Dominant Fragment Research Articles

Probing fragmentation with ALMA continuum and spectral line observations of the dense clumps in the ℓ = 224° region

ABSTRACT We report observations, performed with the Atacama Large Millimeter/submillimeter Array (ALMA), of 1 mm dust continuum emission and molecular line emission in 13CO(2–1) and C18O(2–1), towards a sample of starless and protostellar clumps selected from a region, towards the ℓ = 224° field, of the Herschel Infrared GALactic Plane Survey (Hi-GAL). Using the ALMA images and a source extraction algorithm we have analysed the small-scale (∼1000 AU) structure of the clumps and their population of cores (or fragments). We find in general multiple cores in each Hi-GAL clump, both in the continuum and spectral lines, but we do not find a dominant fragmentation mode and the morphologies are very different among the various sources. Our results suggest that during the transition phase from clump to core, those sources with a higher core formation efficiency are also associated with parent clumps that are more likely to convert a higher fraction of their initial mass into a single or a few cores. We were able to obtain a core mass function, or CoMF, covering masses in the range ∼2 × 10−3 to ∼1 M⊙ for the C18O cores, and ∼4 × 10−2 to ∼10 M⊙ for the continuum cores. We find that the CoMF in our sample is much shallower than the higher mass ($\gtrsim 1$ M⊙) IMF, thus indicating that while approaching the final phase of fragmentation the mass function does not resemble the IMF more closely.

What Determines the Drastic Reactivity of Nbn+ Clusters with Nitric Oxide under Thermalized Conditions?

We report an in-depth study of the adsorption and reaction of NO with cationic Nbn+ (n = 1-20) clusters under thermalized conditions in a laminar flow tube reactor in tandem with a customized triple quadrupole mass spectrometer (FT-TQMS). It is found that the small-sized Nbn+ clusters (2 ≤ n ≤ 7) readily react with NO giving rise to dominant fragmentation products pertaining to the loss of a stable diatomic molecule NbO or NbN. In contrast, the reaction products of larger-sized clusters (n ≥ 10) proceed through diverse channels, including NO adsorption, N2/N2O release, and even NO2 formation. These experimental observations provided the incentive for us to dig deep into the reaction mechanism with the help of DFT calculations. In contrast to the NO-donation coordination in transition metal complexes, here the cationic Nbn+ clusters exhibit dominant electronic donation in initiating the reactions with NO molecules. We fully demonstrated the reaction rate constants, compared the reaction energy diagram of typical Nbn+ clusters, and unveiled the distinct interaction mechanism of niobium clusters available for NO activation and conversion.

Reservoir rock characterization in Edremit geothermal field: Geochemical implications for possible fault zones

Reservoir lithology of Edremit geothermal field from western Anatolia is investigated by means of mineralogic-petrographic and geochemical analyses. Drill cuttings that belong to reservoir levels are analyzed macroscopically and microscopically, followed by the techniques of X-Ray Diffraction (XRD), Confocal Raman Spectroscopy (CRS) and Electron Probe Micro Analysis (EPMA) for detailed mineral characterizations. In the samples, dominant rock fragments are identified as granitic rocks while quartz, feldspars (plagioclase, orthoclase), micas (biotite, muscovite), carbonates (calcite, dolomite, ankerite) and amphiboles (actinolite, richterite, pargasite, hornblende, edenite) constitute the main mineral phases. CRS and EPMA studies reveal that the composition of plagioclase feldspars ranges from Ca-rich (bytownite) to Na-rich (oligoclase). The effects of cataclasis and alteration which are the indications of faulting and hydrothermal fluid activity, respectively, are detected from textural characteristics of the samples. These textures include cataclastic, mylonitic and mortar textures. The observed alterations are metasomatism and secondary uralitization. The changes in major and trace element concentrations along the well bore are deduced from the results of X-Ray Fluorescence (XRF) analyses. It was observed that changes in textural features which are associated with various grain sizes from coarse to fine, closely coincide with chemical variations with depth, leading to the identification of three distinctive zones at depth intervals of 900–928 m, 930–974 m and 976–1038 m. The correlation of geochemical findings regarding hydrothermal fluid effect (such as pyrite abundance, alteration features) with the information of a probable water leakage around 930 m depth, suggests that the middle part of these three zones is the potential passageway for the fluid. The lithogeochemical results also suggest that the fluids are likely to be Si-rich and (in deeper levels) Ca-rich which are in accordance with the hydrogeochemistry of the system that is previously investigated. This study points out the importance and practicality of geochemical studies as significant indicators utilized in geothermal exploration.

