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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1962 1
1965 1
1966 2
1967 1
1968 1
1970 2
1971 1
1972 1
1973 2
1974 2
1975 15
1976 7
1977 18
1978 7
1979 11
1980 11
1981 9
1982 11
1983 18
1984 8
1985 17
1986 15
1987 13
1988 9
1989 12
1990 16
1991 18
1992 26
1993 14
1994 20
1995 18
1996 19
1997 20
1998 21
1999 24
2000 45
2001 43
2002 43
2003 47
2004 62
2005 68
2006 70
2007 75
2008 88
2009 103
2010 92
2011 90
2012 84
2013 90
2014 82
2015 91
2016 87
2017 109
2018 97
2019 121
2020 111
2021 122
2022 146
2023 126
2024 34

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2,260 results

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Page 1
Improving Few- and Zero-Shot Reaction Template Prediction Using Modern Hopfield Networks.
Seidl P, Renz P, Dyubankova N, Neves P, Verhoeven J, Wegner JK, Segler M, Hochreiter S, Klambauer G. Seidl P, et al. J Chem Inf Model. 2022 May 9;62(9):2111-2120. doi: 10.1021/acs.jcim.1c01065. Epub 2022 Jan 15. J Chem Inf Model. 2022. PMID: 35034452 Free PMC article. Review.
In this study, we introduce a template-based single-step retrosynthesis model based on Modern Hopfield Networks, which learn an encoding of both molecules and reaction templates in order to predict the relevance of templates for a given molecule. The template repres …
In this study, we introduce a template-based single-step retrosynthesis model based on Modern Hopfield Networks, which learn an encoding of …
Zero-Order Catalysis in TAML-Catalyzed Oxidation of Imidacloprid, a Neonicotinoid Pesticide.
Warner GR, Somasundar Y, Weng C, Akin MH, Ryabov AD, Collins TJ. Warner GR, et al. Chemistry. 2020 Jun 18;26(34):7631-7637. doi: 10.1002/chem.202000384. Epub 2020 May 26. Chemistry. 2020. PMID: 32187755
Acetate and oxamate were detected by ion chromatography, suggesting deep oxidation of imidacloprid. Explored at concentrations [2][IMI], the reaction kinetics revealed unusually low kinetic order in 2 (0.1640.006), which is observed alongside the first order …
Acetate and oxamate were detected by ion chromatography, suggesting deep oxidation of imidacloprid. Explored at concentrations [2][IMI], the …
Effects of gas saturation and sparging on sonochemical oxidation activity under different liquid level and volume conditions in 300-kHz sonoreactors: Zeroth- and first-order reaction comparison using KI dosimetry and BPA degradation.
Lee S, Son Y. Lee S, et al. Ultrason Sonochem. 2023 Aug;98:106521. doi: 10.1016/j.ultsonch.2023.106521. Epub 2023 Jul 12. Ultrason Sonochem. 2023. PMID: 37473616 Free PMC article.
The liquid levels and volumes ranged from 5lambda (25 mm, 0.47 L) to 50lambda (250 mm, 4.30 L) and two gas mixtures, Ar:O(2) (75:25) and N(2):O(2) (75:25), were used. Two types of reaction kinetics were observed to quantitatively analyze the sonochemical oxidation react …
The liquid levels and volumes ranged from 5lambda (25 mm, 0.47 L) to 50lambda (250 mm, 4.30 L) and two gas mixtures, Ar:O(2) (75:25) and N(2 …
What makes a reaction network "chemical"?
Müller S, Flamm C, Stadler PF. Müller S, et al. J Cheminform. 2022 Sep 19;14(1):63. doi: 10.1186/s13321-022-00621-8. J Cheminform. 2022. PMID: 36123755 Free PMC article.
BACKGROUND: Reaction networks (RNs) comprise a set X of species and a set [Formula: see text] of reactions [Formula: see text], each converting a multiset of educts [Formula: see text] into a multiset [Formula: see text] of products. ...In terms of structural formul …
BACKGROUND: Reaction networks (RNs) comprise a set X of species and a set [Formula: see text] of reactions [Formula: see text] …
Theories for Electrolyte Effects in CO2 Electroreduction.
Xu A, Govindarajan N, Kastlunger G, Vijay S, Chan K. Xu A, et al. Acc Chem Res. 2022 Feb 15;55(4):495-503. doi: 10.1021/acs.accounts.1c00679. Epub 2022 Feb 2. Acc Chem Res. 2022. PMID: 35107967 Review.
