相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Performance of Density Functional Theory for Second Row (4d) Transition Metal Thermochemistry
Marie L. Laury et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
CO-Induced Methyl Migration in a Rhodium Thiophosphoryl Pincer Complex and Its Comparison with Phosphine-Based Complexes: The Divergent Effects of S and P Donor Ligands
Michael Montag et al.
ORGANOMETALLICS (2013)
The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase
Yury Minenkov et al.
DALTON TRANSACTIONS (2012)
Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?
Wenzhen Lai et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Hybrid NCS palladium pincer complexes of thiophosphorylated benzaldimines and their ketimine analogs
Diana V. Aleksanyan et al.
JOURNAL OF ORGANOMETALLIC CHEMISTRY (2012)
Electron Structure of Arx′ZnZnArx′ (Arx′ = C6H3-2, 6-(C6H5)2) Determined from ELF and NBO Data: Effects of Hydrogen/Sodium Atoms on Zn-Zn Interactions
Xiaoyan Li et al.
ORGANOMETALLICS (2012)
Catalysis by Palladium Pincer Complexes
Nicklas Selander et al.
CHEMICAL REVIEWS (2011)
Symmetrical and unsymmetrical pincer complexes with group 10 metals: synthesis via aryl C-H activation and some catalytic applications
Jun-Long Niu et al.
DALTON TRANSACTIONS (2011)
Mechanisms of Reductive Eliminations in Square Planar Pd(II) Complexes: Nature of Eliminated Bonds and Role of trans Influence
P. K. Sajith et al.
INORGANIC CHEMISTRY (2011)
Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Atoms-in-Molecules Dual Functional Analysis of Weak to Strong Interactions
Waro Nakanishi et al.
CURRENT ORGANIC CHEMISTRY (2010)
Mononuclear versus dinuclear palladacycles derived from 1,3-bis(N,N-dimethylaminomethyl)benzene: Structures and catalytic activity
Bian-Bian Liu et al.
INORGANIC CHEMISTRY COMMUNICATIONS (2010)
Recent Advances in the Use of Unsymmetrical Palladium Pincer Complexes
Moreno I et al.
CURRENT ORGANIC CHEMISTRY (2009)
Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study
Nicolas Sieffert et al.
INORGANIC CHEMISTRY (2009)
Computational DFT Study of Ruthenium Tetracarbonyl Polymer
Mika Niskanen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Metal-Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT
Yury Minenkov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Topological Analysis of the Electron Density in the N-Heterocyclic Carbene Triruthenium Cluster [Ru3(μ-H)2(μ3-MeImCH)(CO)9] (Me2IM=1,3-dimethylimidazol-2-ylidene)
Javier A. Cabeza et al.
ORGANOMETALLICS (2009)
Catalytic performance of symmetrical and unsymmetrical sulfur-containing pincer complexes: Synthesis and tandem catalytic activity of the first PCS-pincer palladium complex
Marcella Gagliardo et al.
CHEMISTRY-A EUROPEAN JOURNAL (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
X-ray and NMR study of the structural features of SCS-pincer metal complexes of the group 10 triad
Cornelis A. Kruithof et al.
ORGANOMETALLICS (2008)
Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism
Sergio Pascual et al.
TETRAHEDRON (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Geometries of second-row transition-metal complexes from density-functional theory
Mark P. Waller et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation:: Substituent effects
Domingo Garcia-Cuadrado et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Geometries of transition-metal complexes from density-functional theory
Michael Buehl et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
A rhodium complex with one (RhC)-C-...-C and one (RhH)-H-...-C agostic bond
SK Brayshaw et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2006)
The potential of palladacycles: More than just precatalysts
J Dupont et al.
CHEMICAL REVIEWS (2005)
Ellipticity:: A convenient tool to characterize electrocyclic reactions
CS López et al.
CHEMISTRY-A EUROPEAN JOURNAL (2005)
High-turnover palladium catalysts in cross-coupling and Heck chemistry: A critical overview
V Farina
ADVANCED SYNTHESIS & CATALYSIS (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Chemical bonding in transition metal carbonyl clusters: complementary analysis of theoretical and experimental electron densities.
P Macchi et al.
COORDINATION CHEMISTRY REVIEWS (2003)
From weak to strong interactions:: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X-H•••F-Y systems
E Espinosa et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The trans-chlorometalation of hetero-substituted alkynes:: A facile entry to unsymmetrical palladium YCY′ (Y, Y′ = NR2, PPh2, OPPh2, and SR) pincer complexes
G Ebeling et al.
ORGANOMETALLICS (2002)
The Cambridge Structural Database: a quarter of a million crystal structures and rising
FH Allen
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)
分享论文