Spectroscopic Detection of Cyano-Cyclopentadiene Ions as Dissociation Products upon Ionization of Aniline.

The H-loss products (C6H6N+) from the dissociative ionization of aniline (C6H7N) have been studied by infrared predissociation spectroscopy in a cryogenic ion trap instrument at the free electron laser for infrared experiments (FELIX) laboratory. Broadband and narrow line width vibrational spectra in the spectral fingerprint region of 550–1800 cm–1 have been recorded. The comparison to calculated spectra of the potential isomeric structures of the fragment ions reveals that the dominant fragments are five-membered cyano-cyclopentadiene ions. Computed C6H7N•+ potential energy surfaces suggest that the dissociation path leading to H loss starts with an isomerization process, following a similar trajectory as the one leading to HNC loss. The possible presence of cyano-cyclopentadiene ions and related five-membered ring species in Titan’s atmosphere and the interstellar medium are discussed.

Identification of multi-target anti-cancer agents from TCM formula by in silico prediction and in vitro validation.

Cancer is a complex disease associated with multiple gene mutations and malignant phenotypes, and multi-target drugs provide a promising therapy idea for the treatment of cancer. Natural products with abundant chemical structure types and rich pharmacological characteristics could be ideal sources for screening multi-target antineoplastic drugs. In this paper, 50 tumor-related targets were collected by searching the Therapeutic Target Database and Thomson Reuters Integrity database, and a multi-target anti-cancer prediction system based on mt-QSAR models was constructed by using naïve Bayesian and recursive partitioning algorithm for the first time. Through the multi-target anti-cancer prediction system, some dominant fragments that act on multiple tumor-related targets were analyzed, which could be helpful in designing multi-target anti-cancer drugs. Anti-cancer traditional Chinese medicine (TCM) and its natural products were collected to form a TCM formula-based natural products library, and the potential targets of the natural products in the library were predicted by multi-target anti-cancer prediction system. As a result, alkaloids, flavonoids and terpenoids were predicted to act on multiple tumor-related targets. The predicted targets of some representative compounds were verified according to literature review and most of the selected natural compounds were found to exert certain anti-cancer activity in vitro biological experiments. In conclusion, the multi-target anti-cancer prediction system is very effective and reliable, and it could be further used for elucidating the functional mechanism of anti-cancer TCM formula and screening for multi-target anti-cancer drugs. The anti-cancer natural compounds found in this paper will lay important information for further study.

Tropical Soil Bacterial Diversity in Sabah, Malaysia

Bacteria are an essential biological component of soil function that plays fundamental roles in biogeochemical cycling, soil quality improvement, habitat-shaping, and ecosystem conservation. It is therefore important to have a good record of soil bacteria in the tropics in order to monitor future changes that may occur due to global warming and other factors. However, extremely limited data are available on the diversity of bacteria in soils in some tropical Borneo regions such as Sabah, Malaysia. This research, therefore, was undertaken to determine the bacterial diversity of soils from various locations in Sabah, Malaysia. Ten soil samples (n=10) were collected around Sabah. 16S rDNA of bacterial DNA extracted from soils were amplified and analysed using the Denaturing Gradient Gel Electrophoresis (DGGE). A total of 100 dominant and well-defined DNA fragments observed in the DGGE gel were extracted, sequenced, and aligned. The results indicated that 93 different bacterial operational taxonomic units (OTUs) representing bacteria from 8 different phyla were present. The most abundant phyla in the analysed Sabah soils were Proteobacteria followed by Acidobacteria, Firmicutes, Actinobacteria, Planctomycetes, Verrucomicrobia, Chloroflexi, and Bacteroidetes. The examined soils of Sabah and Peninsular Malaysia had similar dominant phyla in general, except that the most dominant phylum in Peninsular Malaysia soils is the Acidobacteria instead of Proteobacteria. These baseline data generated from this work are important and can be used to track bacterial diversity shifts due to soil or environmental changes in the future.