As summarized in the conspectus graphic, the electrolyte influences eCO(2)R activity via a field (epsilon) effect on dipolar (mu) reaction intermediates, changing the proton donor for the multi-step proton-electron transfer reaction, specifically adsorbed anions on …
As summarized in the conspectus graphic, the electrolyte influences eCO(2)R activity via a field (epsilon) effect on dipolar (mu) reactio …
Synthesis and structures of six closely related N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]arylamides, together with an isolated reaction intermediate: order versus disorder, molecular conformations and hydrogen bonding in zero, one and two dimensions.
Sagar BK, Yathirajan HS, Rathore RS, Glidewell C. Sagar BK, et al. Acta Crystallogr C Struct Chem. 2018 Feb 1;74(Pt 2):203-211. doi: 10.1107/S2053229618000657. Epub 2018 Jan 23. Acta Crystallogr C Struct Chem. 2018. PMID: 29400336
In each of N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-iodobenzamide, C(20)H(15)ClINO(2)S, (IV), and N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-methoxybenzamide, C(21)H(18)ClNO(3)S, (V), the molecules are fully ordered, but in N-[3-(2-chlorobenzoyl)-5-ethylthiophen- …
In each of N-[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]-2-iodobenzamide, C(20)H(15)ClINO(2)S, (IV), and N-[3-(2-chlorobenzoyl)-5-ethylthioph …
Zinc-Catalyzed Hydroalkoxylation/Cyclization of Alkynyl Alcohols.
de la Cruz-Martínez F, Martínez de Sarasa Buchaca M, Fernández-Baeza J, Sánchez-Barba LF, Rodríguez AM, Castro-Osma JA, Lara-Sánchez A. de la Cruz-Martínez F, et al. Inorg Chem. 2021 Apr 5;60(7):5322-5332. doi: 10.1021/acs.inorgchem.1c00309. Epub 2021 Mar 15. Inorg Chem. 2021. PMID: 33719419
Scorpionate zinc complexes have been successfully designed as precatalysts for the hydroalkoxylation reaction of alkynyl alcohols under mild reaction conditions. Zinc amide complex 8 has been shown to be an excellent precatalyst for the highly selective intramolecul …
Scorpionate zinc complexes have been successfully designed as precatalysts for the hydroalkoxylation reaction of alkynyl alcohols und …
A Revised Mechanism for the Kinugasa Reaction.
Malig TC, Yu D, Hein JE. Malig TC, et al. J Am Chem Soc. 2018 Jul 25;140(29):9167-9173. doi: 10.1021/jacs.8b04635. Epub 2018 Jul 16. J Am Chem Soc. 2018. PMID: 29966088
Detailed kinetic analysis for the Cu(I)-catalyzed Kinugasa reaction forming beta-lactams has revealed an anomalous overall zero-order reaction profile, due to opposing positive and negative orders in nitrone and alkyne, respectively. Furthermore …
Detailed kinetic analysis for the Cu(I)-catalyzed Kinugasa reaction forming beta-lactams has revealed an anomalous overall zero …
Carboxylic Sulfuric Anhydrides.
Smith CJ, Huff AK, Ward RM, Leopold KR. Smith CJ, et al. J Phys Chem A. 2020 Jan 30;124(4):601-612. doi: 10.1021/acs.jpca.9b09310. Epub 2019 Dec 29. J Phys Chem A. 2020. PMID: 31790225
For the propiolic acid derivative, computed minimum-energy structures are reported for both the anhydride (HCCCOOSO(2)OH) and its precursor complex (HCCCOOH-SO(3)), and additional CCSD(T)/CBS(D-T)//M06-2X/6-311++G(3df,3pd) calculations indicate that, after zero-point energ …
For the propiolic acid derivative, computed minimum-energy structures are reported for both the anhydride (HCCCOOSO(2)OH) and its precursor …
Zero-order ultrasensitivity in the regulation of glycogen phosphorylase.
Meinke MH, Bishop JS, Edstrom RD. Meinke MH, et al. Proc Natl Acad Sci U S A. 1986 May;83(9):2865-8. doi: 10.1073/pnas.83.9.2865. Proc Natl Acad Sci U S A. 1986. PMID: 3458247 Free PMC article.
It has been predicted that, under such a set of conditions, a sensitivity amplification will occur for phosphorylase regulation due to the zero-order ultrasensitivity effect [LaPorte, D. C. & Koshland, D. ...We have studied the cyclic interconversion process usi …
It has been predicted that, under such a set of conditions, a sensitivity amplification will occur for phosphorylase regulation due to the …
2,260 results