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1. Full Text 6-31Gbasis set for third-row atoms
by Rassolov, VA and Ratner, MA and Pople, JA and Redfern, PC and Curtiss, LA
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
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2. Full Text Behavior of the E–E’ Bonds (E, E’ = S and Se) in glutathione disulfide and derivatives elucidated by quantum chemical calculations with the quantum theory of atoms-in-molecules approach
by Hayashi, Satoko and Tsubomoto, Yutaka and Nakanishi, Waro
Molecules, ISSN 1420-3049, 2018, Volume 23, Issue 2, p. 443
The nature of the E-E' bonds (E, E' = S and Se) in glutathione disulfide (1) and derivatives 2-3, respectively, was elucidated by applying quantum theory of... 
Glutathione dichalcogenides | Monte-Carlo method | Quantum theory of atoms-in-molecules (QTAIM) | Ab initio calculations | DUAL-FUNCTIONAL-ANALYSIS | BIOCHEMISTRY & MOLECULAR BIOLOGY | ELECTRON-DENSITIES | CHEMISTRY, MULTIDISCIPLINARY | glutathione dichalcogenides | STATIC BEHAVIOR | HYDROGEN-BONDS | 3RD-ROW ATOMS | ab initio calculations | quantum theory of atoms-in-molecules (QTAIM) | RIBONUCLEASE-A | INTERNAL VIBRATIONS | DYNAMIC-BEHAVIOR | GA-KR | CENTER-DOT-PI | Glutathione Peroxidase - metabolism | Thermodynamics | Quantum Theory | Antioxidants - metabolism | Molecular Conformation | Models, Molecular | Catalysis | Glutathione Disulfide - chemistry | Potential energy | Glutathione peroxidase | Monte Carlo method | Quantum chemistry | Functional analysis | Stability analysis | Derivatives | Biological activity | Chemical bonds | Peroxidase | Electron energy | Quantum theory | Glutathione
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3. Full Text Synthesis and Crystal Structures of [(iPr3P)2Cu(μ‐ESiMe3)(InMe3)] (E = S, Se): Lewis Acid–Base Adducts with Chalcogen Atoms in Planar Coordination
by Biedermann, Ralf and Kluge, Oliver and Fuhrmann, Daniel and Krautscheid, Harald
European Journal of Inorganic Chemistry, ISSN 1434-1948, 09/2013, Volume 2013, Issue 27, pp. 4727 - 4731
The structures of [( i Pr 3 P) 2 Cu(μ‐SSiMe 3 )(InMe 3 )] and [( i Pr 3 P) 2 Cu(μ‐SeSiMe 3 )(InMe 3 )] were determined by single‐crystal X‐ray diffraction.... 
Lewis acids | Chalcogens | Density functional calculations | Structure elucidation | Lewis bases | DATIVE BONDS | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | MAIN-GROUP ELEMENTS | PHENYLCHALCOGENOLATE COMPLEXES | CHEMISTRY, INORGANIC & NUCLEAR | 3RD-ROW ATOMS | WAVE-FUNCTIONS | TRANSITION-METAL ATOMS | GA-KR | GAUSSIAN-BASIS SETS | Synthesis | Ambient temperature | Mathematical analysis | Decomposition | Atmospherics | Crowding | Adducts | Crystal structure
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4. Full Text Toward accurate thermochemical models for transition metals:G3Large basis sets for atoms Sc-Zn
by Rassolov, Vitaly and Redfern, Paul and Mayhall, Nicholas and Curtiss, Larry and Raghavachari, Krishnan
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
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5. Full Text Polarization functions for the modified m6‐31G basis sets for atoms Ga through Kr
by Mitin, Alexander V
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
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6. Full Text EXTENSION OF GAUSSIAN-2 THEORY TO MOLECULES CONTAINING 3RD-ROW ATOMS GA-KR
by CURTISS, LA and MCGRATH, MP and BLAUDEAU, JP and DAVIS, NE and BINNING, RC and RADOM, L
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
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7. Full Text G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table
by Pereira, Douglas Henrique and Rocha, Carlos Murilo Romero and Morgon, Nelson Henrique and Custodio, Rogério
Journal of Molecular Modeling, ISSN 1610-2940, 8/2015, Volume 21, Issue 8, pp. 1 - 7
The compact effective potential (CEP) pseudopotential was adapted to the G3(MP2) theory, herein referred to as G3(MP2)-CEP, and applied to the calculation of... 
