Inorganic Ferrocene Analogue [Fe(P4)2]2–
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March 2022 |
Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method
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July 2012 |
Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron Dirac Hamiltonian
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August 2011 |
Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses
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January 2010 |
Dirac‐exact relativistic methods: the normalized elimination of the small component method
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February 2014 |
Charge, bond order and valence in the AB initio SCF theory
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May 1983 |
The wide synthetic versatility of five membered rings containing phosphorus
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June 2000 |
Analytic Energy Gradients and Hessians of Exact Two-Component Relativistic Methods: Efficient Implementation and Extensive Applications
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January 2020 |
The Crucial Role of the f Electrons in the Bent or Linear Configuration of Uranium Cyanido Metallocenes
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March 2007 |
Analytical energy gradient for the two-component normalized elimination of the small component method
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June 2015 |
Infrared Spectrum and Bonding in Uranium Methylidene Dihydride, CH 2 UH 2
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June 2007 |
A Critical Evaluation of Vibrational Stark Effect (VSE) Probes with the Local Vibrational Mode Theory
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April 2020 |
Bond orders and valences from ab initio wave functions
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March 1986 |
Organometallic neptunium(III) complexes
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May 2016 |
Spin-orbit coupling calculations with the two-component normalized elimination of the small component method
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July 2013 |
Synthesis and Characterization of a Uranium(II) Monoarene Complex Supported by δ Backbonding
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May 2014 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Synthesis of Phospholyltetrahydroboratouranium Complexes. Crystal Structure of[(η5-C4Me4P)2U(BH4)2]
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December 1990 |
Some Mathematical Methods for the Study of Molecular Vibrations
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January 1941 |
Basis Set Exchange: A Community Database for Computational Sciences
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March 2007 |
The Local Vibrational Mode Theory and Its Place in the Vibrational Spectroscopy Arena
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November 2022 |
All-Electron Scalar Relativistic Basis Sets for the Actinides
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February 2011 |
Identification of Oxidation State +1 in a Molecular Uranium Complex
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September 2022 |
A Uranium(II) Arene Complex That Acts as a Uranium(I) Synthon
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November 2021 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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January 1993 |
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community
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October 2019 |
The Electronic Influence of Ring Substituents and Ansa Bridges in Zirconocene Complexes as Probed by Infrared Spectroscopic, Electrochemical, and Computational Studies
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August 2002 |
Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(C 5 H 4 SiMe 3 ) 3 U]
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August 2013 |
Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method
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October 2018 |
Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method
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August 2012 |
Analytic second derivatives for the spin-free exact two-component theory
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December 2011 |
Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method
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April 2017 |
Phospholyluranium complexes
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January 1992 |
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule”
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September 2007 |
Steric Effects in the Reductive Coupling of CO by Mixed-Sandwich Uranium(III) Complexes
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December 2012 |
Generalization of the Badger Rule Based on the Use of Adiabatic Vibrational Modes
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January 2010 |
Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory
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May 2020 |
All-electron Gaussian basis sets of double zeta quality for the actinides
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December 2016 |
Effective Core Potentials for DFT Calculations
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November 1995 |
Bending of “Uranocene” ((η 8 -C 8 H 8 ) 2 U): Synthesis and Crystal Structure of the Cyanido Complex [(η 8 -C 8 H 8 ) 2 U(CN)][NEt 4 ]
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April 2008 |
Sterically encumbered mixed sandwich compounds of uranium(III): Synthesis and reactivity with small molecules
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February 2018 |
An Unprecedented Type of Linear Metallocene with an f-Element
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February 2006 |
The chemistry of phospha- and polyphosphacyclopentadienide anions
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December 1994 |
Atoms in molecules
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January 1985 |
Description of chemical reactions in terms of the properties of the electron density
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March 1992 |
Coordination chemistry of elemental phosphorus
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August 2021 |
C 2 in a Box: Determining Its Intrinsic Bond Strength for the X 1 Σ g + Ground State
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January 2016 |
Distribution of atomic s character in molecules and its chemical implications
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December 1960 |
Theoretical Study of Divalent Bis(Pentaisopropylcyclopentadienyl) Actinocenes
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November 2019 |
Agostic Interaction in the Methylidene Metal Dihydride Complexes H 2 MCH 2 (M = Y, Zr, Nb, Mo, Ru, Th, or U)
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July 2007 |
Theoretical design and exploration of low-valent uranium metallocenes via manipulating cyclopentadienyl substituent
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January 2021 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
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March 1999 |
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
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February 1994 |
Bis(cyclooctatetraenyl)uranium (uranocene). A new class of sandwich complexes that utilize atomic f orbitals
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December 1968 |
Correlation consistent basis sets for actinides. I. The Th and U atoms
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February 2015 |
Phospholyl (phosphacyclopentadienyl) and arsolyl (arsacyclopentadienyl) complexes of ytterbium(II) and samarium(II). Synthetic, structural and multinuclear (31P and 171Yb) NMR studies
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January 1993 |
Calculation of response properties with the normalized elimination of the small component method
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November 2013 |
From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism
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September 2010 |
Synthesis, crystal structure and some derivatives of the chlorotris(tetramethylphospholyl)uranium
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January 1992 |
A new way of analyzing vibrational spectra. I. Derivation of adiabatic internal modes
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January 1998 |
Bond order and valence indices: A personal account
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January 2006 |
Extraordinary Mechanism of the Diels–Alder Reaction: Investigation of Stereochemistry, Charge Transfer, Charge Polarization, and Biradicaloid Formation
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February 2016 |
Chemical Bonds without Bonding Electron Density ? Does the Difference Electron-Density Analysis Suffice for a Description of the Chemical Bond?
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August 1984 |
Synthesis of Trimethyltriazacyclohexane (Me3tach) Sandwich Complexes of Uranium, Neptunium, and Plutonium Triiodides: (Me3tach)2AnI3
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December 2022 |
A new application of the tetramethylphospholyl (η5-C4Me4P)π-ligand. Synthesis of η5-tetramethylphospholyl complexes of yttrium and lutetium
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January 1989 |
Metal–ring interactions in actinide sandwich compounds: A combined normalized elimination of the small component and local vibrational mode study
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May 2020 |
Weaker Bonds with Shorter Bond Lengths
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January 2012 |
Transition-Metal-Stabilized Heavy Tetraphospholide Anions
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October 2022 |
Uranium: The Nuclear Fuel Cycle and Beyond
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April 2022 |
Isolation of a Perfectly Linear Uranium(II) Metallocene
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February 2020 |