Morphological and textural analysis of basaltic pyroclasts (Atexcac maar, central Mexico): Implications for fragmentation and conduit processes

Atexcac is a maar volcano, which forms part of the monogenetic volcanic field of the Serdán-Oriental Basin, in the eastern sector of the Mexican Volcanic Belt. This volcanic landform was originated by a combination of phreatic, magmatic and phreatomagmatic explosive eruptions. During the formation of the distinct depositional facies, fluctuations in the water availability of the local aquifer, as well as in the magma flux, were probably responsible for the different mechanisms of magmatic and phreatomagmatic fragmentation and the production of the two main populations of fragments (breccia and cross-bedded deposits particles), whose morphological features, allow us to infer the dominant regime (brittle or ductile), fragmentation mechanism (magmatic or phreatomagmatic) and conditions of bubble growth dynamics and fragmentation processes during the ascent of magma through the conduit. We conclude that the breccia particles were derived from dominant magmatic explosions while the cross-bedded deposits particles are thought to be generated from explosive phreatomagmatic events. 3D imaging based on high-precision X-ray microtomography was used to determine the vesicularity of juvenile fragments of the Atexcac maar. Calculated vesicularity index, vesicle number density (VND) and vesicle morphology indicate important processes of coalescence of gas bubbles, during the ascent of the magma. VND's Atexcac clasts suggests vesicle mechanisms similar to medium-intensity eruptions, reported in the literature. The elongated and polylobular vesicle morphology of the Atexcac clasts reveals early acceleration of magma and subsequent coalescence events at most stages of gas bubble growth.

Two- and three-body fragmentation of multiply charged tribromomethane by ultrafast laser pulses.

We investigate the two- and three-body fragmentation of tribromomethane (bromoform, CHBr3) resulting from multiple ionization by 28-femtosecond near-infrared laser pulses with a peak intensity of 6 × 1014 W cm-2. The analysis focuses on channels consisting exclusively of ionic fragments, which are measured by coincidence momentum imaging. The dominant two-body fragmentation channel is found to be Br+ + CHBr2+. Weaker HBr+ + CBr2+, CHBr+ + Br2+, CHBr2+ + Br2+, and Br+ + CHBr22+ channels, some of which require bond rearrangement prior to or during the fragmentation, are also observed. The dominant three-body fragmentation channel is found to be Br+ + Br+ + CHBr+. This channel includes both concerted and sequential fragmentation pathways, which we identify using the native frames analysis method. We compare the measured kinetic energy release and momentum correlations with the results of classical Coulomb explosion simulations and discuss the possible isomerization of CHBr3 to BrCHBr-Br (iso-CHBr3) prior to the fragmentation.

Probing the electronic relaxation pathways and photostability of the synthetic nucleobase Z via laser interfaced mass spectrometry.

The photostability of synthetic (unnatural) nucleobases is important in establishing the integrity of new genetic alphabets, and critical for developing healthy semisynthetic organisms. Here, we report the first study to explore the photostability and electronic decay pathways of the synthetic nucleobase, Z (6-amino-5-nitro-2(1H)-pyridone), combining UV laser photodissociation and collisional dissociation measurements to characterise the decay pathways across the region from 3.1-4.9 eV. Photoexcitation across this region produced the m/z 138 ion as the dominant photofragment, mirroring the dominant fragment produced upon higher-energy collisional excitation. Analysis of the ion-yield production curve profile for the m/z 138 ion indicates that it is produced following ultrafast excited state decay with boil off of the OH functional group of Z from the hot electronic ground state. Electronic structure calculations provide physical insight into why this is the dominant fragmentation pathway, since a node in the electron density along the C-OH bond is found for all tautomers of Z. While the dominant decay pathway for Z is consistent with ultrafast excited state decay, we also identify several minor dissociative photochemistry decay pathways, associated with intrinsic photoinstability. The results presented here can be used to guide the development of more photostable synthetic nucleobases.

Design, synthesis and evaluation of heteroaryldihydropyrimidine analogues bearing spiro ring as hepatitis B virus capsid protein inhibitors.