Theoretical and Computational Chemistry | G3(MP2)-CEP theory | Chemistry | Thermochemical properties | Pseudopotential | Characterization and Evaluation of Materials | Molecular Medicine | G3CEP theory | Computer Applications in Chemistry | Computer Appl. in Life Sciences | MOLECULAR-ENERGIES | EXPONENT BASIS-SETS | BIOCHEMISTRY & MOLECULAR BIOLOGY | 2ND-ROW ATOMS | 3RD-ROW | CHEMISTRY, MULTIDISCIPLINARY | DENSITY-FUNCTIONAL THEORIES | GAUSSIAN-3 THEORY | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | BIOPHYSICS | 1ST-ROW | COMPUTATION | COMPACT EFFECTIVE POTENTIALS | EFFICIENT
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8. Full Text Coordination and metalation bifunctionality of Cu with 5,10,15,20-tetra(4- pyridyl)porphyrin: Toward a mixed-valence two-dimensional coordination network
by Li, Yang and Xiao, Jie and Shubina, Tatyana E and Chen, Min and Shi, Ziliang and Schmid, Martin and Steinrück, Hans-Peter and Gottfried, J. Michael and Lin, Nian
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
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9. Full Text Steric effect for proton, hydrogen-atom, and hydride transfer reactions with geometric isomers of NADH-model ruthenium complexes
by Cohen, Brian W and Polyansky, Dmitry E and Achord, Patrick and Cabelli, Diane and Muckerman, James T and Tanaka, Koji and Thummel, Randolph P and Zong, Ruifa and Fujita, Etsuko
Faraday Discussions, ISSN 1359-6640, 2012, Volume 155, pp. 129 - 144
Two isomers, [Ru(1)](2+) (Ru = Ru(bpy)(2), bpy = 2,2'-bipyridine, 1 = 2-(pyrid-2'-yl)-1-azaacridine) and [Ru(2)](2+) (2 = 3-(pyrid-2'-yl)-4-azaacridine), are... 
CATION RADICALS | ONE-STEP | 3RD-ROW ATOMS | ELECTRON-TRANSFER | EFFECTIVE CORE POTENTIALS | MOLECULAR-ORBITAL METHODS | CARBENIUM IONS | CHEMISTRY, PHYSICAL | GAUSSIAN-TYPE BASIS | BASIS-SETS | CARBON-DIOXIDE | Acridines - chemistry | Protons | Electron Transport | Hydroquinones - chemistry | 2,2'-Dipyridyl - chemistry | Water - metabolism | Models, Molecular | Coordination Complexes - chemistry | Hydrogen - chemistry | Ruthenium - chemistry | NAD - chemistry | Nitrogen - chemistry | Water - chemistry | NAD - metabolism | Photochemistry
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10. Full Text Mechanistic Insights into the Initiation Step of the Base Promoted Direct C-H Arylation of Benzene in the Presence of Additive
by Patil, Mahendra
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
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11. Full Text An improved 6-31Gbasis set for atoms ga through kr
by Mitin, AV and Merz, KM
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
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12. Full Text Spin‐Selective Thermal Activation of Methane by Closed‐Shell [TaO3]
by Zhou, Shaodong and Li, Jilai and Schlangen, Maria and Schwarz, Helmut
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2016, Volume 55, Issue 25, pp. 7257 - 7260
Thermal reactions of the closed‐shell metal‐oxide cluster [TaO 3 ] + with methane were investigated by using FTICR mass spectrometry complemented by high‐level... 
