Related references
Note: Only part of the references are listed.Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC
Young Choon Park et al.
BULLETIN OF THE KOREAN CHEMICAL SOCIETY (2012)
New polynuclear U(IV)-U(V) complexes from U(IV) mediated uranyl(V) disproportionation
Victor Mougel et al.
CHEMICAL COMMUNICATIONS (2012)
Multireference Nature of Chemistry: The Coupled-Cluster View
Dmitry I. Lyakh et al.
CHEMICAL REVIEWS (2012)
Relativistic Pseudopotentials: Their Development and Scope of Applications
Michael Dolg et al.
CHEMICAL REVIEWS (2012)
Recent advances in computational actinoid chemistry
Dongqi Wang et al.
CHEMICAL SOCIETY REVIEWS (2012)
Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42-
Phuong Diem Dau et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Probing the Nature of Chemical Bonding in Uranyl(VI) Complexes with Quantum Chemical Methods
Valerie Vallet et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2-): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?
Pawel Tecmer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
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
Stefan G. Minasian et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Strongly coupled binuclear uranium-oxo complexes from uranyl oxo rearrangement and reductive silylation
Polly L. Arnold et al.
NATURE CHEMISTRY (2012)
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2012)
Observation and investigation of the uranyl tetrafluoride dianion (UO2F42-) and its solvation complexes with water and acetonitrile
Phuong Diem Dau et al.
CHEMICAL SCIENCE (2012)
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
K. Lopata et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems
K. Kowalski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Computed Vibrational Frequencies of Actinide Oxides AnO0/+/2+ and AnO20/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm)
Attila Kovacs et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Stability and Instability of the Isoelectronic UO22+ and PaO2+ Actinyl Oxo-Cations in Aqueous Solution from Density Functional Theory Based Molecular Dynamics
Riccardo Spezia et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
Pawel Tecmer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
NWChem: scalable parallel computational chemistry
H. J. J. van Dam et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Binuclear Uranium(VI) Complexes with a Pacman Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures
Qing-Jiang Pan et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)(4) [Ng = Ne, Ar] Case
Ivan Infante et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
M. Valiev et al.
COMPUTER PHYSICS COMMUNICATIONS (2010)
Oxo ligand functionalization in the uranyl ion (UO22+)
Skye Fortier et al.
COORDINATION CHEMISTRY REVIEWS (2010)
Molecular Structure and Electrochemical Behavior of Uranyl(VI) Complex with Pentadentate Schiff Base Ligand: Prevention of Uranyl(V) Cation-Cation Interaction by Fully Chelating Equatorial Coordination Sites
Koichiro Takao et al.
INORGANIC CHEMISTRY (2010)
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
Karol Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn-Sham Orbitals and the Amount of Nonlocal Hartree-Fock Exchange in Time-Dependent Density Functional Theory
Jurgen Plotner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule
Kurt R. Glaesemann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds
Samuel O. Odoh et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Synthesis of a Nitrido-Substituted Analogue of the Uranyl Ion, [N=U=O]+
Skye Fortier et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Synthesis, Structure, and Bonding of Stable Complexes of Pentavalent Uranyl
Gregory Nocton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Multireference coupled-cluster Ansatz
Bogumil Jeziorski
MOLECULAR PHYSICS (2010)
Advances in actinide solid-state and coordination chemistry
Peter C. Burns et al.
MRS BULLETIN (2010)
Uranyl oxo activation and functionalization by metal cation coordination
Polly L. Arnold et al.
NATURE CHEMISTRY (2010)
Pentavalent uranyl complexes
Polly L. Arnold et al.
COORDINATION CHEMISTRY REVIEWS (2009)
X-ray Absorption Fine Structures of Uranyl(V) Complexes in a Nonaqueous Solution
Koichiro Takao et al.
INORGANIC CHEMISTRY (2009)
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
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Performance of DFT Methods in the Calculation of Optical Spectra of TCF-Chromophores
Jan Andzelm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states
Andrei Ipatov et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Illustration of a TDDFT spatial overlap diagnostic by basis function exponent scaling
Michael J. G. Peach et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
An ab Initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5-
Fernando Ruiperez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory
Lasse Jensen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory
Niranjan Govind et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Multireference state-specific coupled-cluster methods. State-of-the-art and perspectives
Vladimir V. Ivanov et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
TDDFT diagnostic testing and functional assessment for triazene chromophores
Michael J. G. Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Infrared spectroscopy of dioxouranium(V) complexes with solvent molecules: Effect of reduction
Gary S. Groenewold et al.
