ORCID Profile
0000-0002-9629-4423
Current Organisations
Instituto Nacional de Investigación y Tecnología Agraria y Alimentaria
,
Murdoch University
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Physical Chemistry Not Elsewhere Classified | Theoretical And Computational Chemistry Not Elsewhere Classified | Condensed Matter Physics | Condensed Matter Physics—Other
Publisher: American Chemical Society (ACS)
Date: 14-11-2012
DOI: 10.1021/JP307555R
Publisher: American Chemical Society (ACS)
Date: 29-08-2003
DOI: 10.1021/JP035945S
Publisher: American Chemical Society (ACS)
Date: 15-11-2013
DOI: 10.1021/ED400106M
Publisher: Wiley
Date: 11-10-2023
Publisher: CSIRO Publishing
Date: 2015
DOI: 10.1071/SR13339
Abstract: There is an increasing interest in eucalypt reforestation for a range of purposes in Australia, including pulp-wood production, carbon mitigation and catchment water management. The impacts of this reforestation on soil water repellency have not been examined despite eucalypts often being associated with water repellency and water repellency having impacts on water movement across and within soils. To investigate the role of eucalypt reforestation on water repellency, and interactions with soil properties, we examined 31 sites across the south-west of Western Australia with paired plots differing only in present land use (pasture v. plantation). The incidence and severity of water repellency increased in the 5–8 years following reforestation with Eucalyptus globulus. Despite this difference in water repellency, there were no differences in soil characteristics, including soil organic carbon content or composition, between pasture and plantation soils, suggesting induction by small amounts of hydrophobic compounds from the trees. The incidence of soil water repellency was generally greater on sandy-surfaced ( % clay content) soils however, for these soils 72% of the pasture sites and 31% of the plantation were not water repellent, and this was independent of measured soil properties. Computer modelling revealed marked differences in the layering and packing of waxes on kaolinite and quartz surfaces, indicating the importance of interfacial interactions in the development of soil water repellency. The implications of increased water repellency for the management of eucalyptus plantations are considered.
Publisher: American Chemical Society (ACS)
Date: 18-02-2009
DOI: 10.1021/JP809619Q
Abstract: The dissociative chemisorption of molecular hydrogen on charged and neutral aluminum clusters Al12X (X = Mg, Al, Si) was investigated using DFT and a modified G3(MP2)-RAD procedure. Reaction barriers and enthalpies were determined for both neutral and singly charged clusters. The lowest barrier for dissociative adsorption of H2 on a neutral cluster was found for the Al12Mg cluster, whereas the highest barrier was found to be on the closed-shell Al12Si. The interaction of H2 with Al13(+) is found to proceed via an association complex that is 0.07 eV lower in energy than the isolated species and from which the barrier to H2 dissociative adsorption is only 0.16 eV. The most exothermic reaction of H2 with Al12X occurs for the Al13(+)/H2 system. In comparison, reactions with the closed-shell Al13(-) and Al12Si clusters are found to be endothermic. The barriers for H2 desorption from the dihydrogenated clusters are generally quite substantial.
Publisher: American Chemical Society (ACS)
Date: 26-11-2013
DOI: 10.1021/JP4074366
Publisher: American Chemical Society (ACS)
Date: 10-09-2008
DOI: 10.1021/JP802389B
Abstract: We have investigated and compared the ability of numerical and Gaussian-type basis sets combined with density functional theory (DFT) to accurately describe the geometries, binding energies, and electronic properties of aluminum clusters, Al12XHn (X = Al, Si n = 0, 1, 2). DFT results are compared against high-level benchmark calculations and experimental data where available. Properties compared include geometries, binding energies, ionization potentials, electron affinities, and HOMO-LUMO gaps. Generally, the PBE functional with the double numerical basis set with polarization (DNP) performs very well against experiment and the analytical basis sets for considerably less computational expense.
