About: Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru

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article by Anant D. Kulkarni & Donald Truhlar published 12 July 2011 in Journal of Chemical Theory and Computation

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в липні 2011 (uk) article scientifique publié en 2011 (fr) im Juli 2011 veröffentlichter wissenschaftlicher Artikel (de) article by Anant D. Kulkarni & Donald Truhlar published 12 July 2011 in Journal of Chemical Theory and Computation (en)
publication date	wds:Q57402029-8F13ED3E-F323-462F-AFE7-9F1239C93E69
publication date	2011-07-12 00:00:00Z (xsd:dateTime)
rdfs:label	Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (en) Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (nl)
skos:prefLabel	Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (en) Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (nl)
name	Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (en) Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (nl)
author	wds:Q57402029-593B6D2E-E608-4B08-88D5-743E8DC4E8CD wds:Q57402029-CB03BCC7-9646-4D30-95BF-02D4A3D997E3
author	Donald Truhlar Anant D. Kulkarni
title	wds:Q57402029-2DAFD1FA-A493-4560-94DF-3094B7BB7D5F
title	Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru (en)
page(s)	wds:Q57402029-B06B6AF3-87ED-434D-8F7A-67092D54C6BF
page(s)	2325-2332
instance of	wds:Q57402029-BBCF273D-39E7-4351-BAE3-469914E76316
instance of	scholarly article
main subject	wds:Q57402029-18108842-8E54-4FFB-BAEE-6A9471A43A53 wds:Q57402029-90D58EBF-DDB5-41CF-AB5E-529922386663
main subject	perturbation theory density functional theory
PubMed ID	wds:Q57402029-522CF3E1-7E5A-4F0C-9185-0E4ADFE00AF2
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/26606500
PubMed ID	26606500
published in	wds:Q57402029-ABBF4951-FD68-4CF7-82C7-FC0F7AAEDAA4
published in	Journal of Chemical Theory and Computation
issue	wds:Q57402029-CA2CBFFE-3270-4267-A714-02DC68D982E2
volume	wds:Q57402029-DC87B04C-BE2E-41A6-A848-F5B31B675101
issue	7
volume	7
DOI	wds:Q57402029-974DF829-75C8-4AAA-B9CC-F62989862A24
DOI	http://dx.doi.org/10.1021/CT200188N
DOI	10.1021/CT200188N
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402029
is cites work of	Z-Selectivity in olefin metathesis with chelated Ru catalysts: computational studies of mechanism and selectivity Origins of initiation rate differences in ruthenium olefin metathesis catalysts containing chelating benzylidenes Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes. A comprehensive study of olefin metathesis catalyzed by Ru-based catalysts Analysis of potential molecular catalysts for the hydroamination of ethylene with ammonia: a DFT study with [Ir(PCP)] and [Ir(PSiP)] complexes Differences between the elimination of early and late transition metals: DFT mechanistic insights into the titanium-catalyzed synthesis of pyrroles from alkynes and diazenes Exploring the decomposition pathways of iron asymmetric transfer hydrogenation catalysts Decomposition pathways of Z-selective ruthenium metathesis catalysts Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study. Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules Ligand-based molecular recognition and dioxygen splitting: an endo epoxide ending. Comparative assessment of density functional methods for evaluating essential parameters to simulate SERS spectra within the excited state energy gradient approximation. A molecular modeling study of the changes of some steric properties of the precatalysts during the olefin metathesis reaction. Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods Low Activation Barriers in N2Reduction with H2at Ruthenium Pincer Complexes Induced by Ligand Cooperativity: A Computational Study Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis. Mechanism and Diastereoselectivity of [3+3] Cycloaddition between Enol Diazoacetate and Azomethine Imine Catalyzed by Dirhodium Tetracarboxylate: A Theoretical Study
is cites work of	wds:Q42131335-5CF25B6A-4086-4E41-AF87-DBDC60D65F2C wds:Q44949189-F6E86C63-F54F-4C21-9220-9502E9CAD2A4 wds:Q55190923-0EE61CD9-1515-4A9B-BFE0-15F843640895 wds:Q37724920-393E0987-4013-4569-8485-86B3C3D19B7D wds:Q46904213-BBF4E053-C98C-41ED-B2ED-4D456E93E849 wds:Q46762287-755EA31B-0C62-48BF-ADDF-F8455DB25059 wds:Q46817613-0FF49613-B736-4354-BA07-AFAE78F0B7E7 wds:Q53842310-3F149E07-3BF8-464B-B789-E04B6D4BD710 wds:Q36034138-72E4BC34-972F-47E1-A1B9-E19C506A81B3 wds:Q60244161-B60479F7-4C92-46C8-99F9-5A5119378814 wds:Q41442383-01391196-3A26-46FA-92DA-4840357DF900 wds:Q46601225-D059970D-2981-4F26-8691-511820225D34 wds:Q64028098-EAE318FA-C865-44B4-9A41-6D6D0651F163 wds:Q62664457-00B30AC2-A965-4A69-8F9D-3696AC2376A6 wds:Q46241422-CAC7154E-F6C4-48A6-B1F9-F1E4D6CDB4D3 wds:Q48947803-EC38F329-2866-4C0D-AFAC-0EDCD5610B14 wds:Q49169360-7C9082F7-203D-4B80-B82B-9A774CE6E595 wds:Q51323155-71CF1766-EC7F-467C-ADEF-93D62706DDD7

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