The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
出版年份 2014 全文链接
标题
The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’
作者
关键词
-
出版物
ChemistryOpen
Volume 3, Issue 5, Pages 177-189
出版商
Wiley
发表日期
2014-09-05
DOI
10.1002/open.201402017
参考文献
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。- Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex
- (2014) Jonathon Witte et al. JOURNAL OF CHEMICAL PHYSICS
- Metallophilic interactions from dispersion-corrected density-functional theory
- (2014) Alberto Otero-de-la-Roza et al. JOURNAL OF CHEMICAL PHYSICS
- Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
- (2014) R. Peverati et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods
- (2014) Manoj K. Kesharwani et al. THEORETICAL CHEMISTRY ACCOUNTS
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
- (2013) Tobias Risthaus et al. Journal of Chemical Theory and Computation
- Corrected small basis set Hartree-Fock method for large systems
- (2013) Rebecca Sure et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles.
- (2013) Christophe Werlé et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electron-Deficient η1-Indenyl,η3-allylpalladium(II) Complexes Stabilized by Fluxional Non-covalent Interactions
- (2013) Christophe Werlé et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason
- (2013) Jonas Moellmann et al. ORGANOMETALLICS
- Assessing the Accuracy of M06-L Organometallic Thermochemistry
- (2013) Dmitry G. Gusev ORGANOMETALLICS
- Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase
- (2013) Stefan Grimme et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
- (2013) Marc Steinmetz et al. ChemistryOpen
- Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems
- (2012) Stephan Ehrlich et al. ACCOUNTS OF CHEMICAL RESEARCH
- Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
- (2012) Stefan Grimme CHEMISTRY-A EUROPEAN JOURNAL
- Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo
- (2012) Stefan Grimme CHEMPHYSCHEM
- The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils
- (2012) Wissam Iali et al. DALTON TRANSACTIONS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?
- (2012) Runhua Kang et al. Journal of Chemical Theory and Computation
- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- (2012) Aleksandr V. Marenich et al. Journal of Chemical Theory and Computation
- Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
- (2012) Holger Kruse et al. JOURNAL OF ORGANIC CHEMISTRY
- Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
- (2012) Dimitrios G. Liakos et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Spin-component-scaled electron correlation methods
- (2012) Stefan Grimme et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Explicitly Correlated Electrons in Molecules
- (2011) Christof Hättig et al. CHEMICAL REVIEWS
- Multireference Nature of Chemistry: The Coupled-Cluster View
- (2011) Dmitry I. Lyakh et al. CHEMICAL REVIEWS
- Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
- (2011) Péter G. Szalay et al. CHEMICAL REVIEWS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
- (2011) Michael S. Marshall et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
- (2011) Waldemar Hujo et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- The COSMO and COSMO-RS solvation models
- (2011) Andreas Klamt Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os → Cr and Os → W Adducts
- (2010) Stefan Grimme et al. INORGANIC CHEMISTRY
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Significant van der Waals Effects in Transition Metal Complexes
- (2010) Per E. M. Siegbahn et al. Journal of Chemical Theory and Computation
- Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?
- (2010) Frank Neese et al. Journal of Chemical Theory and Computation
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections
- (2010) Tomáš Bučko et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Revealing Noncovalent Interactions
- (2010) Erin R. Johnson et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
- (2010) Robert Huenerbein et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative
- (2010) Jonas Moellmann et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Accurate Theoretical Chemistry with Coupled Pair Models
- (2009) Frank Neese et al. ACCOUNTS OF CHEMICAL RESEARCH
- Reaction of a Metallamacrocycle Leading to a Mercury(II)⋅⋅⋅Palladium(II)⋅⋅⋅Mercury(II) Interaction
- (2009) Sagar Sharma et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Unsupported Au(i)⋯Cu(i) interactions: influence of nitrile ligands and aurophilicity on the structure and luminescence
- (2009) Eduardo J. Fernández et al. DALTON TRANSACTIONS
- Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study†
- (2009) Nicolas Sieffert et al. INORGANIC CHEMISTRY
- Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers
- (2009) Noa Marom et al. Journal of Chemical Theory and Computation
- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
- (2009) Aleksandr V. Marenich et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Noncovalent Metal−Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System
- (2009) Tobias Schwabe et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The Cr−Mn Interaction insyn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: A Non-Covalent Metal−Metal Bond
- (2009) Isabella Hyla-Kryspin et al. ORGANOMETALLICS
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- A comparison of metallophilic interactions in group 11[X–M–PH 3 ] n ( n = 2–3) complex halides (M = Cu, Ag, Au; X = Cl, Br, I) from density functional theory
- (2008) Behnam Assadollahzadeh et al. CHEMICAL PHYSICS LETTERS
- METALLOPHILIC INTERACTIONS IN DOUBLE SALTS: TOWARD 1D METAL ATOM CHAINS
- (2008) Linda H. Doerrer COMMENTS ON INORGANIC CHEMISTRY
- Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
- (2008) Edward G. Hohenstein et al. Journal of Chemical Theory and Computation
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started