Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
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A theoretical study of bond selective photochemistry in CH2BrIProton-hydride tautomerism in hydrogen evolution catalysisSpeciation of [Cp*(2)M(2)O(5)] in polar and donor solvents.Diarylhalotelluronium(IV) cations [(8-Me2NC10H6)2TeX]+ (X = Cl, Br, I) stabilized by intramolecularly coordinating N-donor substituents.Identification of photofragmentation patterns in trihalide anions by global analysis of vibrational wavepacket dynamics in broadband transient absorption data.Formation of HXeO in a xenon matrix: indirect evidence of production, trapping, and mobility of XeO (1(1)Sigma+) in solid Xe.Ab initio calculations on low-lying electronic states of TeO2 and Franck-Condon simulation of the (1)1B2 <-- X1A1 TeO2 absorption spectrum including anharmonicity.Chlorofluoroiodomethane as a potential candidate for parity violation measurements.Ab initio investigation of potential energy curves of the 23 electronic states of IBr correlating to neutral (2)P atoms.An ab initio study on the ground and low-lying doublet electronic states of SbO2.Cluster-enhanced X-O2 photochemistry (X=CH3I, C3H6, C6H12, and Xe).Ionization energy measurements and spectroscopy of HfO and HfO+.Evaluation of macrocyclic hydroxyisophthalamide ligands as chelators for zirconium-89Overcoming the crystallization and designability issues in the ultrastable zirconium phosphonate framework system.Structure and dynamics of binary and ternary lanthanide(III) and actinide(III) tris[4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedione] (TTA)-tributylphosphate (TBP) complexes. Part 3, the structure, thermodynamics and reaction mechanisms of 8- and 9-cooHighly selective mercury(II) cations detection in mixed-aqueous media by a ferrocene-based fluorescent receptor.Oxidative aliphatic C-H fluorination with fluoride ion catalyzed by a manganese porphyrin.From photoelectron detachment spectra of BrHBr(-), BrDBr(-) and IHI(-), IDI(-) to vibrational bonding of BrMuBr and IMuI.Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4().Nucleation of mercury sulfide by dealkylation.Infrared spectrum of the Ag(+)-(pyridine)2 ionic complex: probing interactions in artificial metal-mediated base pairing.The Relationship between NMR Chemical Shifts of Thermally Polarized and Hyperpolarized 89 Y Complexes and Their Solution Structures.Application of classical simulations for the computation of vibrational properties of free molecules.State-of-the-art ab initio potential energy curve for the krypton atom pair and thermophysical properties of dilute krypton gas.A theoretical study on the reaction of ozone with aqueous iodide.Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCH.Metallophilic interactions in closed-shell copper(I) compounds--a theoretical study.Does the 4f-shell contribute to bonding in tetravalent lanthanide halides?Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT.Gas-phase energetics of reductive elimination from a palladium(II) N-heterocyclic carbene complex.Acetylene dithiolate linking up the [Tp'W(CO)(CN)] moiety with Ru(II) or Pd(II.).Rhodium bis(quinolinyl)benzene complexes for methane activation and functionalization.Novel triazole-based fluorescent probes for Pd2+ in aqueous solutions: design, theoretical calculations and imaging.One site is enough: a theoretical investigation of iron-catalyzed dehydrogenation of formic Acid.Photoelectron spectroscopy of boron-gold alloy clusters and boron boronyl clusters: B3Au(n)(-) and B3(BO)n(-) (n = 1, 2).Cooperative effects in the oxidation of CO by palladium oxide cations.Ab initio calculations, potential representation and vibrational dynamics of He2Br2 van der Waals complex.Experimental measurement of the van der Waals binding energy of X-O2 clusters (X=Xe, CH3I, C3H6, C6H12).Experimental and theoretical evidence of the existence of gold(I)···mercury(II) interactions in solution through fluorescence-quenching measurements.Mechanistic studies on proton transfer in a [FeFe] hydrogenase mimic complex.
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Correlation consistent valence basis sets for use with the Stuttgart–Dresden–Bonn relativistic effective core potentials: The atoms Ga–Kr and In–Xe
description
im Februar 2001 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 2001
@uk
name
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@en
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@nl
type
label
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@en
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@nl
prefLabel
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@en
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@nl
P356
P1476
Correlation consistent valence ...... als: The atoms Ga–Kr and In–Xe
@en
P2093
Andreas Sundermann
Jan M. L. Martin
P304
P356
10.1063/1.1337864
P407
P577
2001-02-22T00:00:00Z
P818
physics/0011030