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Combustion chemistry of aromatic hydrocarbons
Aromatic hydrocarbons are important components of petroleum-based transportation fuels,
biomass, coal, and solid waste, etc. The reaction kinetics of aromatic hydrocarbons largely …
biomass, coal, and solid waste, etc. The reaction kinetics of aromatic hydrocarbons largely …
Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint
O Valsson, P Tiwary, M Parrinello - Annual review of physical …, 2016 - annualreviews.org
Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …
is often limited by the fact that many systems are characterized by several metastable states …
Resonance-stabilized hydrocarbon-radical chain reactions may explain soot inception and growth
KO Johansson, MP Head-Gordon, PE Schrader… - Science, 2018 - science.org
Mystery surrounds the transition from gas-phase hydrocarbon precursors to terrestrial soot
and interstellar dust, which are carbonaceous particles formed under similar conditions …
and interstellar dust, which are carbonaceous particles formed under similar conditions …
Automated discovery of elementary chemical reaction steps using freezing string and Berny optimization methods
YV Suleimanov, WH Green - Journal of chemical theory and …, 2015 - ACS Publications
We present a simple protocol which allows fully automated discovery of elementary
chemical reaction steps using in cooperation double-and single-ended transition-state …
chemical reaction steps using in cooperation double-and single-ended transition-state …
Comprehensive Kinetics on the C7H7 Potential Energy Surface under Combustion Conditions
C Martí, HA Michelsen, HN Najm… - The Journal of Physical …, 2023 - ACS Publications
The automated kinetics workflow code, KinBot, was used to explore and characterize the
regions of the C7H7 potential energy surface that are relevant to combustion environments …
regions of the C7H7 potential energy surface that are relevant to combustion environments …
The Identity and Chemistry of C7H7 Radicals Observed during Soot Formation
We used aerosol mass spectrometry coupled with tunable synchrotron photoionization to
measure radical and closed-shell species associated with particle formation in premixed …
measure radical and closed-shell species associated with particle formation in premixed …
Integration of theory, simulation, artificial intelligence and virtual reality: a four-pillar approach for reconciling accuracy and interpretability in computational …
V Barone, C Puzzarini, G Mancini - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
The established pillars of computational spectroscopy are theory and computer based
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
simulations. Recently, artificial intelligence and virtual reality are becoming the third and …
Influences of propylene/propyne addition on toluene pyrolysis in a single-pulse shock tube
W Sun, A Hamadi, S Abid, N Chaumeix… - Combustion and …, 2022 - Elsevier
To explore the potential interactions between toluene/benzyl and the common C 3
combustion intermediates, toluene-propylene and toluene-propyne co-pyrolysis is studied in …
combustion intermediates, toluene-propylene and toluene-propyne co-pyrolysis is studied in …
Reconstructing reactivity in dynamic host–guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage
M Delle Piane, L Pesce, M Cioni, GM Pavan - Chemical Science, 2022 - pubs.rsc.org
Spatial confinement is widely employed by nature to attain unique efficiency in controlling
chemical reactions. Notable examples are enzymes, which selectively bind reactants and …
chemical reactions. Notable examples are enzymes, which selectively bind reactants and …
Mechanism of heterolytic hydrogen splitting by frustrated Lewis pairs: Comparison of static and dynamic models
J Daru, I Bako, A Stirling, I Papai - ACS Catalysis, 2019 - ACS Publications
Free energy surfaces generated via ab initio molecular dynamics simulations for H2
activation reactions with intramolecular frustrated Lewis pairs (FLPs) point to a concerted …
activation reactions with intramolecular frustrated Lewis pairs (FLPs) point to a concerted …