Relativistic effects in chemistry: more common than you thought.
about
Structure-conserving spontaneous transformations between nanoparticlesHigh resolution electronic spectroscopy of the A (2)Σ- - X (2)Π1/2 transition of PtN.Thermal conversion of methane to formaldehyde promoted by gold in AuNbO3(+) cluster cations.Equation-of-motion coupled-cluster method for doubly ionized states with spin-orbit coupling.Theoretical analysis of NMR shieldings of group-11 metal halides on MX (M = Cu, Ag, Au; X = H, F, Cl, Br, I) molecular systems, and the appearance of quasi instabilities on AuF.Topological states on the gold surfaceThe Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit EffectReal time propagation of the exact two component time-dependent density functional theory.Development of multi-mode diabatic spin-orbit models at arbitrary order.Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners.How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?Theoretical analysis of NMR shieldings in XSe and XTe (X = Si, Ge, Sn and Pb): the spin-rotation constant saga.Absolute NMR shielding scales and nuclear spin-rotation constants in (175)LuX and (197)AuX (X = (19)F, (35)Cl, (79)Br and (127)I).A hexanuclear gold carbonyl cluster.Magnetic properties and electronic structure of neptunyl(VI) complexes: wavefunctions, orbitals, and crystal-field models.Density functional study of bare gold clusters: the ten-vertex neutral system.The HgF2 Ionic Switch: A Triumph of Electrostatics against Relativistic Odds.Structure and thermodynamic properties of relativistic electron gases.An efficient implementation of two-component relativistic exact-decoupling methods for large molecules.Activation of Methane and Ethane as Mediated by the Triatomic Anion HNbN(-): Electronic Structure Similarity with a Pt Atom.RhCl(PPh3)3-mediated C-H oxyfunctionalization of pyrrolido-functionalized bisazoaromatic pincers: a combined experimental and theoretical scrutiny of redox-active and spectroscopic properties.The gold(i)···lead(ii) interaction: a relativistic connection.Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling.Cesium Platinide Hydride 4Cs2 Pt⋅CsH: An Intermetallic Double Salt Featuring Metal Anions.Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.Derivation of spin-orbit couplings in collinear linear-response TDDFT: a rigorous formulation.Spin-orbit coupling with approximate equation-of-motion coupled-cluster method for ionization potential and electron attachment.Relativistic calculations of magnetic resonance parameters: background and some recent developments.Optical and electronic properties of mixed Ag-Au tetramer cations.The Origin of the Efficient, Thermal Chemisorption of Methane by the Heteronuclear Metal-Oxide Cluster [Al2 TaO5 ]().Efficient Room-Temperature Activation of Methane by TaN(+) under C-N Coupling.Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling.Relativistic effects in metallocorroles: comparison of molybdenum and tungsten biscorroles.Ionic bonding of lanthanides, as influenced by d- and f-atomic orbitals, by core-shells and by relativity.Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties.Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV).Benchmark calculations of metal carbonyl cations: relativistic vs. electron correlation effects.Relativistic effects on inversion barriers of pyramidal group 15 hydridesRotational spectra of rare isotopic species of fluoroiodomethane: determination of the equilibrium structure from rotational spectroscopy and quantum-chemical calculationsInsights into the value of statistical models and relativistic effects for the investigation of halogenated derivatives of fluorescent probes
P2860
Q28821343-41E44214-D2AB-4A1F-8318-203C2819DDF6Q35235405-53983F22-2790-4522-BC89-098AA0517E63Q35578997-D2552517-B220-4CB8-9B4C-3BD376F9BE20Q35602778-900CCEBA-6396-4F84-B6F3-6003A44E78A0Q35771837-7D368E17-E58E-4D97-ACAD-1C2FA31FBD42Q36379562-F2767461-AD9C-4B6C-B477-C83F2657A508Q37620595-6BE585C1-AE1D-4D96-9C70-1B0D03881946Q38820693-04BBF514-83E1-483C-A133-A9DC1816543DQ38894852-3ED8143E-0849-4F83-9292-B0E11A591EABQ38937406-1D1A0CAD-324D-48AA-859E-03CC39742170Q38955769-A05883AA-1F43-4AB8-8D2B-0CA6F73F0B9FQ40133002-74FF9B0E-A6FF-4C7E-96A0-A22F69FC22FDQ40371249-31C6C2D4-505F-4EBB-8EED-61021BB1839CQ40980263-3A38AD64-8FA5-40AE-86A0-66E3C91D57DBQ43508034-D92084F4-0C0B-4C14-B27D-01C5AB257002Q44847611-8899B312-F6DE-4E8E-AB8D-07DF77732C1DQ45020798-D5549B5F-0E9D-49BB-8D43-37D17DAB111FQ46522900-B831F748-0858-43BC-80F8-057949BABA6DQ46571224-EBF0AEBF-CFC3-4844-BF39-93AA4A345C6BQ46583313-689DD454-28FF-4C55-A2F4-F189B21149DAQ46587210-73F34121-8330-4106-9508-21406AC5A868Q47133190-E9D626C7-B158-44AC-9F76-36C6C5FAC5B6Q48042089-3480D957-C459-4CDD-9911-5CFAC08890ADQ48053751-23386DA3-CE5A-4903-A9BC-7FFFE67556D2Q48201591-BE60DA8F-F640-4E7F-BBD7-4B2CB76B025CQ48872281-73415EA8-C5E3-4DC2-BC83-D3D968AC422CQ50560247-4B2138FA-EA3E-4152-8ED4-628509BA15E8Q51113043-C1432EEB-D432-4571-8AB8-5E5677EC355DQ51113910-8ADC3DE1-D5A7-4CF3-818A-40511711E059Q52846197-9F108B6E-83E9-4E7D-8379-7E87031D4CADQ52848798-07B404C2-0462-4655-9CCE-6642C1472E55Q53073375-A856C271-CEBE-47CF-BD17-5E6E9F02384CQ53298164-B448FBB2-DB11-4D5B-A47B-80C019BD13B7Q53345930-6377B75F-673D-4C02-83D0-DD6775370179Q53503914-EC8DE5EA-32E6-4E70-AA9E-33817A0C280CQ53536569-76070833-9506-4687-8595-B7720A15667DQ54705088-D650B12A-8180-4CEE-AF16-54412B9F3E69Q56095779-AAF43919-B9F2-4E7B-A984-9309F19F3C3DQ56981112-C1E6ECCE-EA72-493A-BEDF-E846DC10301FQ57963777-7862AF60-6B95-4EEF-A8E4-B3A8AF58E4F9
P2860
Relativistic effects in chemistry: more common than you thought.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Relativistic effects in chemistry: more common than you thought.
@en
Relativistic effects in chemistry: more common than you thought.
@nl
type
label
Relativistic effects in chemistry: more common than you thought.
@en
Relativistic effects in chemistry: more common than you thought.
@nl
prefLabel
Relativistic effects in chemistry: more common than you thought.
@en
Relativistic effects in chemistry: more common than you thought.
@nl
P1476
Relativistic effects in chemistry: more common than you thought.
@en
P2093
Pekka Pyykkö
P356
10.1146/ANNUREV-PHYSCHEM-032511-143755
P577
2012-01-30T00:00:00Z