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On the paucity of molecular actinide complexes with unsupported metal-metal bonds:: A comparative investigation of the electronic structure and metal-metal bonding in U2X6 (X = Cl, F, OH, NH2, CH3) complexes and d-block analogues
German Cavigliasso et al.
INORGANIC CHEMISTRY (2006)
Douglas-Kroll-Hess Theory: a relativistic electrons-only theory for chemistry
Markus Reiher
THEORETICAL CHEMISTRY ACCOUNTS (2006)
A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2- complex ion
Ivan Infante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Quantum chemical calculations of reduction potentials of AnO22+/AnO2+ (An = U, Np, Pu, Am) and Fe3+/Fe2+ couples
Satoru Tsushima et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system
Ulf Wahlgren et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Predicting the energy of the water exchange reaction and free energy of solvation for the uranyl ion in aqueous solution
Keith E. Gutowski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Speciation of the curium(III) ion in aqueous solution: A combined study by quantum chemistry and molecular dynamics simulation
Tianxiao Yang et al.
INORGANIC CHEMISTRY (2006)
Quasirelativistic theory I. Theory in terms of a quasi-relativistic operator
Werner Kutzelnigg et al.
MOLECULAR PHYSICS (2006)
Effect of hydration on coordination properties of uranyl(VI) complexes.: A first-principles molecular dynamics study
Michael Buehl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Solution coordination chemistry of actinides: Thermodynamics, structure and reaction mechanisms
Zoltan Szabo et al.
COORDINATION CHEMISTRY REVIEWS (2006)
Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems
Xiaoyan Cao et al.
COORDINATION CHEMISTRY REVIEWS (2006)
Actinide chemistry in solution, quantum chemical methods and models
V Vallet et al.
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Resolution of identity Dirac-Kohn-Sham method using the large component only:: Calculations of g-tensor and hyperfine tensor
S Komorovsky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spectroscopy of the ground and low-lying excited states of ThO+ -: art. no. 064312
V Goncharov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The heat of formation of gaseous PuO22+ from relativistic density functional calculations
Lyudmila V. Moskaleva et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Metal-metal bonding in molecular actinide compounds: electronic structure of [M2X8](2-) (M = U, Np, Pu; X = Cl, Br, I) complexes and comparison with d-block analogues
German Cavigliasso et al.
DALTON TRANSACTIONS (2006)
The heat of formation of the uranyl dication: Theoretical evaluation based on relativistic density functional calculations
LV Moskaleva et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
A molecular actinide-tellurium bond and comparison of bonding in [M-III{N(TePiPr2)2}3] (M = U, La)
AJ Gaunt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
Quasirelativistic theory equivalent to fully relativistic theory
W Kutzelnigg et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First structural characterization of a protactinium(V) single oxo bond in aqueous media
C Le Naour et al.
INORGANIC CHEMISTRY (2005)
Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method
GA Shamov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Scalable molecular dynamics with NAMD
JC Phillips et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
The GROMOS software for biomolecular simulation:: GROMOS05
M Christen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
The Amber biomolecular simulation programs
DA Case et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
The coordination of uranyl in water:: A combined quantum chemical and molecular simulation study
D Hagberg et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Lanthanide(III)/actinide(III) differentiation in mixed cyclopentadienyl/dithiolene compounds from X-ray diffraction and density functional theory analysis
M Roger et al.
ORGANOMETALLICS (2005)
Coordination environment of aqueous uranyl(VI) ion
M Bühl et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Nucleus-independent chemical shifts (NICS) as an aromaticity criterion
ZF Chen et al.
CHEMICAL REVIEWS (2005)
Linear HThThH:: A candidate for a Th-Th triple bond
M Straka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
Determination of the ionization energy of NpO2 and comparative ionization energies of actinide oxides
JK Gibson et al.
JOURNAL OF NUCLEAR MATERIALS (2005)
Extraction of actinide(III, IV, V, VI) ions and TcO4- by N,N,N′,N′-tetraisobutyl-3-oxa-glutaramide
GX Tian et al.
SOLVENT EXTRACTION AND ION EXCHANGE (2005)
Correlation effects in electronic structure of actinide monochalcogenides
LV Pourovskii et al.
PHYSICAL REVIEW B (2005)
Determination of actinide speciation in solution using high-energy X-ray scattering
L Soderholm et al.
ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2005)
Phase-space overlap measures. II. Design and implementation of staging methods for free-energy calculations
D Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Infrared spectrum and structure of CH2=ThH2
L Andrews et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Phase-space overlap measures. I. Fail-safe bias detection in free energies calculated by molecular simulation
D Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Bioreduction of uranium: Environmental implications of a pentavalent intermediate
JC Renshaw et al.
ENVIRONMENTAL SCIENCE & TECHNOLOGY (2005)
Time-dependent four-component relativistic density-functional theory for excitation energies. II. The exchange-correlation kernel
J Gao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Theoretical study of PbO and the PbO anion
M Ilias et al.
CHEMICAL PHYSICS LETTERS (2005)
Calculation of electric-field gradients based on higher-order generalized Douglas-Kroll transformations
F Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The calculation of excitation energies based on the relativistic two-component zeroth-order regular approximation and time-dependent density-functional with full use of symmetry
F Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ab initio quantum chemistry:: Methodology and applications
RA Friesner
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Conceptual and numerical model of uranium(VI) reductive immobilization in fractured subsurface sediments
EE Roden et al.
CHEMOSPHERE (2005)
Oxidation studies of dipositive actinide ions, An2+ (An = Th, U, Np, Pu, Am) in the gas phase:: Synthesis and characterization of the isolated uranyl, neptunyl, and plutonyl ions UO22+(g), NpO22+(g), and PuO22+(g)
JK Gibson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Understanding structure and bonding in early actinide 6d05f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analogues
M Straka et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)
PRIRODA-04: a quantum-chemical program suite. New possibilities in the study of molecular systems with the application of parallel computing
DN Laikov et al.
RUSSIAN CHEMICAL BULLETIN (2005)
Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond
L Gagliardi et al.
NATURE (2005)
Hydration of Cm3+ in aqueous solution from 20 to 200°C.: A time-resolved laser fluorescence spectroscopy study
P Lindqvist-Reis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
The removal of uranium from mining waste water using algal/microbial biomass
M Kalin et al.
JOURNAL OF ENVIRONMENTAL RADIOACTIVITY (2005)
Nitrides as a nuclear fuel option
M Streit et al.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY (2005)
Optical absorption and structure of a highly symmetrical neptunium(V) diamide complex
GX Tian et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
Assessment and validation of a screened Coulomb hybrid density functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Experimental coordination environment of uranyl(VI) in aqueous solution
J Neuefeind et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Oxidation of plutonium dioxide
PA Korzhavyi et al.
NATURE MATERIALS (2004)
Hydrothermal synthesis, structure, and magnetic properties of the mixed-valent Np(IV)/Np(V) selenite Np(NPO2)2(SeO3)3
PM Almond et al.
INORGANIC CHEMISTRY (2004)
Electron transfer in uranyl(VI)-uranyl(V) complexes in solution
T Privalov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?
AE Clark et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
The mechanism of water exchange in AmO2(H2O)52+ and in the isoelectronic UO2(H2O)5+ and NpO2(H2O)52+ complexes as studied by quantum chemical methods
V Vallet et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Electronic structure of actinide antimonides and tellurides from photoelectron spectroscopy
T Durakiewicz et al.
PHYSICAL REVIEW B (2004)
Molecular force field for ionic liquids composed of triflate or bistriflylimide anions
JNC Lopes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Learn on the fly:: A hybrid classical and quantum-mechanical molecular dynamics simulation -: art. no. 175503
G Csányi et al.
PHYSICAL REVIEW LETTERS (2004)
Time-dependent four-component relativistic density functional theory for excitation energies
J Gao et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Synthesis and catalytic characteristics of novel constrained-geometry organoactinide catalysts. The first example of actinide-mediated intramolecular hydroamination
BD Stubbert et al.
ORGANOMETALLICS (2003)
Ab initio studies of Np and Pu complexes and reactions in the gas phase: Structures and thermodynamics
B Schimmelpfennig et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
FTICR-MS study of the gas-phase thermochemistry of americium oxides
M Santos et al.
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2003)
First-principles calculations of PuO2±x
L Petit et al.
SCIENCE (2003)
Accurate ionization potentials for UO and UO2:: A rigorous test of relativistic quantum chemistry calculations
JD Han et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First observation of atomic levels for the element fermium (Z=100) -: art. no. 163002
M Sewtz et al.
