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1. Full Text Binuclear chromium carbonyl complexes of methylaminobis(difluorophosphine): metal-metal bonds versus four-electron donor bridging carbonyl groupsElectronic supplementary information (ESI) available: Tables S1 to S10: energies (E, in kcal mol−1), relative energies (ΔE, in kcal mol−1), and numbers of imaginary vibrational frequencies (Nimg) for the twelve optimized [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures using the M06-L/TZP method; Tables S11 to S18: infrared active ν(CO) frequencies (cm−1) predicted for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the M06-L/TZP level; Tables S19 to S40: atomic coordinates for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the M06-L/TZP levels; Tables S41 to S54: energies (E, in kcal mol−1), relative energies (ΔE, in kcal mol−1), and numbers of imaginary vibrational frequencies (Nimg) for the 26 optimized [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures using the B3LYP/DZP and BP86/DZP methods; Fig. S1 to S9: optimized structures for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4; and m = 3, n = 6, 5, 4) by the B3LYP/DZP and BP86/DZP methods; Tables S55 to S63: infrared active ν(CO) frequencies (cm−1) predicted for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the B3LYP/DZP and BP86/DZP levels; Tables S64 to S99: atomic coordinates for [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) structures at the B3LYP/DZP and BP86/DZP levels; Tables S100 to S108: atomic coordinates for the lowest-energy open-shell singlet structures of [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) at the M06-L/TZP level; Tables S109 to S111: total energies (E, in kcal mol−1) and numbers of imaginary vibrational frequencies (Nimg) for the open-shell singlet structures of [MeN(PF2)2]mCr2(CO)n (m = 1, n = 10, 9, 8; m = 2, n = 8, 7, 6; and m = 3, n = 6, 5, 4) using the M06-L/TZP method; Fig. S10 to S13: the frontier molecular orbital graphs of the unpaired electrons in the four open-shell triplet structures. See DOI: 10.1039/c7nj00295e
ISSN 1144-0546, 3/2017, Volume 41, Issue 7, pp. 2625 - 2635
Binuclear chromium carbonyl complexes of the general type [MeN(PF 2 ) 2 ] m Cr 2 (CO) n , including the experimentally known [MeN(PF 2 ) 2 ] 3 Cr 2 (CO) n ( n... 
Journal Article
2012, ISBN 050028993X, 528
Book
Astrophysical Journal, ISSN 0004-637X, 12/2014, Volume 797, Issue 2, pp. 1 - 33
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2017, Volume 38, Issue 1, pp. 44 - 50
The experimentally characterized endohedral metallic fullerenes involving the small C 28 cage, has shown to be able to encapsulate zirconium, hafnium, and... 
actinides | endohedral | bonding | thorium | Zirconium | Uranium | Optical properties | Analysis
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 01/2017, Volume 38, Issue 1, pp. 44 - 50
The experimentally characterized endohedral metallic fullerenes involving the small C-28 cage, has shown to be able to encapsulate zirconium, hafnium, and... 
actinides | ENERGY | CAGE | 32-ELECTRON PRINCIPLE | endohedral | 2-ELECTRON VALENCE INDEXES | NITRIDE CLUSTERFULLERENES | METALLOFULLERENES | CHEMISTRY, MULTIDISCIPLINARY | SPHERICAL AROMATICITY | 2(N+1) RULE | bonding | thorium | DENSITY-FUNCTIONAL THEORY | CLUSTER
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 04/2013, Volume 2013, Issue 12, pp. 2070 - 2077
Journal Article
9. Full Text The group 9 cyclopentadienylmetal cis-ethylenedithiolates as metallodithiolene ligands in metal carbonyl chemistry: analogies to benzene metal carbonyl complexesElectronic supplementary information (ESI) available: Table S1: initial structures; Table S2A: energy ranking for CpCoS2C2H2·Cr(CO)n structures; Table S2B: distance table for the lowest energy CpCoS2C2H2·Cr(CO)n structures; Table S3A: energy ranking for CpCoS2C2H2·Fe(CO)n structures; Table S3B: distance table for the lowest energy CpCoS2C2H2·Fe(CO)n structures; Table S4A: energy ranking for CpIrS2C2H2·Cr(CO)n structures; Table S4B: distance table for the lowest energy CpIrS2C2H2·Cr(CO)n structures; Table S5A: energy ranking for CpIrS2C2H2·Fe(CO)n structures; Table S5B: distance table for the lowest energy CpIrS2C2H2·Fe(CO)n structures; Table S6A: energy ranking for CpRhS2C2H2·Cr(CO)n structures; Table S6B: distance table for the lowest energy CpRhS2C2H2·Cr(CO)n structures; Table S7A: energy ranking for CpRhS2C2H2·Fe(CO)n structures; Table S7B: distance table for the lowest energy CpRhS2C2H2·Fe(CO)n structures; Table S8: harmonic ν(CO) vibrational frequencies and infrared intensities (in parentheses, in km mol−1) for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); Table S9: thermochemistry table for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); complete Gaussian reference. A separate concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c9nj02478f
ISSN 1144-0546, 8/2019, Volume 43, Issue 32, pp. 12711 - 12718
The experimentally known cobalt ethylenedithiolate complex CpCoS 2 C 2 H 2 as well as its rhodium and iridium analogues are aromatic systems that can function... 