GLS4, a potent antiviral drug candidate, has been widely studied and entered into phase II clinical trials. Nevertheless, the therapeutic application of GLS4 is limited due to poor water solubility, short half-life, and low bioavailability. In order to improve the hydrophilicity and pharmacokinetic (PK) properties of GLS4, herein, we retained the dominant fragments, and used a scaffold hopping strategy to replace the easily metabolized morpholine ring of GLS4 with diverse sizes of spiro rings consisting of hydrogen bond donor and acceptor substituents. Potent invitroanti-HBV activity and low cytotoxicity were observed for compound 4r (EC50=0.20±0.00μM, CC50>87.03μM), which was more potent than the positive control lamivudine (EC50=0.37±0.04μM, CC50>100.00μM) in this assay and was about a quarter as effective as GLS4 (EC50=0.045±0.01μM, CC50>99.20μM). Preliminary structure-activity relationship (SAR) analysis and molecular docking studies were carried out to explore potential interactions and binding mode between compounds and target protein. In terms of the physicochemical properties, 4r was predicted to be consistent with the rule-of-five, which means 4r may have favourable absorption and permeation. Finally, ADMET and PK characteristics of 4r and GLS4 were predicted to be comparable in most aspects, implying that the two compounds may have similar profiles invivo.

Dissociative electron attachment to fluorinated nitrobenzenes

Low-energy electron attachment to three fluorinated nitrobenzene molecules in the gas phase in the energy range from zero to 10 eV is reported. Non-dissociative and dissociative electron attachment to 3,5-difluoronitrobenzene, 2,3,4-trifluoronitrobenzene and 2,4,6-trifluoronitrobenzene were observed. The experiments were carried out utilizing a trochoidal electron monochromator coupled to a time-of-flight mass spectrometer. Quantum chemical calculations of the major dissociation pathways have been made to compare thermochemical reaction balances with the experimental findings. The most dominant fragmentation channels involve (partial) dissociation of the nitro group, which is influenced by the fluorination of the molecule. In addition to prompt dissociation in the interaction region, slower metastable fragmentation of the nitro groups via loss of a neutral NO was also observed on microsecond timescales. Remarkably, we also observe the formation of the parent anion of 3,5-difluoronitrobenzene at non-thermal energies.

Rapid eruptive transitions from low to high intensity explosions and effusive activity: insights from textural analysis of a small-volume trachytic eruption, Ascension Island, South Atlantic

Proximal deposits of small-volume trachytic eruptions are an under-studied record of eruption dynamics despite being common across a range of settings. The 59 ± 4 ka Echo Canyon deposits, Ascension Island, resulted from a small-volume explosive-effusive trachytic eruption. Variations in juvenile clast texture reveal changes in ascent dynamics and transitions in eruption style. Five dominant textural types are identified within the pumice lapilli population. Early Strombolian-Vulcanian eruption phases are typified by macro- and micro-vesicular equant clast types. Sheared clasts are most abundant at the eruption peak, transitioning to dense clasts in later phases due to shear-induced coalescence, outgassing and vesicle collapse. Melt densification and outgassing via tuffisite veins increased plume density, contributing to partial column collapse and the explosive-effusive transition. Bulk vesicularity distributions indicate a shift in dominant fragmentation mechanism during the eruption, from early-stage bubble interference and rupture to late-stage transient fragmentation, with a transient peak of Plinian activity. Dome and lava groundmass crystallinities of up to 70% indicate near-complete degassing during effusive phases, followed by shallow over pressurisation and a final less explosive phase. We provide textural evidence for high-intensity explosive phases and rapid transitions in eruptive style during small-volume trachytic eruptions and consider the impact of trachytic melt compositions on underlying dynamics of these short-lived, explosive events. This analysis demonstrates the value of detailed stratigraphy in understanding critical changes in eruption dynamics and the timescales over which they may occur which is of particular value in anticipating future eruptions of this type.

Non-statistical fragmentation in photo-activated flavin mononucleotide anions.

The spectroscopy and photo-induced dissociation of flavin mononucleotide anions in vacuo are investigated over the 300-500nm wavelength range. Comparison of the dependence of fragment ion yields as a function of deposited photon energy with calculated dissociation energies and collision-induced dissociation measurements performed under single-collision conditions suggests that a substantial fraction of photo-activated ions decompose through non-statistical fragmentation pathways. Among these pathways is the dominant photo-induced fragmentation channel, the loss of a fragment identified as formylmethylflavin. The fragment ion specific action spectra reveal electronic transition energies close to those for flavins in solution and previously published gas-phase measurements, although the photo-fragment yield upon excitation of the S2 ← S0 transition appears to be suppressed.

