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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
Journal of computational chemistry, ISSN 0192-8651, 08/2015, Volume 36, Issue 22, pp. 1664 - 1671
...‐type scalar and spinor basis functions. The library is able to evaluate arbitrary integral expressions on top of p, r and σ operators with one... 
Gaussian type basis | integral | Libcint | Integral | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Libraries
Journal Article
Journal of materials chemistry. C, Materials for optical and electronic devices, ISSN 2050-7534, 2015, Volume 3, Issue 42, pp. 11111 - 11121
Journal Article
Synthesis, ISSN 0039-7881, 01/2015, Volume 47, Issue 1, pp. 113 - 123
Abstract A simple and straightforward approach to the diastereoselective synthesis of noncoded β-hydroxy-α-amino esters from Morita–Baylis–Hillman (MBH)... 
paper | Morita-Baylis-Hillman adducts | diastereoselectivity | DOPA | reduction | amino acids
Journal Article
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, ISSN 1089-5639, 08/2013, Volume 117, Issue 33, pp. 8054 - 8064
Zero-point vibrationally averaged (r g 0) structures were computed at the PBE0/SDD/6-31G* level for the [Pt35Cl n 37Cl5–n (H2 18O)]− (n = 0–5), cis-Pt35Cl n... 
Density functionals | Usage
Journal Article
Journal of magnetic resonance (1997), ISSN 1090-7807, 09/2018, Volume 294, pp. 143 - 152
[Display omitted] •ENDOR and EDNMR were used to determine the coordination of Mn2+ to ATP and ADP.•The correlation experiment THYCOS reveal the coupling of... 
ELDOR detected NMR | THYCOS | Mn2+-ATP | Mn2+ ion | High field EPR | ATP | ENDOR | ion | Spectroscopy | Biochemistry & Molecular Biology | Physical Sciences | Life Sciences & Biomedicine | Technology | Biochemical Research Methods | Physics, Atomic, Molecular & Chemical | Physics | Science & Technology | Index Medicus | high field EPR
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 02/2010, Volume 31, Issue 3, pp. 497 - 499
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 10/2013, Volume 34, Issue 27, pp. 2372 - 2379
Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87Fr up to 118Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac‐Fock method... 
Generator Coordinate | polynomial expansion | basis set | Gaussian type‐orbitals | relativistic | Gaussian type-orbitals | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Analysis | Prolapse
Journal Article
Theoretical chemistry accounts, ISSN 1432-881X, 9/2014, Volume 133, Issue 9, pp. 1 - 12
Electronic resonance state energies and photoionization cross sections of atoms and molecules are calculated with the complex basis function method by using mixture of appropriate complex basis... 
Complex basis function method | Gaussian-type orbital | Theoretical and Computational Chemistry | Chemistry | Least squares fitting | Physical Chemistry | Atomic/Molecular Structure and Spectra | Autoionization | Inorganic Chemistry | Feshbach resonance | Organic Chemistry | Slater-type orbital
Journal Article
Advances in electrical and electronic engineering, ISSN 1336-1376, 2017, Volume 15, Issue 2, pp. 314 - 321
Journal Article
08/2016, ISBN 9780470633465, 16
This chapter describes the general concepts about basis sets, explaining how to construct them, and how to select a basis set... 
basis functions | basis sets | convergence | exponential function | Gaussian type orbitals | Slater type orbitals | molecular orbitals
Book Chapter
Journal of computer chemistry, Japan, ISSN 1347-1767, 2010, Volume 9, Issue 1, pp. 1 - 8
... of the exponents and centers in Gaussian-type functions (GTFs) basis sets. In the calculation of H sub(2... 
Energy use | Exponents | Mathematical analysis | Tools | Mathematical models | Wave functions | Kinetic energy | Optimization
Journal Article
AIP Conference Proceedings, ISSN 0094-243X, 03/2016, Volume 1722, Issue 1
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 12/2007, Volume 28, Issue 16, pp. 2511 - 2516
Journal Article
04/2017, ISBN 1119355435, 57
This chapter discusses different types of basis sets for electronic structure calculations with the main focus on Gaussian type basis sets for molecular calculations... 
electronic structure calculations | Slater determinant | plane waves | quantum chemistry | statistical approximation | Gaussian basis sets | Gaussian type orbitals
Book Chapter
Computational and theoretical chemistry, ISSN 2210-271X, 11/2018, Volume 1143, pp. 43 - 51
....•Weight functions are products of exponentials with reverse Bessel polynomials.•Application to Slater and Gaussian type basis functions... 
Gaussian-type basis function | Reverse Bessel polynomials | Spherical Bessel Transform | Slater-type basis function | Complex-plane Gaussian quadrature | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
Journal Article
Journal of computational chemistry, ISSN 0192-8651, 02/2010, Volume 31, Issue 3, pp. 497 - 499
Developed and reported are compact yet efficient correlating basis sets for the 57La and 89Ac atoms, missing in the literature... 
actinium | correlating functions | contracted Gaussian‐type functions | lanthanum
Journal Article