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Computational prediction of small-molecule catalysts.小分子催化剂的计算预测
Nature. 2008 Sep 18;455(7211):309-13. doi: 10.1038/nature07368.
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[Palladium and organic synthesis: a useful meeting rewarded].[钯与有机合成：一场收获颇丰的会议]
Med Sci (Paris). 2010 Dec;26(12):1099-101. doi: 10.1051/medsci/201026121099.
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[The palladium, a magic catalyst for the chemists].[钯，化学家的神奇催化剂]
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[Nobel Prize in chemistry 2024: David Baker, Demis Hassabis et John M. Jumper. The revolution of artificial intelligence in structural biology].[2024年诺贝尔化学奖：大卫·贝克、迪米斯·哈萨比斯和约翰·M·贾姆珀。结构生物学中人工智能的革命]
Med Sci (Paris). 2025 Apr;41(4):367-373. doi: 10.1051/medsci/2025060. Epub 2025 Apr 28.
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Warren L. DeLano 21 June 1972-3 November 2009.沃伦·L·德拉诺 1972年6月21日 - 2009年11月3日。
Nat Struct Mol Biol. 2009 Dec;16(12):1202-3. doi: 10.1038/nsmb1209-1202.
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Paul von Ragué Schleyer 75th birthday Festschrift.保罗·冯·拉盖·施莱耶 75 岁生日纪念文集。
J Mol Model. 2006 Jul;12(5):529-747. doi: 10.1007/s00894-006-0119-x.
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Biomolecular Recognition and Reactivity: Special issue in honour of Professor Ian Hillier.生物分子识别与反应性：纪念伊恩·希利尔教授的特刊。
J Mol Graph Model. 2005 Oct;24(2):81-165. doi: 10.1016/j.jmgm.2005.08.006.
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An early history of the molecular modeling industry.分子模拟行业的早期历史。
Drug Discov Today. 2008 Aug;13(15-16):659-64. doi: 10.1016/j.drudis.2008.03.012. Epub 2008 Apr 28.
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Herbert A. Hauptman (1917-2011).赫伯特·A·豪普特曼（1917 - 2011）。
Acta Crystallogr A. 2012 Mar;68(Pt 2):305-6. doi: 10.1107/S0108767312004011. Epub 2012 Feb 16.
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Stochastic Simulation of Biochemical Systems: In Memory of Dan T. Gillespie's contributions.生化系统的随机模拟：纪念丹·T·吉莱斯皮的贡献。
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Large language model guided automated reaction pathway exploration.大语言模型引导的自动反应途径探索
Commun Chem. 2025 Aug 24;8(1):255. doi: 10.1038/s42004-025-01630-y.
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Unveiling Unusual Reactivity of SO and Unusual Type of S-X Long Bonds.揭示SO的异常反应性及S-X长键的异常类型。
Inorg Chem. 2025 Jul 21;64(28):14684-14692. doi: 10.1021/acs.inorgchem.5c02435. Epub 2025 Jul 8.
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Machine-Learning-Based Design of Metallocene Catalysts for Controlled Olefin Copolymerization.基于机器学习的用于可控烯烃共聚的茂金属催化剂设计
Chemistry. 2025 Jun 6;31(32):e202500316. doi: 10.1002/chem.202500316. Epub 2025 May 7.
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Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation.模型选择和构象效应对计算机辅助筛选活动描述符的影响：铑催化丙烯酸酯氢化的案例研究
J Phys Chem C Nanomater Interfaces. 2024 May 2;128(19):7987-7998. doi: 10.1021/acs.jpcc.4c01631. eCollection 2024 May 16.
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Connecting the complexity of stereoselective synthesis to the evolution of predictive tools.将立体选择性合成的复杂性与预测工具的发展联系起来。
Chem Sci. 2025 Jan 23;16(9):3832-3851. doi: 10.1039/d4sc07461k. eCollection 2025 Feb 26.
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An unusual chiral-at-metal mechanism for BINOL-metal asymmetric catalysis.联萘酚-金属不对称催化中一种不同寻常的金属手性中心机制。
Nat Commun. 2025 Jan 16;16(1):735. doi: 10.1038/s41467-025-56000-y.
