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35274635 | Parameter free evaluation of SN2 reaction rates for halide substitution in halomethane. | 2022 Mar 23 |
1 |
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35384955 | The reaction of acetaldehyde, glyoxal, and ammonia to yield 2-methylimidazole: thermodynamic and kinetic analyses of the mechanism. | 2022 Apr 20 |
1 |
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35582984 | Investigating the competing E2 and SN2 mechanisms for the microsolvated HO-(H2O)n=0-4 + CH3CH2X (X = Cl, Br, I) reactions. | 2022 Jun 1 |
6 |
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33418478 | Europium(III) complex fluorescent sensor for dual channel recognition of Sn2+ and Cu2+ ions in water. | 2021 Apr 5 |
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33502190 | Computational Investigation into the Mechanistic Features of Bromide-Catalyzed Alcohol Oxidation by PhIO in Water. | 2021 Feb 5 |
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32668925 | Solvent reaction coordinate for an SN2 reaction. | 2020 Jul 14 |
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30676756 | Understanding Competition of Polyalcohol Dehydration Reactions in Hot Water. | 2019 Feb 21 |
1 |
| 8 |
31246023 | QM/MM Calculations for the Cl- + CH3Cl SN2 Reaction in Water Using CM5 Charges and Density Functional Theory. | 2019 Jul 11 |
2 |
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29306291 | Dynamic exit-channel pathways of the microsolvated HOO-(H2O) + CH3Cl SN2 reaction: Reaction mechanisms at the atomic level from direct chemical dynamics simulations. | 2018 Jan 7 |
5 |
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30157632 | Catalytic Reaction Mechanism in Native and Mutant Catechol- O-methyltransferase from the Adaptive String Method and Mean Reaction Force Analysis. | 2018 Sep 27 |
1 |
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30444620 | Competition of F/OH-Induced SN2 and Proton-Transfer Reactions with Increased Solvation. | 2018 Dec 13 |
2 |
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28394615 | Steric Effects of Solvent Molecules on SN2 Substitution Dynamics. | 2017 Apr 20 |
1 |
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27126610 | Electronic Structure Theory Study of the Microsolvated F(-)(H2O) + CH3I SN2 Reaction. | 2016 May 26 |
2 |
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27940912 | Kinetic isotope effects reveal early transition state of protein lysine methyltransferase SET8. | 2016 Dec 27 |
1 |
| 15 |
25837687 | Origin of Enhanced Reactivity of a Microsolvated Nucleophile in Ion Pair SN2 Reactions: The Cases of Sodium p-Nitrophenoxide with Halomethanes in Acetone. | 2015 Apr 30 |
1 |
| 16 |
26133429 | Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment. | 2015 Jun 28 |
3 |
| 17 |
26178088 | Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. | 2015 Jul 14 |
1 |
| 18 |
25121958 | Transition-state structure for the quintessential SN2 reaction of a carbohydrate: reaction of α-glucopyranosyl fluoride with azide ion in water. | 2014 Sep 3 |
1 |
| 19 |
23534338 | Exit channel dynamics in a micro-hydrated SN2 reaction of the hydroxyl anion. | 2013 Aug 29 |
2 |
| 20 |
18795240 | Lipase-catalyzed reactions at interfaces of two-phase systems and microemulsions. | 2009 Sep |
2 |
| 21 |
26609818 | A DFT Study of the Kinetic Isotope Effects on the Competing SN2 and E2 Reactions between Hypochlorite Anion and Ethyl Chloride. | 2009 Jan 13 |
1 |
| 22 |
17266358 | Chemoselective nucleophilic fluorination induced by selective solvation of the SN2 transition state. | 2007 Feb 22 |
1 |
| 23 |
17530724 | [(NHC)AuI]-catalyzed formation of conjugated enones and enals: an experimental and computational study. | 2007 |
1 |
| 24 |
17029445 | Direct ab initio molecular dynamics study on a microsolvated SN2 reaction of OH-(H2O) with CH3Cl. | 2006 Oct 7 |
2 |
| 25 |
16851554 | A coupled reference interaction site model/molecular dynamics study of the potential of mean force curve of the SN2 Cl- + CH3Cl reaction in water. | 2005 Mar 17 |
1 |
| 26 |
12610210 | Comparison of formation of reactive conformers for the SN2 displacements by CH3CO2- in water and by Asp124-CO2- in a haloalkane dehalogenase. | 2003 Mar 4 |
1 |
| 27 |
12929387 | Non-steady-state kinetic study of the SN2 reaction between p-nitrophenoxide ion and methyl iodide in aprotic solvents containing water. Evidence for a 2-step mechanism. | 2003 Jan 7 |
2 |
| 28 |
12602343 | Membrane water-penetration profiles from spin labels. | 2002 Dec |
1 |
| 29 |
11349907 | The reaction rate constant of chlorine nitrate hydrolysis. | 2001 Apr 17 |
1 |
| 30 |
10049533 | Effects of Amine Oxide Surfactants on Reactions of Bromide and Hydroxide Ions with Methylnaphthalene-2-Sulfonate. | 1999 Mar 15 |
1 |
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7836427 | Phase transition behavior and molecular structures of monounsaturated phosphatidylcholines. Calorimetric studies and molecular mechanics simulations. | 1995 Feb 3 |
1 |
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26185965 | Activation to the transition state: reactant and solvent energy flow for a model SN2 reaction in water. | 1991 Jan |
1 |
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7287710 | Autoxidation of oxymyoglobin. A nucleophilic displacement mechanism. | 1981 Oct 25 |
1 |