 2 (An = Th, Pa, U, Np, Pu, Am)
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September 1997 |
A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species
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September 2007 |
Electronic structure and spectrum of UO22+ and UO2Cl42−
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November 2005 |