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Dalton transactions : an international journal of inorganic chemistry, ISSN 1477-9234, 2014, Volume 43, Issue 36, pp. 13672 - 13682
Four green to deep red emitting cationic iridium( ) complexes are reported as emitters for LEECs. Four cationic iridium( ) complexes of the form [Ir(C^N) 2... 
Physical Sciences | Chemistry, Inorganic & Nuclear | Chemistry | Science & Technology | Emittance | Optoelectronics | Cationic | Photoluminescence | Ligands | Emitters | Electrochemical cells | Bearing
Journal Article
Theoretical chemistry accounts, ISSN 1432-2234, 12/2009, Volume 125, Issue 1-2, pp. 97 - 100
The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf–Hg have been revised for consistency with the recently optimized 4f... 
Double zeta | Triple zeta | Theoretical and Computational Chemistry | Chemistry | 5 d elements | Physical Chemistry | Correlating functions | Gaussian basis sets | Inorganic Chemistry | Organic Chemistry | Relativistic basis sets | 5d elements | Physical Sciences | Chemistry, Physical | Science & Technology | Analysis | Universities and colleges
Journal Article
Computational materials science, ISSN 0927-0256, 02/2004, Volume 29, Issue 2, pp. 165 - 178
The results of detailed calculations for bulk properties and the electronic structure of the cubic phase of SrTiO (STO), BaTiO (BTO), and PbTiO (PTO)... 
Electronic properties | BaTiO | Gaussian basis sets | Ab initio calculations | Elastic properties | PbTiO | SrTiO
Journal Article
Theoretical chemistry accounts, ISSN 1432-2234, 05/2010, Volume 128, Issue 1, pp. 69 - 82
Correlation consistent basis sets of double-ζ through quintuple-ζ quality for the alkali and alkaline earth metals Li, Be, Na, and Mg have been developed,... 
Theoretical and Computational Chemistry | Chemistry | Physical Chemistry | Correlation consistent | Gaussian basis sets | Core-valence | Inorganic Chemistry | Alkali metal | Alkaline earth metal | Organic Chemistry | Physical Sciences | Chemistry, Physical | Science & Technology | Ionization | Analysis | Fluorides
Journal Article
Computational and theoretical chemistry, ISSN 2210-271X, 11/2014, Volume 1048, Issue C, pp. 25 - 34
[Display omitted] •Relaxed PES scans were performed for ReOS2N2 and [ReOS3N]1− complexes.•Lengthening the ReN/S bond by 2Å recovers 90% of the BDE.•For the... 
PBE0 | Correlation consistent basis sets | Pople basis sets | Thermochemistry | Complex stability
Journal Article
Chemistry : a European journal, ISSN 0947-6539, 04/2017, Volume 23, Issue 21, pp. 5010 - 5022
An original corrole‐containing polyad for S1 energy transfer, in which one zinc(II)‐porphyrin donor is linked to two free‐base corrole acceptors by a truxene... 
tautomerization | FRET | Dexter energy transfer | corroles | truxene | Porphyrins | Fracture mechanics | Donors (electronic) | Electronics | Selectivity | Excitation | Tautomers | Energy transfer | Assembly | Chemical Sciences
Journal Article
Molecular physics, ISSN 0026-8976, 11/2015, Volume 113, Issue 22, pp. 3578 - 3586
All-electron contracted Gaussian basis set of triple zeta valence quality plus polarisation functions (TZP) for the elements Cs, Ba, La, and from Hf to Rn is... 
ATZP, and TZP-DKH basis sets | fifth-row elements | TZP | B3LYP-DKH2 calculations | atomic and molecular properties | and TZP-DKH basis sets | ATZP | Physical Sciences | Chemistry | Physics, Atomic, Molecular & Chemical | Chemistry, Physical | Physics | Science & Technology | Parameter estimation | Quality
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2016, Volume 145, Issue 18, pp. 186101 - 186101
Benchmark datasets of non-covalent interactions are essential for assessing the performance of density functionals and other quantum chemistry approaches. In a... 
Functionals | Potential energy surfaces | Exchange correlation functionals | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY | Basis sets | Ethanol | Correlation functions
Journal Article
Journal of chemical theory and computation, ISSN 1549-9618, 03/2017, Volume 13, Issue 3, pp. 1209 - 1218
Journal Article