PHYSICAL REVIEW LETTERS (2003)
Uranium tris-aryloxide derivatives supported by triazacyclononane: Engendering a reactive uranium(III) center with a single pocket for reactivity
I Castro-Rodriguez et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Recent developments in computational actinide chemistry
N Kaltsoyannis
CHEMICAL SOCIETY REVIEWS (2003)
Gas-phase oxidation reactions of neptunium and plutonium ions investigated via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
M Santos et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
A systematic sequence of relativistic approximations
KG Dyall
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Structural and density functional studies of uranium(III) and lanthanum(III) complexes with a neutral tripodal N-donor ligand suggesting the presence of a U-N back-bonding interaction
M Mazzanti et al.
INORGANIC CHEMISTRY (2002)
A force field for liquid state simulations on room temperature molten salts:: 1-ethyl-3-methylimidazolium tetrachloroaluminate
J de Andrade et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
On the bonding and the electric field gradient of the uranyl ion (vol 458, pg 41, 1999)
WA de Jong et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2002)
ONIOM-XS: an extension of the ONIOM method for molecular simulation in condensed phase
T Kerdcharoen et al.
CHEMICAL PHYSICS LETTERS (2002)
The hydration of the uranyl dication:: Incorporation of solvent effects in parallel density functional calculations with the program PARAGAUSS
MSK Fuchs et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2002)
Infinite-order two-component theory for relativistic quantum chemistry
M Barysz et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Photoreduction of the uranyl ion in aqueous solution II. Alcohols in acid solutions
R Nagaishi et al.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2002)
Molecular dynamics simulations of Ca2+ in water:: Comparison of a classical simulation including three-body corrections and Born-Oppenheimer ab initio and density functional theory quantum mechanical/molecular mechanics simulations
CF Schwenk et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The mechanism for water exchange in [UO2(H2O)5]2+ and [UO2(oxalate)2(H2O)]2-, as studied by quantum chemical methods
V Vallet et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)
Ab initio study of bonding trends for f0 actinide oxyfluoride species
M Straka et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
Two-component methods of relativistic quantum chemistry: from the Douglas-Kroll approximation to the exact two-component formalism
M Barysz et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
Chemistry with ADF
G te Velde et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
Theoretical study of the structure of tricarbonatodioxouranate
L Gagliardi et al.
INORGANIC CHEMISTRY (2001)
High-yield synthesis and single-crystal X-ray structure of a plutonium(III) aquo complex:: [Pu(H2O)9][CF3SO3]3
JH Matonic et al.
INORGANIC CHEMISTRY (2001)
The change of picture contribution to relativistic corrections to second-order properties
P Turski et al.
CHEMICAL PHYSICS LETTERS (2001)
Theoretical study on the reaction between uranium and O2
MB Shuai et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2001)
A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr
GY Hong et al.
CHEMICAL PHYSICS LETTERS (2001)
Parallel Douglas-Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas-Kroll contracted basis sets
WA de Jong et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
NMR shielding calculations across the periodic table: Diamagnetic uranium compounds. 1. Methods and issues
G Schreckenbach et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
M3+ lanthanide cation solvation by acetonitrile:: The role of cation size, counterions, and polarization effects investigated by molecular dynamics and quantum mechanical simulations
M Baaden et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Theoretical studies of the properties and solution chemistry of AnO22+ and AnO2+ aquo complexes for An = U, Np, and Pu
PJ Hay et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Relativistic effects for NMR shielding constants in transition metal oxides using the zeroth-order regular approximation
R Bouten et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
5f-electron localization in PuSe and PuSb
T Gouder et al.
PHYSICAL REVIEW LETTERS (2000)
Rates and mechanisms of water exchange of UO22+(aq) and UO2(oxalate)F(H2O)2-:: A variable-temperature 17O and 19F NMR study
I Farkas et al.
INORGANIC CHEMISTRY (2000)
Reaction of plutonium dioxide with water:: Formation and properties of PuO2+x
JM Haschke et al.
SCIENCE (2000)
The hydrolysis of dioxouranium(VI) investigated using EXAFS and O-17-NMR
H Moll et al.
RADIOCHIMICA ACTA (2000)
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