methane activation | quantum chemistry | double hydrogen-atom abstraction | closed-shell cluster | gas-phase reactions | ROOM-TEMPERATURE | STATES | HYDROGEN-ATOM TRANSFER | CONVERSION | CHEMISTRY, MULTIDISCIPLINARY | 3RD-ROW TRANSITION-METAL | POTENTIAL-ENERGY SURFACE | GUIDED-ION-BEAM | GAS-PHASE | 2-STATE REACTIVITY | ELECTRONIC-STRUCTURE | Methane | Hydrogen | Mass spectrometry | Formaldehyde | Quantum chemistry | Metals | Mass spectroscopy | Activation | Metal oxides | Methyl alcohol | Mathematical analysis | Water analysis | Clusters | Hydrogen atoms | Methanol
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13. Full Text Photocatalytic Water Oxidation at the GaN (10(1)over-bar0)-Water Interface
by Shen, XA and Small, YA and Wang, J and Allen, PB and Fernandez-Serra, MV and Hybertsen, MS and Muckerman, JT
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
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14. Full Text Stereoselective Hydrodehalogenation via a Radical‐Based Mechanism Involving T‐Shaped Chiral Nickel(I) Pincer Complexes
by Rettenmeier, Christoph and Wadepohl, Hubert and Gade, Lutz H
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
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15. Full Text Gaussian-4 theory
by Curtiss, Larry and Raghavachari, Krishnan and Redfern, Paul and Argonne National Lab. (ANL), Argonne, IL (United States)
Journal of Chemical Physics, ISSN 0021-9606, 02/2007, Volume 126, Issue 8, pp. 084108 - 084108-12
The Gaussian-4 theory (G4 theory) for the calculation of energies of compounds containing first- (Li-F), second- (Na-Cl), and third-row main group (K, Ca, and... 
DENSITY-FUNCTIONAL THEORIES | MODEL CHEMISTRY | COMPLETE BASIS-SET | G3X THEORY | CORRELATED MOLECULAR CALCULATIONS | AB-INITIO THERMOCHEMISTRY | ZERO-POINT ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | 3RD-ROW ATOMS K | COUPLED-CLUSTER | EXTRAPOLATION | HARTREE-FOCK METHOD | INORGANIC COMPOUNDS | ENERGY | GAUSSIAN PROCESSES | PERFORMANCE | KINETICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
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16. Full Text Polarization consistent basis sets. VII. The elements K, Ca, Ga, Ge, As, Se, Br, and Kr
by Jensen, Frank
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
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17. Full Text An evaluation of the modified 6-31Gbasis set for the atoms Ga-Kr using the Gaussian-3 and Gaussian-4 composite methods
by Duke, BJ
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
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18. Full Text Electrochemical study of carbonyl phosphine β-diketonato rhodium(I) complexes
by Ferreira, Hendrik and Conradie, Marrigje Marianne and Conradie, Jeanet
Electrochimica Acta, ISSN 0013-4686, 12/2013, Volume 113, pp. 519 - 526
Cyclic voltammetry of [Rh(RCOCHCOR′)(CO)(PPh )] complexes. The electrochemical oxidation of a series of [Rh(RCOCHCOR′)(CO)(PPh )] complexes studied in... 
Cyclic voltammetry | DFT | Rhodium | Oxidation potential | β-Diketones | METHANOL CARBONYLATION | ELECTROCHEMISTRY | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | STRUCTURAL ASPECTS | CRYSTAL-STRUCTURE | 3RD-ROW ATOMS | beta-Diketones | IODIDE OXIDATIVE ADDITION | IR SPECTROPHOTOMETRY | GAUSSIAN-BASIS SETS | METHYL-IODIDE | Scale (corrosion) | Adiabatic flow | Rate constants | Electronics | Conjugation | Phosphines | Electrochemical oxidation
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19. Full Text Iron(II) Complexes Containing Chiral Unsymmetrical PNP′ Pincer Ligands: Synthesis and Application in Asymmetric Hydrogenations
by Zirakzadeh, Afrooz and Kirchner, Karl and Roller, Alexander and Stöger, Berthold and Widhalm, Michael and Morris, Robert H
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
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