Publisher: Elsevier BV
Date: 09-2021
Publisher: Springer Science and Business Media LLC
Date: 05-08-2022
DOI: 10.1007/S11104-022-05627-7
Abstract: Organic carbon has been reported in deep regolithic profiles to depths of tens of metres, but the composition of the carbon compounds is unknown. Residual carbon in the form of non-volatile low molecular weight compounds (LMWC) was characterised in three deep soil profiles to a depth of 19 m under farmland in south-western Australia following extraction with ethyl acetate and analysis by GC/MS. Pyrolysis and off-line thermochemolysis were used to characterise macromolecular organic carbon (MOC) to a depth of 29 m at a fourth site. Three compound classes occurred across the three different field locations: (1) terpenes, (2) fatty acids, amides and alcohols, and (3) plant steroids indicating the influence of input of the past and present vegetation. Compounds related to fatty acids were the predominant residual carbon species in deep soils, and may be derived from plants and microorganisms. Biomarkers such as lignin, polysaccharides, proteins and terpenes at 0–0.1 m implied influences of vegetation, fire events and microorganisms. Pyrolysis found that polysaccharides were distributed mainly from 0 to 0.1 m, while aromatic compounds were consistently detected down to 29 m. Carbon was stabilised in the form of aromatic compounds in deep soil, whereas other carbon sources such as cellulose, chitin, and N-containing compounds were confined to the surface soil. LMWC (Z)-docos-13-enamide and bis(6-methylheptyl) phthalate, were the main components throughout the soil profiles representing 53–81% of the LMWC, and were a greater proportion of the organic matter at depths of 18–19 m.
Publisher: Wiley
Date: 10-2016
Publisher: Elsevier BV
Date: 09-2023
Publisher: Elsevier BV
Date: 07-2011
Publisher: AIP
Date: 2009
DOI: 10.1063/1.3108389
Publisher: Elsevier BV
Date: 09-2017
Publisher: Wiley
Date: 28-07-2022
DOI: 10.1111/ANS.17907
Abstract: Infective endocarditis (IE) is a morbid condition with high mortality. We investigated predictors of in‐hospital mortality and embolic phenomena in a contemporary Australasian cohort. We identified all patients with IE admitted between January 2017 and 30th April 2020 (40 months). Patient characteristics, risk factors and clinical outcomes were retrospectively collected and analysed. One hundred and seventy‐two consecutive patients (mean age: 56.8 ± 17.9 years, male: 63%, 114/172) were included. Causative organisms were Staphylococcus aureus (44%, 75/172), Enterococcus faecalis (15%, 26/172), Streptococcus mitis (6%, 10/172) and Staphylococcus epidermidis (3%, 6/172). In‐hospital mortality was 15% (25/172). Embolic complications were found among 57% (98/172) of patients, the most common being stroke (23%, 40/172), septic pulmonary emboli (17%, 29/172), splenic and/or renal emboli (17%, 26/172) and peripheral limb emboli (15%, 25/172). Sixty (35%, 60/172) patients underwent cardiac surgery. On multivariable analysis, independent predictors of in‐hospital mortality were: increased age (odds ratio: 1.064, per year older, P = 0.001), ICU admission independent of cardiac surgery (OR 9.81, P 0.001), moderate or severe LV impairment (OR 5.19, P = 0.012) and any sign of embolic phenomena to limbs (OR 5.02, P = 0.006). Multivariable predictors of embolic complications were S. aureus bacteraemia (OR 3.22, P = 0.001) and large vegetation mm (OR 3.04, P = 0.002). We demonstrate predictors of in‐hospital mortality and embolic phenomena in our cohort. Though age remains a consistent predictor of mortality, surprisingly, signs of embolic phenomena to the limbs was established as an independent predictor of mortality. The mechanism of this is unclear and warrants further evaluation.
