Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides

Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures

(2010) Qing-Jiang Pan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Gas-Phase Reactions of Uranate Ions, UO2−, UO3−, UO4−, and UO4H−, with Methanol: a Convergence of Experiment and Theory

(2010) Maria del Carmen Michelini et al.   INORGANIC CHEMISTRY

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

The electronic structure of the triiodide ion from relativistic correlated calculations: A comparison of different methodologies

(2010) André Severo Pereira Gomes et al.   JOURNAL OF CHEMICAL PHYSICS

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Assessment of Functionals for TD-DFT Calculations of Singlet−Triplet Transitions

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

(2010) Ulf Ekström et al.   Journal of Chemical Theory and Computation

Synthesis of a Nitrido-Substituted Analogue of the Uranyl Ion, [N═U═O]+

(2010) Skye Fortier et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Actinide Molecular Science

(2009) Georg Schreckenbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Oxo ligand functionalization in the uranyl ion (UO22+)

(2009) Skye Fortier et al.   COORDINATION CHEMISTRY REVIEWS

Uranium(VI) Bis(imido) Chalcogenate Complexes: Synthesis and Density Functional Theory Analysis

(2009) Liam P. Spencer et al.   INORGANIC CHEMISTRY

Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization

(2009) Radovan Bast et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f[sup 0] actinide species

(2009) Emmanuel Fromager et al.   JOURNAL OF CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules

(2009) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

An ab Initio Theoretical Study of the Electronic Structure of UO2+and [UO2(CO3)3]5−

(2009) Fernando Ruipérez et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmarking Electronic Structure Calculations on the Bare UO22+Ion: How Different are Single and Multireference Electron Correlation Methods?†

(2009) Florent Réal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives

(2009) Vladimir V. Ivanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP)

(2008) Jong-Won Song et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

(2008) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical study of the excited states of AmO2n+, n=1,2,3

(2008) François-Paul Notter et al.   JOURNAL OF CHEMICAL PHYSICS

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

(2008) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Examining the Performance of DFT Methods in Uranium Chemistry: Does Core Size Matter for a Pseudopotential?

(2008) Nathalie Iché-Tarrat et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2

(2008) Giovanni La Macchia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened hybrid density functionals for solid-state chemistry and physics

(2008) Benjamin G. Janesko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

Infrared Spectroscopy of Discrete Uranyl Anion Complexes

(2007) Gary S. Groenewold et al.   JOURNAL OF PHYSICAL CHEMISTRY A