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JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 07/2001, Volume 22, Issue 9, pp. 976 - 984
Medium basis sets based upon contractions of Gaussian primitives are developed for the third-row elements Ga through Kr. The basis functions generalize the... 
ab initio | Hartree-Fock | 3RD-ROW ATOMS | basis sets | third-row elements | SPECTRA | CHEMISTRY, MULTIDISCIPLINARY | GAUSSIAN-BASIS SETS | MOLECULES
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 09/2013, Volume 2013, Issue 27, pp. 4727 - 4731
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 14, pp. 144122 - 144122-9
An augmented valence triple-zeta basis set, referred to as G3Large, is reported for the first-row transition metal elements Sc through Zn. The basis set is... 
MOLECULAR-ENERGIES | 3RD-ROW ATOMS | COMPUTATIONAL THERMOCHEMISTRY | EXCITATION-ENERGIES | EMISSION-SPECTRA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PROJECTION OPERATORS | GAUSSIAN-2 SET | HIGHLY CORRELATED SYSTEMS | ELECTRONIC-STRUCTURE | VIBRATION-ROTATION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 09/2013, Volume 34, Issue 23, pp. 2014 - 2019
The 2df polarization functions for the modified m6‐31G basis sets of the third‐row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum... 
polarization functions | basis sets | third‐row atoms | third-row atoms | MECHANISM | THERMOCHEMISTRY | COMPLEXES | ABSORPTION-SPECTRA | TRANSITION-METALS | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | DENSITY | 3RD-ROW ATOMS | GAUSSIAN-3 THEORY | 6-31G-ASTERISK-BASIS SET | Atoms & subatomic particles | Molecules | Chemistry | Approximations | Electrons
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 10/1995, Volume 103, Issue 14, pp. 6104 - 6113
Gaussian-2 (G2) theory has been extended to molecules containing the third-row nontransition elements Ga-Kr. Basis sets compatible with those used in G2 theory... 
QUADRATIC CONFIGURATION-INTERACTION | PHOTOIONIZATION | 2ND-ROW COMPOUNDS | 3RD-ROW ATOMS | GEHN | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | RELATIVISTIC EFFECTIVE POTENTIALS | GTO BASIS-SETS | SPIN-ORBIT OPERATORS | ENERGIES
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 04/2012, Volume 134, Issue 14, pp. 6401 - 6408
We investigated the coordination self-assembly and metalation reaction of Cu with 5,10,15,20-tetra(4-pyridyl)porphyrin (2HTPyP) on a Au(111) surface by means... 
DENSITY | 3RD-ROW ATOMS | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | CORRELATION-ENERGY | SURFACE | GAUSSIAN-TYPE BASIS | SCANNING-TUNNELING-MICROSCOPY | BASIS-SETS | IRON ATOMS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Organic Chemistry, ISSN 0022-3263, 01/2016, Volume 81, Issue 2, pp. 632 - 639
The direct arylation of unactivated arenes is a very practical and highly convenient procedure for the construction of biaryl scaffolds. Recently, a direct... 
SUPER-ELECTRON-DONORS | DENSITY FUNCTIONALS | 3RD-ROW ATOMS | POLARIZABLE CONTINUUM MODEL | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | AB-INITIO | TRANSITION-METAL ATOMS | CHEMISTRY, ORGANIC | UNACTIVATED ARENES | GAUSSIAN-BASIS SETS
Journal Article
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, 12/2007, Volume 107, Issue 15, pp. 3028 - 3038
A modification of the popular 6-31G* basis set, recently introduced the first-row transition metals (Mitin et al., J Chem Phys 2003, 118, 7775), has been... 
MOLECULAR-ORBITAL METHODS | 1ST-ROW TRANSITION-METALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | 4-22SP BASIS-SETS | 3-21SP | 2ND-ROW ELEMENTS | VALENCE BASIS-SETS | 3RD-ROW ATOMS | MATHEMATICS, INTERDISCIPLINARY APPLICATIONS | ab initio calculations | gaussian basis set | LI | GAUSSIAN-BASIS SETS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2016, Volume 55, Issue 25, pp. 7257 - 7260
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY C, ISSN 1932-7447, 08/2010, Volume 114, Issue 32, pp. 13695 - 13704
Domen has observed that the GaN/ZnO semiconductor alloy serves, in the presence of a sacrificial electron scavenger, as a photocatalyst for solar water... 
ROW ATOMS | ORGANIC-MOLECULES | MOLECULAR-ORBITAL METHODS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | EXTENSION | POTENTIALS | SOLVATION | 3RD-ROW ATOMS | DENSITY-FUNCTIONAL THEORY | FREE-ENERGY | GAUSSIAN-BASIS SETS
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2014, Volume 20, Issue 31, pp. 9657 - 9665
We herein report the catalytic enantioselective hydrodehalogenation based on the interplay of a chiral molecular nickel(I)/nickel(II)hydride system. Prochiral... 
enantioselectivity | nickel | asymmetric catalysis | radicals | dehalogenation | MOLECULAR CALCULATIONS | CRYSTAL-STRUCTURES | CHEMISTRY, MULTIDISCIPLINARY | NEGISHI REACTIONS | 3RD-ROW ATOMS | WAVE-FUNCTIONS | COUPLING REACTIONS | ALKYL ELECTROPHILES | BOND ACTIVATION | ORGANIC HALIDES | GAUSSIAN-BASIS SETS | Nickel | Catalysis | Enantiomers | Hydrogen | Asymmetry | Catalysts | Halogens | Olefins | Hydrogen atoms | Radicals
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084108 - 084108-12
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2012, Volume 136, Issue 11, pp. 094110 - 094110-7
Polarization consistent basis sets, optimized for density functional calculations, are proposed for the elements K, Ca, Ga, Ge, As, Se, Br, and Kr. The basis... 
CORRELATING BASIS-SETS | 3RD-ROW ATOMS | ALKALI | ATOMS K | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | EXTENSION | ZETA-VALENCE QUALITY | DFT CALCULATIONS | GAUSSIAN-BASIS SETS | MOLECULES
Journal Article
MOLECULAR PHYSICS, ISSN 0026-8976, 2009, Volume 107, Issue 8-12, pp. 1027 - 1034
The new modified 6-31G* basis set of Mitin and Merz for the elements Ga-Kr is evaluated by applying the Gaussian-3 and Gaussian-4 composite methods to the set... 
MOLECULAR-ORBITAL METHODS | GEHN | ASHN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | quantum chemistry | CHEMISTRY, PHYSICAL | EXTENSION | 6-31G basis set | G2 THEORY | ELEMENTS | 3RD-ROW ATOMS | composite methods | 1ST-ROW | ENERGIES | SEHN
Journal Article
Electrochimica Acta, ISSN 0013-4686, 12/2013, Volume 113, pp. 519 - 526
Journal Article
Organometallics, ISSN 0276-7333, 11/2016, Volume 35, Issue 21, pp. 3781 - 3787
Four new chiral PNP' pincer ligands with a scaffold consisting of a planar chiral ferrocene and a centro chiral aliphatic unit were synthesized and... 
DENSITY | ORGANIC-SYNTHESIS | KETONES | WAVE-FUNCTIONS | 3RD-ROW ATOMS | MOLECULAR CALCULATIONS | TRANSITION-METAL | P-N-P | CHEMISTRY, ORGANIC | GAUSSIAN-BASIS SETS | CATALYSTS | CHEMISTRY, INORGANIC & NUCLEAR
Journal Article