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Chemistry : a European journal, ISSN 0947-6539, 2018, Volume 24, Issue 12, p. n/a
The known chemistry of the actinide series is dominated by that of uranium and thorium, but recent experimental and computational studies of the highly... 
actinides | density functional calculations | covalency | computational chemistry | organometallic chemistry | Computational chemistry | Actinide series | Chemistry | Uranium | Quantum chemistry | Computer applications | Radioisotopes | Thorium
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 2018, Volume 24, Issue 12, pp. 2815 - 2825
Journal Article
Angewandte Chemie, ISSN 0044-8249, 06/2017, Volume 129, Issue 25, pp. 7172 - 7175
The geometries and electronic structures of molecular ions featuring He atoms complexed to actinide cations are explored computationally using density... 
Atome in Molekülen | Dichtefunktionaltheorie | Actinoide | Helium | Koordinationszahlen | Analysis | Quantum theory | Force and energy
Journal Article
ISSN 1477-9226, 12/2010, Volume 4, Issue 1, pp. 124 - 131
...? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp 3 (An = Th–Cm; Cp = g 5 -C 5 H 5 ) Ian Kirker and Nikolas Kaltsoyannis... 
Journal Article
ISSN 1477-9226, 2/2016, Volume 45, Issue 7, pp. 3158 - 3162
The enthalpies of the reactions AnO 2 + → AnO + + O and AnO 2 + + H 2 O → AnO 2 (H 2 O) + , and those of the isomerisation of the latter to AnO(OH) 2 + , have... 
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2017, Volume 56, Issue 25, pp. 7066 - 7069
The geometries and electronic structures of molecular ions featuring He atoms complexed to actinide cations are explored computationally using density... 
actinides | helium | atoms in molecules | coordination number | density functional theory | HIGHEST COORDINATION-NUMBER | BONDS | ATOMS | STRENGTH | QUANTUM-THEORY | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Density functionals | Analysis | Quantum theory | Force and energy | Chemical bonds | Cations | Critical point | Helium | Atomic structure | Molecular ions
Journal Article
Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9234, 2010, Volume 39, Issue 29, pp. 6719 - 6725
The geometric and electronic structures of the title compounds are calculated with scalar relativistic, gradient-corrected density functional theory. The most... 
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 04/2013, Volume 52, Issue 7, pp. 3407 - 3413
A covalent chemical bond carries the connotation of overlap of atomic orbitals between bonded atoms, leading to a buildup of the electron density in the... 
EXTRACTING AGENT | VALENCE PHOTOELECTRON-SPECTRUM | SPIN | CE-IV | LANTHANIDE(III) COMPLEXES | COUPLED CASPT2 CALCULATIONS | ELEMENT-CHALCOGEN BOND | TRIVALENT ACTINIDE | ELECTRON-DENSITY | CHEMISTRY, INORGANIC & NUCLEAR | Actinide elements | Nuclear energy | Research | Chemical properties | Electrons
Journal Article
Nature communications, ISSN 2041-1723, 2019, Volume 10, Issue 1, pp. 634 - 10
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2011, Volume 133, Issue 23, pp. 9036 - 9051
Previously unanticipated dinitrogen activation is exhibited by the well-known uranium tris(aryloxide) U(ODtbp)3, U(OC6H3-But 2-2,6)3, and the tri-tert-butyl... 
Journal Article
ISSN 1463-9076, 2/2017, Volume 19, Issue 7, pp. 57 - 576
...PCCP PAPER The shortest Th–Th distance from a new type of quadruple bond† Cite this: Phys.Chem.Chem.Phys., 2017, 19, 5070 Han-Shi Hu and Nikolas Kaltsoyannis... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2016, Volume 22, Issue 33, pp. 11554 - 11558
We report uranium(IV)‐carbene‐imido‐amide metalla‐allene complexes [U(BIPMTMS)(NCPh3)(NHCPh3)(M)] (BIPMTMS=C(PPh2NSiMe3)2; M=Li or K) that can be described as... 
push–pull effect | amido | imido | metalla-allene | uranium | carbene | Reproduction | Uranium | Allene | Alkali metals | Computer applications | Lithium | Attenuation | Cations | Potassium | Heavy metals
Journal Article
ISSN 1477-9226, 1/2017, Volume 46, Issue 3, pp. 76 - 769
... in molecules and bond energy decomposition analysis† Kieran T. P. O’Brien and Nikolas Kaltsoyannis* A systematic computational study of organoactinide complexes... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2016, Volume 22, Issue 33, pp. 11559 - 11563
Uranium(IV)–carbene–imido complexes [U(BIPMTMS)(NCPh3)(κ2‐N,N′‐BIPY)] (2; BIPMTMS=C(PPh2NSiMe3)2; BIPY=2,2‐bipyridine) and [U(BIPMTMS)(NCPh3)(DMAP)2] (3;... 
carbenes | density functional calculations | imido compounds | metalla-allenes | uranium | Ligands | Uranium | Pyridines | Chemistry | Stability | Isomerization | Feasibility | Clear cutting
Journal Article
ISSN 1359-7345, 10/2018, Volume 54, Issue 79, pp. 111 - 1113
NUF 3 is identified as having a N&z.tbd;U triple bond, as has been previously found (Andrews et al. , Angew. Chem. Int. Ed. , 2008, 47 , 5366). By contrast,... 
Journal Article
Nature chemistry, ISSN 1755-4330, 2016, Volume 8, Issue 8, pp. 797 - 802
..., Christos Apostolidis2, Eric Colineau2, Olaf Walter2, Nicola Magnani2, Michael G. Gardiner3, Jason B. Love1, Nikolas Kaltsoyannis4,5, Roberto Caciuffo2 and Polly L... 
URANIUM | ACTIVATION | ACTINIDE COMPLEXES | CHEMISTRY | STATE | SINGLE-MOLECULE MAGNETS | COVALENCY | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Polyhedron, ISSN 0277-5387, 2016, Volume 116, pp. 57 - 63
Quantum Theory of Atoms-in-Molecules bond critical point and delocalisation index metrics are calculated for the actinide-element bonds in Cs UO Cl , U(Se PPh... 
Actinide | DFT | COSMO | PEECM | QTAIM
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 2010, Volume 16, Issue 31, pp. 9623 - 9629
Oxidative halogenation with trityl chloride provides convenient access to CeIV and UIV chloroamides [M(N{SiMe3}2)3Cl] and their N‐heterocyclic carbene... 
actinides | covalency | N‐heterocyclic carbenes | computational chemistry | lanthanides | Computational chemistry | Actinides | Lanthanides | Covalency | N-heterocyclic carbenes | Covalence | Computation | Cerium | Derivatives | Carbenes | Bonding | Dipping
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 01/2017, Volume 121, Issue 3, pp. 1675 - 1682
The interactions between water and the actinide oxides UO2 and PuO2 are important both fundamentally and when considering the long-term storage of spent... 
Journal Article
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