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  1. 81
    “…We show that SolventNet can predict reaction rates for additional reactants and solvent systems an order of magnitude faster than prior simulation methods. …”
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    Fast predictions of liquid-phase acid-catalyzed reaction rates using molecular dynamics simulations and convolutional neural networks
  2. 82
    por Kennedy, Ivan R., Hodzic, Migdat
    Publicado 2021
    “…This yields algorithms for estimating chemical reaction rates and positions of equilibrium. All properties of state including entropy, work potential as Helmholtz and Gibbs energies, and activated transition state reaction rates can be estimated, using easily accessible molecular properties, such as atomic weights, bond lengths, moments of inertia, and vibrational frequencies. …”
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    Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties
  3. 83
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    An Organogermanium Compound Enhances the Initial Reaction Rate of Alkaline Isomerization of an Aldose into a Ketose through Enediol Complex Formation
  4. 84
    “…We calculated the turnover number (TON) for each of the four reaction steps based on a revised absolute reaction rate theory, which became applicable to soft matter reactions. …”
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    Theoretical Study on the Kinetics of the Rubisco Carboxylase Reaction by a Model Based on Quantum Chemistry and Absolute Reaction Rate Theory
  5. 85
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    Extraction Kinetics and Reaction Rates of Sacred Lotus Stamen Tea Infusion-Derived Flavonoids in Relation with Its Antioxidant Capacity
  6. 86
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    New determination of the ${12}C$(alpha,gamma)${16}O$ reaction rate from the gamma-ray angular distribution measurememts
  7. 87
    por Li, Chen, Li, Yongle, Jiang, Bin
    Publicado 2023
    “…Here, we propose to combine ring polymer molecular dynamics (RPMD) rate theory with state-of-the-art first-principles-determined neural network potential to calculate surface reaction rates. Taking NO desorption from Pd(111) as an example, we show that the harmonic approximation and the neglect of lattice motion in the commonly-used transition state theory overestimates and underestimates the entropy change during the desorption process, respectively, leading to opposite errors in rate coefficient predictions and artificial error cancellations. …”
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    First-principles surface reaction rates by ring polymer molecular dynamics and neural network potential: role of anharmonicity and lattice motion
  8. 88
    “…Several benchmarks show that revDSD-PBEP86-D3(BJ) structures and force fields provide zero point energies and thermal contributions, which can be confidently used, together with junChS-F12 electronic energies, for obtaining accurate reaction rates in the framework of the master equation approach based on the ab initio transition-state theory.…”
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    Reliable Gas Phase Reaction Rates at Affordable Cost by Means of the Parameter-Free JunChS-F12 Model Chemistry
  9. 89
    “…A. agrarius mice express novel CD46 transcripts, resulting in the trade of spermatozoal CD46 protein expression for a rapid acrosome reaction rate, in common with other species of field mice. …”
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    Absence of spermatozoal CD46 protein expression and associated rapid acrosome reaction rate in striped field mice (Apodemus agrarius)
  10. 90
    “…This data article provides detailed guidance to obtain heterogeneous reaction rate expressions and the corresponding initial reaction rates and their application. …”
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    Kinetic modeling of heterogeneous esterification reaction using initial reaction rate analysis: data extraction and evaluation of mass transfer criteria
  11. 91
    por Guo, Yun, Yu, Junjie
    Publicado 2021
    “…OBJECTIVE: To explore the effect of combining immersion therapy with Shengji ointment on wound healing rate and adverse reaction rate (ARR) in patients with second-degree burn. …”
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    Effect of Combining Immersion Therapy with Shengji Ointment on Wound Healing Rate and Adverse Reaction Rate in Patients with Second-Degree Burn
  12. 92
    “…Herein, we report the identification of a BVMO from Burkholderia xenovorans (BVMO(Xeno)) that exhibits higher reaction rates in comparison to currently identified BVMOs. …”
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    Photobiocatalytic Oxyfunctionalization with High Reaction Rate using a Baeyer–Villiger Monooxygenase from Burkholderia xenovorans in Metabolically Engineered Cyanobacteria
  13. 93
    “…We compared omega-5-gliadin (O5G) allergy to peanut allergy, focusing on clinical features, reaction rates and triggers, and quality of life (QOL). …”