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Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis.催化（有机）催化：机器学习在对映选择性有机催化中的应用趋势
Beilstein J Org Chem. 2024 Sep 10;20:2280-2304. doi: 10.3762/bjoc.20.196. eCollection 2024.
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Biomimetic Frustrated Lewis Pair Catalysts for Hydrogenation of CO to Methanol at Low Temperatures.用于低温下将CO加氢转化为甲醇的仿生受阻路易斯对催化剂。
ACS Org Inorg Au. 2024 Jan 31;4(2):258-267. doi: 10.1021/acsorginorgau.3c00064. eCollection 2024 Apr 3.
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On Accelerating Substrate Optimization Using Computational Gibbs Energy Barriers: A Numerical Consideration Utilizing a Computational Data Set.关于使用计算吉布斯能垒加速底物优化：利用计算数据集的数值考量
ACS Omega. 2024 Jan 29;9(6):7123-7131. doi: 10.1021/acsomega.3c09066. eCollection 2024 Feb 13.
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Enhancing the photocatalytic upcycling of polystyrene to benzoic acid: a combined computational-experimental approach for acridinium catalyst design.增强聚苯乙烯光催化升级循环转化为苯甲酸：一种用于吖啶鎓催化剂设计的计算与实验相结合的方法
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本文引用的文献
1
Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules.基准测试用于中性和离子有机分子水溶剂化自由能的导体类似极化连续体模型 (CPCM)。
J Chem Theory Comput. 2005 Jan;1(1):70-7. doi: 10.1021/ct049977a.
2
Origin of enantioselection in Hetero-Diels-Alder reactions catalyzed by naphthyl-TADDOL.萘基-TADDOL催化的杂环狄尔斯-阿尔德反应中对映选择性的起源
Org Lett. 2008 Jul 3;10(13):2749-52. doi: 10.1021/ol800875k. Epub 2008 May 29.
3
The mechanism of the rhodium(I)-catalyzed [2 + 2 + 1] carbocyclization reaction of dienes and CO: a computational study.铑（I）催化二烯与一氧化碳的[2 + 2 + 1]碳环化反应机理：一项计算研究
J Am Chem Soc. 2008 Apr 30;130(17):5821-30. doi: 10.1021/ja800856p. Epub 2008 Apr 2.
4
Kemp elimination catalysts by computational enzyme design.通过计算酶设计获得的肯普消除催化剂。
Nature. 2008 May 8;453(7192):190-5. doi: 10.1038/nature06879. Epub 2008 Mar 19.
5
De novo computational design of retro-aldol enzymes.逆向羟醛缩合酶的从头计算设计
Science. 2008 Mar 7;319(5868):1387-91. doi: 10.1126/science.1152692.
6
Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: development and application of a rapid and accurate program based on organic principles.迈向预测不对称反应立体化学结果的计算工具：基于有机原理的快速准确程序的开发与应用
Angew Chem Int Ed Engl. 2008;47(14):2635-8. doi: 10.1002/anie.200704774.
7
Origins of differences in reactivities of alkenes, alkynes, and allenes in [Rh(CO)2Cl]2-catalyzed (5 + 2) cycloaddition reactions with vinylcyclopropanes.[Rh(CO)₂Cl]₂催化的乙烯基环丙烷与烯烃、炔烃和丙二烯发生(5 + 2)环加成反应时反应活性差异的起源。
J Am Chem Soc. 2008 Feb 27;130(8):2378-9. doi: 10.1021/ja076444d. Epub 2008 Feb 2.
8
Density functionals with broad applicability in chemistry.在化学领域具有广泛适用性的密度泛函。
Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.
9
Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides.计算研究主导的有机催化剂设计：一种用于环氧化物加成反应的新型高活性脲基催化剂。
J Org Chem. 2008 Feb 1;73(3):948-56. doi: 10.1021/jo702154m. Epub 2008 Jan 4.
10
A computationally designed Rh(I)-catalyzed two-component [5+2+1] cycloaddition of ene-vinylcyclopropanes and CO for the synthesis of cyclooctenones.一种通过计算设计的铑（I）催化的烯基环丙烷与一氧化碳的双组分[5+2+1]环加成反应合成环辛烯酮。
J Am Chem Soc. 2007 Aug 22;129(33):10060-1. doi: 10.1021/ja072505w. Epub 2007 Jul 27.
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