Journal Article
ISSN 1144-0546, 10/2016, Volume 4, Issue 1, pp. 8511 - 8521
Open metallocenes containing a metal sandwiched between two U-shaped pentadienyl or substituted pentadienyl ligands have been synthesized by Ernst and... 
Journal Article
General Relativity and Gravitation, ISSN 0001-7701, 5/2019, Volume 51, Issue 5, pp. 1 - 20
Supermassive black holes (SMBHs) are found in the centres of most galaxies. Their masses, and hence their gravitational potentials, are negligible compared... 
Galaxy evolution | Active galactic nuclei | Theoretical, Mathematical and Computational Physics | Supermassive black holes | Astrophysical hydrodynamics | Quantum Physics | Differential Geometry | Classical and Quantum Gravitation, Relativity Theory | Physics | Astronomy, Astrophysics and Cosmology
Journal Article
12. The group 9 cyclopentadienylmetal cis-ethylenedithiolates as metallodithiolene ligands in metal carbonyl chemistry: analogies to benzene metal carbonyl complexes (Electronic supplementary information (ESI) available: Table S1: initial structures; Table S2A: energy ranking for CpCoS2C2H2·Cr(CO)n structures; Table S2B: distance table for the lowest energy CpCoS2C2H2·Cr(CO)n structures; Table S3A: energy ranking for CpCoS2C2H2·Fe(CO)n structures; Table S3B: distance table for the lowest energy CpCoS2C2H2·Fe(CO)n structures; Table S4A: energy ranking for CpIrS2C2H2·Cr(CO)n structures; Table S4B: distance table for the lowest energy CpIrS2C2H2·Cr(CO)n structures; Table S5A: energy ranking for CpIrS2C2H2·Fe(CO)n structures; Table S5B: distance table for the lowest energy CpIrS2C2H2·Fe(CO)n structures; Table S6A: energy ranking for CpRhS2C2H2·Cr(CO)n structures; Table S6B: distance table for the lowest energy CpRhS2C2H2·Cr(CO)n structures; Table S7A: energy ranking for CpRhS2C2H2·Fe(CO)n structures; Table S7B: distance table for the lowest energy CpRhS2C2H2·Fe(CO)n structures; Table S8: harmonic ν(CO) vibrational frequencies and infrared intensities (in parentheses, in km mol−1) for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); Table S9: thermochemistry table for the CpMS2C2H2·M′(CO)n systems (M = Co, Rh, Ir; M′ = Cr, Fe); complete Gaussian reference. A separate concatenated xyz file containing the coordinates of the optimized structures. See DOI: 10.1039/c9nj02478f)
New Journal of Chemistry, ISSN 1144-0546, 01/2019, Volume 43, Issue 32, pp. 12711 - 12718
The experimentally known cobalt ethylenedithiolate complex CpCoS2C2H2 as well as its rhodium and iridium analogues are aromatic systems that can function as... 
Thermochemistry | Metal bonding | Ions | Iron | Cobalt | Gamma rays | Organic chemistry | Ranking | Energy | Rhodium | Benzene | Chromium | Ligands | Density functional theory | Iridium | Coordination compounds | Sulfur | Carbonyls
Journal Article
INORGANIC CHEMISTRY, ISSN 0020-1669, 12/2017, Volume 56, Issue 24, pp. 15251 - 15258
The small C-28 cage has been shown experimentally to encapsulate titanium, zirconium, and hafnium (M), among other elements, Here, we explore computationally... 
CHEMICAL-SHIFTS | SHIELDING CONE | C-60 | DENSITY-FUNCTIONAL THEORY | C-13 NMR | NITRIDE CLUSTERFULLERENES | C-70 | CLUSTER | SOLID-STATE | ELECTRONIC-STRUCTURE | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article
MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, ISSN 0035-8711, 11/2012, Volume 426, Issue 4, pp. 2751 - 2757
Galaxies become red and dead when the central supermassive black hole (SMBH) becomes massive enough to drive an outflow beyond the virial radius of the halo.... 
quasars: general | galaxies: evolution | VELOCITY IONIZED OUTFLOW | STAR-FORMATION | HOST GALAXIES | FERMI BUBBLES | SUPERMASSIVE BLACK-HOLES | COOLING FLOWS | accretion | ULTRA-FAST OUTFLOWS | black hole physics | ACTIVE GALACTIC NUCLEI | M-BH-SIGMA | ASTRONOMY & ASTROPHYSICS | ULTRALUMINOUS INFRARED GALAXIES
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2017, Volume 56, Issue 24, pp. 15251 - 15258
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 10/2009, Volume 131, Issue 42, pp. 15110 - 15111
Journal Article
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