Publisher: IOP Publishing
Date: 18-05-2017
Publisher: Elsevier BV
Date: 04-2020
DOI: 10.1016/J.COLSURFB.2019.110751
Abstract: This work investigated the synthesis of carbohydrate functionalized methylene blue doped amine grafted mesoporous silica nanoparticles (MB AMSN) and their application in bioimaging. A single-pot synthesis methodology was developed via a modified co-condensation sol-gel technique for simultaneous incorporation of the dye molecule in the nanoparticles, with amine grafting for subsequent functionalization. The obtained nanoparticles (∼ 450 nm) are mesoporous and have a high surface area (538 m
Publisher: American Chemical Society (ACS)
Date: 19-11-2003
DOI: 10.1021/JP036375Z
Publisher: Canadian Science Publishing
Date: 06-2003
DOI: 10.1139/V02-206
Abstract: The structures and reactivities of the alkoxy radicals methoxy (CH 3 O·), ethoxy (CH 3 CH 2 O·), 1-propoxy (CH 3 CH 2 CH 2 O·), 2-propoxy ((CH 3 ) 2 CHO·), 2-butoxy (CH 3 CH 2 CH(CH 3 )O·), tert-butoxy ((CH 3 ) 3 CO·), prop-2-enoxy (CH 2 =CHCH 2 O·), and but-3-en-2-oxy (CH 2 =CHCH(CH 3 )O·) have been investigated at the B3-LYP/6-31G(d) and CBS-RAD levels of theory. Enthalpies of formation (Δ f H° 298 ) were calculated with CBS-RAD for all the alkoxy radicals, the carbonyl and radical products of β-scission reactions, and the transition structures leading to them. The mean absolute deviation between the predicted and available experimental Δ f H° 298 values is 5.4 kJ mol 1 . Eyring (ΔH 0 , ΔH 298 , ΔG 298 ) and Arrhenius (log A, E a ) activation parameters for both the forward (β-scission) and reverse (radical addition to carbonyl) pathways were calculated. Agreement with available experimental data is very good, generally within 15 kJ mol 1 for E a , and 0.5 for log A. The transition structures are found to be substantially polarized, with the departing radical slightly positive, the O atom negative, and the rest of the molecule positive. The barriers for the β-scission reactions decrease with decreasing endothermicity and with decreasing ionization energy of the departing radical.Key words: alkoxy, alkoxyl, radical, addition, carbonyl, β-scission, calculaton, electronic structure, B3LYP, CBS-RAD, thermochemistry.
Publisher: American Chemical Society (ACS)
Date: 04-07-2021
Publisher: Springer Science and Business Media LLC
Date: 18-04-2017
Publisher: Elsevier BV
Date: 11-2022
Publisher: American Chemical Society (ACS)
Date: 12-11-2010
DOI: 10.1021/JP9087546
Publisher: American Chemical Society (ACS)
Date: 02-06-2011
DOI: 10.1021/JP201810T
Abstract: We have used density functional theory to investigate how Al(13) cluster dimers can be formed with or without a bridging hydrogen. We have identified several stable dimers in which 0, 1, or 2 hydrogen atoms link two bare clusters together. Each of these structures can adsorb further H atoms in atop sites on the surface of the dimer. Additional dimers were identified with 3 and 4 H atoms linking the clusters but these are only stable in the multihydrogenated form. Reaction profiles for the formation of these dimers from a range of cluster and H atom combinations indicate that the dimer structures are energetically favored over the isolated clusters. This observation may have significant implications for the design of cluster-assembled materials.
Publisher: Springer Science and Business Media LLC
Date: 24-05-2022
DOI: 10.1007/S11104-022-05492-4
Abstract: This study identifies the contribution of leaf matter from in idual plant species on water repellency with a focus on the composition of organic compounds and the role of heat in releasing these compounds to soil. Leaf powder from four plant species ( Banksia menziesii , Eucalyptus marginata , Allocasuarina fraseriana , Xanthorrhoea preissii ) was mixed with acid-washed sand (AWS) under a range of temperatures and WR measured. Plant chemical composition was characterized by extraction of leaf powder and GC/MS analysis. Increasing concentrations of plant powder mixed with AWS increased WR for three species whereas for X. preissii there was no WR at any concentration. Heating increased WR for all species over the range of 30 to 120 °C. B. menziesii had the greatest WR, which was associated with the largest ersity of fatty acids and n -alcohols and highest concentration of alkanes, whereas X. preissii with the smallest WR had only C 16 alcohol and C 16 fatty acids at relatively low concentration. Physically mixing leaf powder with AWS allows the contribution of different plant species on WR to be directly examined. WR appears to be related to differences in the concentrations and ersity of n -alcohols, n- fatty acids, and high n -alkanes in the leaves. The observed temperature effects on WR provide insights into the kinetics of release and dispersal of organic compounds from interstitial material.