CHEMPHYSCHEM (2008)
Excitation energies in density functional theory: An evaluation and a diagnostic test
Michael J. G. Peach et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Examining the performance of DFT methods in uranium chemistry:: Does core size matter for a pseudopotential?
Nathalie Iche-Tarrat et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Infrared spectroscopy of discrete uranyl anion complexes
Gary S. Groenewold et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Theoretical study of the oxygen exchange in uranyl hydroxide. An old riddle solved?
Grigory A. Shamov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Theoretical investigation of the energies and geometries of photoexcited uranyl(VI) ion:: A comparison between wave-function theory and density functional theory
Florent Real et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A Fock space coupled cluster study on the electronic structure of the UO2, UO2+, U4+, and U5+ species
Ivan Infante et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Actinide speciation in the environment
G. R. Choppin
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY (2007)
A theoretical study of the inner-sphere disproportionation reaction mechanism of the pentavalent actinyl ions
Helen Steele et al.
INORGANIC CHEMISTRY (2007)
Accurate evaluation of valence and low-lying rydberg states with standard time-dependent density functional theory
Ilaria Ciofini et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Lanthanides and actinides in ionic liquids
Koen Binnemans
CHEMICAL REVIEWS (2007)
Electronic structure and bonding in actinyl ions and their analogs
Robert G. Denning
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Electronic spectrum of UO22+ and [UO2Cl4]2- calculated with time-dependent density functional theory
Kristine Pierloot et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y-Cd
Kenneth G. Dyall
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Isolation of a tetrameric cation-cation complex of pentavalent uranyl
Fabien Burdet et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Long-range-corrected time-dependent density functional study on electronic spectra of five-membered ring compounds and free-base porphyrin
Seiken Tokura et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2006)
Probing the electronic structure of UO+ with high-resolution photoelectron spectroscopy
Vasiliy Goncharov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Electronic spectra of pure uranyl(V) complexes:: Characteristic absorption bands due to a UVO2+ core in visible and near-infrared regions
K Mizuoka et al.
INORGANIC CHEMISTRY (2005)
New relativistic ANO basis sets for actinide atoms
BO Roos et al.
CHEMICAL PHYSICS LETTERS (2005)
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
M Wloch et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes
A Dreuw et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Segmented contraction scheme for small-core actinide pseudopotential basis sets
XY Cao et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exact decoupling of the Dirac Hamiltonian. I. General theory
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Combined coupled-cluster and many-body perturbation theories
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order
M Reiher et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Calculation of harmonic and anharmonic vibrational wavenumbers for triatomic uranium compounds XUY
C Clavaguéra-Sarrio et al.
CHEMICAL PHYSICS (2004)
Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
O Gritsenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Structural changes of uranyl moiety with reduction from U(VI) to U(V)
K Mizuoka et al.
RADIOCHIMICA ACTA (2004)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
Tensor contraction engine: Abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories
S Hirata
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Electrochemical and spectroelectrochemical studies on UO2(saloph)L (saloph = N,N′-disalicylidene-o-phenylenediaminate, L = dimethyl sulfoxide or N,N-dimethylformamide)
K Mizuoka et al.
INORGANIC CHEMISTRY (2003)
Uniform formation of uranium oxide nanocrystals inside ordered mesoporous hosts and their potential applications as oxidative catalysts
ZT Zhang et al.
CHEMICAL COMMUNICATIONS (2002)
Formulation and implementation of the relativistic Fock-space coupled cluster method for molecules
L Visscher et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Intermediate Hamiltonian Fock-space coupled cluster method in the one-hole one-particle sector: Excitation energies of xenon and radon
A Landau et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Actinyl ions in Cs2UO2Cl4
S Matsika et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Formal analysis of effective core potential methods
KG Dyall
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2001)
Computational study of analogues of the uranyl ion containing the -N=U=N- unit:: Density functional theory calculations on UO22+, UON+, UN2, UO(NPH3)3+, U(NPH3)24+, [UCl4{NPR3}2] (R = H, Me), and [UOCl4{NP(C6H5)3}]-
N Kaltsoyannis
INORGANIC CHEMISTRY (2000)
Intermediate Hamiltonian Fock-space coupled-cluster method: Excitation energies of barium and radium
A Landau et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Infrared spectra of UO2, UO2+, and UO2- in solid neon
MF Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
On the determination of excitation energies using density functional theory
DJ Tozer et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)
Fundamental investigations of separations science for radioactive materials
KL Nash et al.
SOLVENT EXTRACTION AND ION EXCHANGE (2000)
Share Paper