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    Phenotypic Distinctions Between Omega-5-Gliadin Allergy and Peanut Allergy: Clinical Profile, Reaction Rates and Triggers, and Quality of Life
  14. 94
    “…The initial average reaction rates were experimentally determined at different concentrations of benzoin, H(2)O(2) and an effective concentration of HKUST-1. …”
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    Catalytic Oxidation of Benzoins by Hydrogen Peroxide on Nanosized HKUST-1: Influence of Substituents on the Reaction Rates and DFT Modeling of the Reaction Path
  15. 95
    por Mengoni, A, Damone, L A, Barbagallo, M, Aberle, O, Alcayne, V, Amaducci, S, Andrzejewski, J, Audouin, L, Babiano-Suarez, V, Bacak, M, Bennett, S, Berthoumieux, E, Bosnar, D, Brown, A S, Busso, M, Caamaño, M, Caballero, L, Calviani, M, Calviño, F, Cano-Ott, D, Casanovas, A, Cerutti, F, Chiaveri, E, Colonna, N, Cortés, G P, Cortés-Giraldo, M A, Cosentino, L, Cristallo, S, Davies, P J, Diakaki, M, Dietz, M, Domingo-Pardo, C, Dressler, R, Ducasse, Q, Dupont, E, Durán, I, Eleme, Z, Fernández-Domíngez, B, Ferrari, A, Ferro-Gonçalves, I, Finocchiaro, P, Furman, V, Garg, R, Gawlik, A, Gilardoni, S, Göbel, K, González-Romero, E, Guerrero, C, Gunsing, F, Heinitz, S, Heyse, J, Jenkins, D G, Jericha, E, Jiri, U, Junghans, A, Kadi, Y, Käppeler, F, Kimura, A, Knapová, I, Kokkoris, M, Kopatch, Y, Krtička, M, Kurtulgil, D, Ladarescu, I, Lederer-Woods, C, Lerendegui-Marco, J, Lonsdale, S -J, Macina, D, Manna, A, Martínez, T, Masi, A, Massimi, C, Mastinu, P F, Mastromarco, M, Maugeri, E, Mazzone, A, Mendoza, E, Michalopoulou, V, Milazzo, P M, Millán-Callado, M A, Mingrone, F, Moreno-Soto, J, Musumarra, A, Negret, A, Ogállar, F, Oprea, A, Patronis, N, Pavlik, A, Perkowski, J, Petrone, C, Piersanti, L, Pirovano, E, Porras, I, Praena, J, Quesada, J M, Ramos Doval, D, Reifarth, R, Rochman, D, Rubbia, C, Sabaté-Gilarte, M, Saxena, A, Schillebeeckx, P, Schumann, D, Sekhar, A, Smith, A G, Sosnin, N, Sprung, P, Stamatopoulos, A, Tagliente, G, Tain, J L, Tarifeño-Saldivia, A E, Tassan-Got, L, Thomas, B, Torres-Sánchez, P, Tsinganis, A, Urlass, S, Valenta, S, Vannini, G, Variale, V, Vaz, P, Ventura, A, Vescovi, D, Vlachoudis, V, Vlastou, R, Wallner, A, Woods, P J, Wright, T J, Žugec, P
    Publicado 2020
    “…Based on the new experimental results, astrophysical reaction rates have been derived for both reactions, including a proper evaluation of their uncertainties in the thermal energy range of interest for big bang nucleosynthesis studies. …”
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    New reaction rates for the destruction of $^7$Be during big bang nucleosynthesis measured at CERN/n_TOF and their implications on the cosmological lithium problem
  16. 96
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    Two repetition time saturation transfer (TwiST) with spill-over correction to measure creatine kinase reaction rates in human hearts
  17. 97
    “…The EM wave attenuation decreases with the decrease of the reaction rate of [Formula: see text] . When the reaction rate is reduced by 25 times, the maximum attenuation of electromagnetic wave can be reduced by 12 dB. …”
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    Effect of non-ionizing reaction rate (assumed to be controllable) on the plasma generation mechanism and communication around RAMC vehicle during atmospheric reentry
  18. 98
    “…The FI-SF analyser was evaluated in routine analysis by developing FI-SF kinetic spectrophotometric methods for the determination of ammonia nitrogen (20-250 ppm, 0.4-2.5% RSD) based on the Berthelot reaction, creatinine (20-220 ppm, 0.9-3.6% RSD) based on the Jaffé reaction, and phosphate (5-30 ppm, 1.0-3.3% RSD) based on the phosphomolybdenum blue reaction. The reaction rate is measured by linear fitting of multiple absorbance readings vs time. …”
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    Construction and evaluation of an automated flow injection-stopped flow analyser for multipoint reaction rate spectrophotometric methods. Determination of ammonia nitrogen, creatinine and phosphate
  19. 99
    “…OBJECTIVE: The aim of the study was to analyze the relationship between serum antibody and neutralizing antibody titers in convalescent coronavirus disease 2019 (COVID-19) patients with different disease severities, and the seropositive reaction rates of 9 reported B-cell epitopes of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). …”
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    Seropositive Reaction Rates of 9 B-Cell Epitopes of the SARS-CoV-2 Spike Protein and the Relationship between the Epitopes and Neutralizing Antibody
  20. 100
    “…Dependence of NH(3)-SCR reaction rate on O(2) partial pressure was investigated at 473 K over Cu ion-exchanged MOR, MFI, CHA and *BEA zeolites with varying “Cu density in micropores”. …”
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    High NH(3)-SCR reaction rate with low dependence on O(2) partial pressure over Al-rich Cu–*BEA zeolite
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