Publisher: American Chemical Society (ACS)
Date: 26-07-2002
DOI: 10.1021/JP0260752
Publisher: IOP Publishing
Date: 18-03-2009
DOI: 10.1088/0953-8984/21/14/144206
Abstract: In this paper, we present a comparison of the performance of a series of embedded atom method potentials for the evaluation of bulk and small aluminium cluster geometries and relative energies, against benchmark density functional theory calculations. In general, the non-pairwise potential-B (NP-B), which was parametrized against Al cluster data, performs the best.
Publisher: AIP Publishing
Date: 28-02-2003
DOI: 10.1063/1.1544731
Abstract: The G3-RAD, G3X-RAD, G3(MP2)-RAD, and G3X(MP2)-RAD, procedures, designed particularly for the prediction of reliable thermochemistry for free radicals, are formulated and their performance assessed using the G2/97 test set. The principal features of the RAD procedures include (a) the use of B3-LYP geometries and vibrational frequencies (in place of UHF and UMP2), including the scaling of vibrational frequencies so as to reproduce ZPVEs, (b) the use of URCCSD(T) [in place of UQCISD(T)] as the highest-level correlation procedure, and (c) the use of RMP (in place of UMP) to approximate basis-set-extension effects. G3-RAD and G3X-RAD are found to perform well overall with mean absolute deviations (MADs) from experiment of 3.96 and 3.65 kJ mol−1, respectively, compared with 4.26 and 4.02 kJ mol−1 for standard G3 and G3X. G3-RAD and G3X-RAD successfully predict heats of formation with MADs of 3.68 and 3.11 kJ mol−1, respectively (compared with 3.93 and 3.60 kJ mol−1 for standard G3 and G3X), and perform particularly well for radicals with MADs of 2.59 and 2.50 kJ mol−1, respectively (compared with 3.51 and 3.18 kJ mol−1 for standard G3 and G3X). The G3(MP2)-RAD and G3X(MP2)-RAD procedures give acceptable overall performance with mean absolute deviations from experiment of 5.17 and 4.92 kJ mol−1, respectively, compared with 5.44 and 5.23 kJ mol−1 for standard G3(MP2) and G3X(MP2). G3(MP2)-RAD and G3X(MP2)-RAD give improved performance over their standard counterparts for heats of formation (MADs=4.73 and 4.44 kJ mol−1, respectively, versus 4.94 and 4.64 kJ mol−1). G3(MP2)-RAD shows similar performance to G3(MP2) for radical heats of formation (MAD=5.10 versus 5.15 kJ mol−1) while G3X(MP2)-RAD performs significantly better than G3X(MP2) (MAD=4.67 versus 5.19 kJ mol−1).
Publisher: Elsevier BV
Date: 03-2023
Publisher: International Association of Advanced Materials
Date: 08-2017
Publisher: American Chemical Society (ACS)
Date: 07-01-2011
DOI: 10.1021/JP109804Y
Publisher: American Chemical Society (ACS)
Date: 02-2007
DOI: 10.1021/JP064554L
Publisher: American Chemical Society (ACS)
Date: 19-08-2005
DOI: 10.1021/JP0523524
Abstract: This study examines the adhesion of graphite to functionalized polyester surfaces using a range of qualitative and quantitative measures of theoretical adhesion. Modifications to the polyester surfaces include the addition of hydroxyl, carboxyl, or fluorine substituents with coverages of 0.4 and 0.9 groups per nm(2). In each case, the introduction of substituents to the surface of the polyester was calculated to lead to reduced adhesion to graphite. Effects of surface relaxation on adhesion are studied by employing different simulation protocols. The theoretical results suggest one mechanism to reduce adhesion to carbonaceous solids is to increase atomic roughness using strongly hydrophilic or alternatively strongly hydrophobic substituents.