Identification of fragment ions produced by the decomposition of tetramethyltin and the production of low-energy Sn+ ion beam.

Tetramethyltin was decomposed in an ion source and the fragment ions produced were identified using a low-energy mass-selected ion beam machine. Dominant fragment ions were found to be H+, CH2+, and Sn+. Subsequently, fragment ions were mass-selected. The mass spectrum of the selected ions indicated that only a single peak appeared at the mass number of 120 u, being suggestive of the presence of 120Sn+ ions. The ion energy was set at the range of 20–100 eV. The Sn+ ion beam was irradiated to a Si substrate, and a film was then found deposited on the substrate after the ion beam irradiation. An X-ray diffraction measurement showed that the film obtained was metallic Sn. Then, the Sn+ ion beam was irradiated to a quartz crystal microbalance substrate. We found that most of the irradiated Sn+ ions were adhered to the substrate, at the ion energy levels of 25 and 58 eV, producing the Sn film, whereas a 107 eV Sn+ beam caused a significant proportion of Sn atoms in the film to detach from the substrate, probably due to sputtering.

Thermochemical studies of hydrated manganese dications, Mn2+(H2O)x (x = 4–9), using guided ion beam tandem mass spectrometry

The experimental hydration energies of Mn2+(H2O)x complexes, where x = 4–9, are determined by threshold collision-induced dissociation (TCID) with Xe using a guided ion beam tandem mass spectrometer, coupled with an electrospray ionization (ESI) source. The ESI source naturally produces intense beams of the x = 7–9 complexes, but smaller complexes, x = 4–6, can be formed using an in-source fragmentation technique. For all systems, the dominant fragmentation processes observed are sequential loss of water ligands, but at x = 4 and 5, charge separation (CS) reactions are observed where formation of singularly charged species becomes competitive. Kinetic energy-dependent cross sections are obtained and analyzed to yield 0 K bond dissociation energies (BDEs) for the losses of one and two water ligands, which are then converted to 298 K binding enthalpies and Gibbs energies. Barrier heights for three different CS reactions are also determined. These thermodynamic results are compared with values obtained theoretically, with reasonable agreement being achieved. Theoretical geometry and single-point energy calculations are performed at B3LYP, B3P86, M06, and MP2(full) levels of theory.

Brittle fragmentation by rapid gas separation in a Hawaiian fountain

Brittle fragmentation, generating small pyroclasts from magma, is a key process determining eruptive style. How low-viscosity magma fragments within a rising fountain in a brittle manner, however, is not well understood. Here we describe a fragmentation process in Hawaiian fountains on the basis of observations from the 2018 lower East Rift Zone eruption of Kīlauea Volcano, Hawai’i. The dominant fragmentation mechanism is inertia driven and produces a population of large fluidal pyroclasts. However, when sufficient volcanic gas is released in the fountain, a subpopulation of smaller and more vesicular pyroclasts is generated and entrained into the gas-dominant convective plume. The size distribution of these pyroclasts is similar to that of brittlely fragmented solid materials. The erupted high-vesicularity pyroclasts sometimes preserve a deformed shape. These observations suggest that late-stage rapid expansion lowers the gas temperature adiabatically and cools the outer surface of liquid pyroclasts below the glass transition temperature. The rigid crust fragments as the hot interior attempts to expand due to further volatile diffusion from the melt into bubbles. Adiabatic expansion of volcanic gas occurs in all eruptions. Brittle fragmentation induced by rapid adiabatic cooling may be a widespread process, although of varying importance, in explosive eruptions. In a Hawaiian fountain eruption, rapid gas expansion cools the melt below the glass transition temperature and causes brittle magma fragmentation, producing small, vesicular pyroclasts, according to observations of the 2018 eruption of Kīlauea.

