About: The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

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About: The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems Goto Sponge NotDistinct Permalink

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article by Per Åke Malmqvist et al published 28 May 2008 in Journal of Chemical Physics

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rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 2008 (uk) im Mai 2008 veröffentlichter wissenschaftlicher Artikel (de) article by Per Åke Malmqvist et al published 28 May 2008 in Journal of Chemical Physics (en)
publication date	wds:Q57250494-8DA0A8A9-0335-483F-A9A1-CB8FEC1517D6
publication date	2008-05-28 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57250494-E926B97B-7349-4302-B032-87968F98B22D
language of work or name	English
cites work	wds:Q57250494-006AA35D-9F0D-4469-8C1D-165B9219656F wds:Q57250494-0E178C2C-6D7B-44C0-84D2-6DD145C6C271 wds:Q57250494-1D4B68D8-048E-4F95-A9C7-86DFA7B1EB45 wds:Q57250494-29DCAAB9-829E-4F4D-8872-2946ABB7A9CA wds:Q57250494-3C37BCDB-453E-4021-B9CF-15EE7EE348FB wds:Q57250494-41E3C873-5AB9-4BE2-BBEB-675D1BFEA1B5 wds:Q57250494-4414AD40-6803-4218-8D7A-343892293EED wds:Q57250494-4B56A972-2050-4B25-B6A7-9E49A822E244 wds:Q57250494-5CFDBDEE-4490-478E-8F09-C0442D409FCE wds:Q57250494-5E6F40A4-43BC-423A-9EA4-AF1E700A579F wds:Q57250494-6A6C030C-31A6-41DA-AAB1-8407991F06DE wds:Q57250494-6B45671D-AC02-4CD5-BA83-ED0D4681E748 wds:Q57250494-6E1A7BC1-9834-422D-BB65-A05778316136 wds:Q57250494-6E1D83CE-4065-463C-B5F9-1582BD8A194B wds:Q57250494-6EB81EA8-FBC5-49A9-9857-0D77A6C61562 wds:Q57250494-71D6EDB3-727F-4FF1-A76F-B039393A63F8 wds:Q57250494-792210F8-2D02-4CA2-B9B9-05E327AB08D0 wds:Q57250494-822446F8-E2A3-49D3-A4FE-44F9262C5782 wds:Q57250494-AA6743B4-C5AA-4CDD-B096-A0FEAC15597A wds:Q57250494-AEDD7F9E-2E1E-44A9-8F68-2CBCC9EB3386 wds:Q57250494-B1F9211D-0DBE-400A-B9F1-A57C3F0D6B90 wds:Q57250494-B4454907-CCC1-4FCC-8C3C-37B36760B423 wds:Q57250494-C21044E1-7973-4B2B-B5DD-45496A7A7329 wds:Q57250494-D243A639-A55C-4AD9-BDF3-240313886D87 wds:Q57250494-D4B342A9-8375-4A7B-8BDF-E4E8EA6235D2 wds:Q57250494-D6053648-D3A4-4B67-BE7D-9FE8D2042CC8 wds:Q57250494-D812911E-CD77-434A-A80E-B7891035D319 wds:Q57250494-DBE713A7-DC89-457E-88EF-EA915EB61D45 wds:Q57250494-F80F4153-93E3-4518-B674-3ACCD4FF3541
cites work	Reactivity of dioxygen-copper systems The construction and interpretation of MCSCF wavefunctions Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Density-functional thermochemistry. III. The role of exact exchange Density-functional exchange-energy approximation with correct asymptotic behavior The coordination of uranyl in water: a combined quantum chemical and molecular simulation study Variable character of O-O and M-O bonding in side-on (eta(2)) 1:1 metal complexes of O2. Mononuclear Cu-O2 complexes: geometries, spectroscopic properties, electronic structures, and reactivity Enzymatic C–H activation by metal–superoxo intermediates Bis(mu-oxo)dimetal "diamond" cores in copper and iron complexes relevant to biocatalysis Mononuclear copper active-oxygen complexes Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes Recent advances in transition metal catalyzed oxidation of organic substrates with molecular oxygen The copper-enzyme family of dopamine beta-monooxygenase and peptidylglycine alpha-hydroxylating monooxygenase: resolving the chemical pathway for substrate hydroxylation Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond Electronic structure contributions to function in bioinorganic chemistry. Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu−O2Adducts Multiconfigurational quantum chemical methods for molecular systems containing actinides Ab Initio Characterization of the Isomerism between the μ-η2:η2-Peroxo- and Bis(μ-oxo)dicopper Cores Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters. Theoretical Models on the Cu2O2Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of O2with Cu Validation of density functional modeling protocols on experimental bis(μ-oxo)/μ-η2:η2-peroxo dicopper equilibria The role of radicals in metal-assisted oxygenation reactions The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2Models How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model Models for dioxygen activation by the CuB site of dopamine β-monooxygenase and peptidylglycine α-hydroxylating monooxygenase
author name string	wds:Q57250494-2B85E6D5-4E22-42F8-939B-97EACA192D35 wds:Q57250494-F2D13689-6B5E-470F-B946-8C0E8D686E04
author name string	Abdul Rehaman Moughal Shahi Per Åke Malmqvist
rdfs:label	The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (en) The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (nl)
skos:prefLabel	The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (en) The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (nl)
name	The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (en) The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (nl)
author	wds:Q57250494-09B8CDC3-8853-4326-9615-5A25F6FBF25A wds:Q57250494-21D66BB3-8F5A-4771-9A06-FC8E4819E159 wds:Q57250494-9A4A07F9-DFF7-4285-95D3-11231F585230
author	Christopher Cramer Laura Gagliardi Kristine Pierloot
title	wds:Q57250494-B788DF38-94BE-417F-89EB-3DE1AADFCB8F
title	The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems (en)
page(s)	wds:Q57250494-355540B8-F39E-4618-9646-845C80C93033
page(s)	204109
instance of	wds:Q57250494-D741D668-D6F8-404F-BC22-4527F287ED16
instance of	scholarly article
main subject	wds:Q57250494-DC74CC06-2F63-4130-9500-85429159706B
main subject	perturbation theory
PubMed ID	wds:Q57250494-F9223BE7-0EE1-491B-A32F-91B037FF149E
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/18513012
PubMed ID	18513012
published in	wds:Q57250494-04F269F2-59F2-4225-9A5B-CB3174522FC9
published in	Journal of Chemical Physics
issue	wds:Q57250494-CFB22741-3522-4F0D-BFA8-79862264D068
volume	wds:Q57250494-B3AF6180-74AF-4BBA-A374-C30AA7FD1C03
issue	20
volume	128

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