Publisher: American Chemical Society (ACS)
Date: 03-03-2010
DOI: 10.1021/JP909544A
Abstract: This study examines intermolecular interactions of a monolayer of octadecanol (CH(3)(CH(2))(17)OH) on water as a function of surface density and temperature, using classical molecular dynamics simulations. We observe increased interaction between the alkyl chains (van der Waals) and hydroxyl groups (H-bonding) with increased surface density, which leads to increased order and packing within the monolayer. We also identified clear trends in the intermolecular interactions, ordering and packing of the monolayer molecules as a function of temperature. The observed trends can be closely related to features of the current empirical theories of evaporation resistance.
Publisher: Wiley
Date: 02-11-2022
Abstract: Acute kidney injury (AKI) is a common and serious post‐operative complication of cardiac surgery. The value of a predictive biomarker is determined not only by its predictive efficacy, but also by how early this prediction can be made. For a biomarker of cardiac surgery‐associated AKI, this is ideally during the intra‐operative period. Therefore, in 82 adult patients undergoing cardiac surgery requiring cardiopulmonary bypass (CPB), we prospectively compared the predictive efficacy of various blood and urinary biomarkers with that of continuous measurement of urinary oxygen tension (UPO 2 ) at pre‐determined intra‐ and post‐operative time‐points. None of the blood or urine biomarkers we studied showed predictive efficacy for post‐operative AKI when measured intra‐operatively. When treated as a binary variable (≤ or median for the whole cohort), the earliest excess risk of AKI was predicted by an increase in urinary neutrophil gelatinase‐associated lipocalin (NGAL) at 3 h after entry into the intensive care unit (odds ratio [95% confidence limits], 2.86 [1.14–7.21], p = 0.03). Corresponding time‐points were 6 h for serum creatinine (3.59 [1.40–9.20], p = 0.008), and 24 h for plasma NGAL (4.54 [1.73–11.90], p = 0.002) and serum cystatin C (6.38 [2.35–17.27], p = 0.001). In contrast, indices of intra‐operative urinary hypoxia predicted AKI after weaning from CPB, and in the case of a fall in UPO 2 to ≤10 mmHg, during the rewarming phase of CPB (3.00 [1.19–7.56], p = 0.02). We conclude that continuous measurement of UPO 2 predicts AKI earlier than plasma or urinary NGAL, serum cystatin C, or early post‐operative changes in serum creatinine.
Publisher: Elsevier BV
Date: 02-2023
DOI: 10.1053/J.JVCA.2022.11.008
Abstract: To determine if the administration of norepinephrine to patients recovering from on-pump cardiac surgery is associated with changes in urinary oxygen tension (PO Single center, prospective observational study. Surgical intensive care unit (ICU). A nonconsecutive s le of 93 patients recovering from on-pump cardiac surgery. In the ICU, norepinephrine was the most commonly used vasopressor agent (90% of patients, 84/93), with fewer patients receiving epinephrine (48%, 45/93) or vasopressin (4%, 4/93). During the 30-to-60-minute period after increasing the infused dose of norepinephrine (n = 89 instances), urinary PO In patients recovering from on-pump cardiac surgery, changes in norepinephrine dose are associated with reciprocal changes in urinary PO
Publisher: American Chemical Society (ACS)
Date: 27-07-2006
DOI: 10.1021/JP0622886
Abstract: This study examines the interaction of neutral and charged fullerenes with model silica and polyester surfaces. Molecular dynamics simulations at 298 K indicate that van der Waals forces are sufficiently strong in most cases to cause physisorption of the neutral fullerene particle onto the surfaces. The fullerenes are unable to penetrate the rigid silica surface but are generally able to at least partially infiltrate the flexible polymer surface by opening surface cavities. The introduction of charge to the fullerene generally leads to an increase in both the separation distance and Work of Separation with silica. However, the charged fullerenes generally exhibit significantly closer and stronger interactions with polyester films, with a distinct tendency to absorb into the "bulk" of the polymer. The separation distance and Work of Separation of C60 with each of the surfaces also depend greatly on the sign, magnitude, and localization of the charge on the particle. Cross-linking of the polyester can improve resistance to the neutral fullerene. Functionalization of the polyester surface (F and OH substituents) has been shown to prevent the C60 from approaching as close to the polyester surface. Fluorination leads to improved resistance to positively charged fullerenes, compared to the unmodified polyester. However, hydroxylation generally enables greater adhesion of charged fullerenes to the surface due to H-bonding and electrostatic attraction.
