密度泛函理论到底有多好？ - Suppr

Suppr

超能文献

Just how good is DFT?

作者信息

Ghosh Abhik

机构信息

Department of Chemistry, University of Tromsø, 9037 Tromsø, Norway.

出版信息

J Biol Inorg Chem. 2006 Sep;11(6):671-3. doi: 10.1007/s00775-006-0134-5. Epub 2006 Jul 13.

DOI:10.1007/s00775-006-0134-5

PMID:16838153

Abstract

摘要

相似文献

Just how good is DFT?

J Biol Inorg Chem. 2006 Sep;11(6):671-3. doi: 10.1007/s00775-006-0134-5. Epub 2006 Jul 13.

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry.

J Biol Inorg Chem. 2006 Sep;11(6):702-11. doi: 10.1007/s00775-006-0138-1. Epub 2006 Jul 5.

Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.

J Chem Phys. 2007 Jan 21;126(3):035102. doi: 10.1063/1.2423010.

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena.

J Biol Inorg Chem. 2006 Sep;11(6):712-24. doi: 10.1007/s00775-006-0135-4. Epub 2006 Jul 14.

Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.

Dalton Trans. 2012 May 21;41(19):5754-68. doi: 10.1039/c2dt12423h. Epub 2012 Mar 21.

Editorial overview: Bioinorganic chemistry: bioinorganic catalysis for renewable energy.

Curr Opin Chem Biol. 2015 Apr;25:vii-viii. doi: 10.1016/j.cbpa.2015.03.001. Epub 2015 Mar 17.

Structural and functional models in molybdenum and tungsten bioinorganic chemistry: description of selected model complexes, present scenario and possible future scopes.

Dalton Trans. 2014 Jun 28;43(24):8990-9003. doi: 10.1039/c4dt00631c.

Editorial overview: bioinorganic chemistry: recent advances in bioinorganic chemistry.

Curr Opin Chem Biol. 2014 Apr;19:vii-ix. doi: 10.1016/j.cbpa.2014.03.016. Epub 2014 Apr 11.

Bioinorganic chemistry in the postgenomic era.

Proc Natl Acad Sci U S A. 2003 Apr 1;100(7):3601-4. doi: 10.1073/pnas.0736657100. Epub 2003 Mar 24.

New approaches for medicinal applications of bioinorganic chemistry.

Curr Opin Chem Biol. 2007 Apr;11(2):115-20. doi: 10.1016/j.cbpa.2007.01.012. Epub 2007 Feb 2.

引用本文的文献

Inverse Photoemission Spectroscopy of Coinage Metal Corroles: Comparison with Solution-Phase Electrochemistry.

ACS Org Inorg Au. 2024 Jun 19;4(5):485-491. doi: 10.1021/acsorginorgau.4c00027. eCollection 2024 Oct 2.

Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid.

J Fluoresc. 2024 Jul 2. doi: 10.1007/s10895-024-03781-y.

Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-Shell Systems.

J Phys Chem A. 2024 May 23;128(20):4138-4149. doi: 10.1021/acs.jpca.4c00788. Epub 2024 May 8.

Spin-phonon coupling and magnetic relaxation in single-molecule magnets.

Chem Soc Rev. 2023 Jul 17;52(14):4567-4585. doi: 10.1039/d2cs00705c.

Rhenium Biscorrole Sandwich Compounds: XAS Evidence for a New Coordination Motif.

Inorg Chem. 2023 Jun 5;62(22):8467-8471. doi: 10.1021/acs.inorgchem.3c00632. Epub 2023 May 23.

The Coordinate Reaction Model: An Obstacle to Interpreting the Emergence of Chemical Complexity.

Chemistry. 2021 Sep 15;27(52):13098-13106. doi: 10.1002/chem.202101562. Epub 2021 Aug 5.

Proton-Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ-Desaturase.

J Am Chem Soc. 2020 Jun 10;142(23):10412-10423. doi: 10.1021/jacs.0c01786. Epub 2020 May 29.

CO, NO and O as Vibrational Probes of Heme Protein Interactions.

Coord Chem Rev. 2013 Jan 15;257(2):511-527. doi: 10.1016/j.ccr.2012.05.008. Epub 2012 Jun 6.

Theoretical investigations on the hydrolysis pathway of tin verdoheme complexes: elucidation of tin's ring opening inhibition role.

J Mol Model. 2009 Nov;15(11):1299-315. doi: 10.1007/s00894-009-0495-0. Epub 2009 Apr 17.

Density functional localized orbital corrections for transition metals.

J Chem Phys. 2008 Oct 28;129(16):164108. doi: 10.1063/1.2974101.

本文引用的文献

High-level ab initio calculations on the energetics of low-lying spin states of biologically relevant transition metal complexes: a first progress report.

Curr Opin Chem Biol. 2003 Feb;7(1):113-24. doi: 10.1016/s1367-5931(02)00023-6.

文献AI研究员

20分钟写一篇综述，助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型，支持多种主流文档格式。

立即体验