Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s

Authors:	Marcel J de Groot Remco WA Havenith H Maarten Vinkers Renate Zwaans Nico PE Vermeulen Joop H van Lenthe

Institution:	(1) Leiden/Amsterdam Center for Drug Research (LACDR), Division of Molecular Toxicology Department of Pharmacochemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands;(2) Leiden/Amsterdam Center for Drug Research (LACDR), Division of Medicinal Chemistry, Department of Pharmacochemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands;(3) Theoretical Chemistry Group, Utrecht University, Padualaan 14, 3584 CD Utrecht, The Netherlands

Abstract:

Keywords:	Hartree-Fock open shell spin states
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