Characteristic of Pseudomonas syringae pv. atrofaciens Isolated from Weeds of Wheat Field

The aim of this study was the identification of the causative agent of the basal glume rot of wheat Pseudomonas syringae pv. atrofaciens from the affected weeds in wheat crops, and determination of its virulent properties. Isolation of P. syringae pv. atrofaciens from weeds of wheat crops was carried out by classical microbiological methods. To identify isolated bacteria, their morphological, cultural, biochemical, and serological properties as well as fatty acids and Random Amplification of Polymorphic DNA (RAPD)-PCR (Polymerase chain reaction) profiles with the OPA-13 primer were studied. Pathogenic properties were investigated by artificial inoculation of wheat plants and weed plants, from which bacteria were isolated. For the first time, bacteria that are virulent both for weeds and wheat were isolated from weeds growing in wheat crops. It was shown that the fatty acids profiles of the bacteria isolated from the weeds contained typical for P. syringae pv. atrofaciens fatty acids, in particular, hydroxy acids: 3-hydroxydecanoic, 2-hydroxydodecanoic, and 3-hydroxydodecanoic. RAPD-PCR profiles of the newly isolated strains were identical to those of the collection strains P. syringae pv. atrofaciens UCM B-1011 and P. syringae pv. atrofaciens UCM B-1014 and contained a dominant fragment of 700 bp. The isolated strains, according to their phenotypic and genotypic properties, were identified as P. syringae pv. atrofaciens. It was established that the causative agent of basal glume rot of wheat P. syringae pv. atrofaciens is polyphagous and capable of infecting a wide range of plants. The main control measure for cereals diseases caused by P. syringae pv. Atrofaciens—crop rotations with nonhost species, should be revised, and alternative control methods must be proposed.

Production of low-energy SiCH3+ and SiC2H7+ ion beams for 3C-SiC film formation by selecting fragment ions from dimethylsilane

Fragment ions produced from dimethylsilane (DMS) in a Bernas-type ion source were investigated. Dominant fragment ions were identified to be CH3+, Si+, SiH3+, SiCH3+, and SiC2H7+. We mass-selected SiCH3+ and SiC2H7+ ions and then produced low-energy SiCH3+ and SiC2H7+ ion beams. Subsequently, these ion beams were used to irradiate Si(111) substrates at 800 °C. The energies of SiCH3+ and SiC2H7+ ions were set at 100 eV. We found that the irradiation of these ions led to the deposition of silicon carbide (3C-SiC) films on the Si substrates. For comparison, SiC film formations on Si(111) substrates were also attempted by the chemical vapor deposition (CVD) method using DMS. The X-ray photoelectron spectroscopy measurements showed that atomic ratios of C to Si (C/Si ratio) of the films obtained by the irradiation of SiCH3+ and SiC2H7+ ion beams were 1.2 and 1.2, respectively. Conversely, the C/Si ratio of the film obtained by CVD was 1.9. Raman spectroscopy showed that the film obtained by CVD included diamond-like carbon. These results suggest that the low-energy mass-selected ion beam deposition technique using DMS-derived fragment ions is practicable for the 3C-SiC deposition on Si substrates.

Formation of Smaller Anions from CnN− (n = 1–3, 5–7) in the Circumstellar Medium

Abstract We probe a new pathway for the formation of smaller anions from the temporary negative ion states (anion resonances) of C n N− (n = 1–3, 5–7) in the circumstellar envelope of IRC+10216. C n N− (n = 1–3, 5–7) anions were collisionally excited to their resonance states and were observed to decay into a variety of smaller anions. The measured kinetic-energy-release distributions for the anionic fragments arising from each of the parent anions indicate a concerted manner of occurrence of these fragments, implying rich dissociation dynamics. and C2N− were found to be dominant fragments of these anions, suggesting their presence in the external layers of IRC+10216 where UV photons penetrate. C n N− (n = 1–3) were also observed to undergo dissociative and nondissociative double-electron detachments, with the former being dominant. The significance of this new pathway in determining the stability and abundance of anions in IRC+10216 is discussed.

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost

Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. In this paper, we develop a machine learning model capable of accurately predicting BDEs for organic molecules in a fraction of a second. We perform automated density functional theory (DFT) calculations at the M06-2X/def2-TZVP level of theory for 42,577 small organic molecules, resulting in 290,664 BDEs. A graph neural network trained on a subset of these results achieves a mean absolute error of 0.58 kcal mol−1 (vs DFT) for BDEs of unseen molecules. We further demonstrate the model on two applications: first, we rapidly and accurately predict major sites of hydrogen abstraction in the metabolism of drug-like molecules, and second, we determine the dominant molecular fragmentation pathways during soot formation.