Publisher: CSIRO Publishing
Date: 2017
DOI: 10.1071/RD16110
Abstract: MicroRNAs (miRNAs) are known to control several reproductive functions, including oocyte maturation, implantation and early embryonic development. Recent advances in deep sequencing have allowed the analysis of all miRNAs of a s le. However, when working with embryos, due to the low RNA content, miRNA profiling is challenging because of the relatively large amount of total RNA required for library preparation protocols. In the present study we compared three different procedures for RNA extraction and prepared libraries using pools of 30 bovine blastocysts. In total, 14 of the 15 most abundantly expressed miRNAs were common to all three procedures. Furthermore, using miRDeep discovery and annotation software (Max Delbrück Center), we identified 1363 miRNA sequences, of which bta-miR-10b and bta-miR-378 were the most abundant. Most of the 179 genes identified as experimentally validated (86.6%) or predicted targets (13.4%) were associated with cancer canonical pathways. We conclude that reliable analysis of bovine blastocyst miRNAs can be achieved using the procedures described herein. The repeatability of the results across different procedures and independent replicates, as well as their consistency with results obtained in other species, support the biological relevance of these miRNAs and of the gene pathways they modulate in early embryogenesis.
Publisher: Elsevier BV
Date: 10-2017
Publisher: American Chemical Society (ACS)
Date: 29-04-2009
DOI: 10.1021/JP810688F
Abstract: We have investigated axial interactions of H(2) with Al(12)X (X = Mg, Al, and Si) clusters and found that homolytic dissociation leading to Al(12)XH and H atom proceeds without a barrier but is an extremely endothermic process. The calculated difference in energy of the addition and abstraction reactions indicates that any Al(12)X-based hydrogen storage technology that involves predissociation of H(2) will be limited by the competing processes. We have also discovered that while there is a modest barrier for dissociation of H(2) on a single Al(12)Mg cluster to give the dihydride, the process occurs spontaneously between two closely spaced Al(12)Mg clusters, resulting in the formation of two Al(12)MgH species. Doping of the cluster with an electropositive atom (Mg) enables the transfer of electron density to the Al cage, which enhances H(2) dissociation. The information gained can contribute to the design of novel solid-state materials made of doped Al clusters, which may ultimately be suitable for catalytic processes.
Publisher: American Chemical Society (ACS)
Date: 17-02-2010
DOI: 10.1021/JP911013T
Abstract: In this study we use density functional theory (DFT) to investigate the properties and H adsorption characteristics of structural isomers of the magnesium-doped aluminum cluster, Al(12)Mg. Our results show that the exohedral structure (exo-MgAl(12)) is significantly lower in energy (1.59 eV) than the endohedral structure (endo-Al(12)Mg) however, the exohedral structure shows significant structural distortion. Our calculations demonstrate that H binds favorably to both exohedral and endohedral structures. Generally, binding energies for H to both clusters range from approximately 2.3 to 2.5 eV with atop positions slightly favored, except for addition directly to the exohedral Mg atom, where the binding energy drops to 1.92 eV. We include a DFT molecular dynamics study of the endo-Al(12)Mg and endo-Al(12)MgH clusters which revealed the isomerization to the respective exostructures at finite temperatures (100-600 K). Interestingly, hydrogen adsorption appears to enhance the isomerization.
Publisher: Springer International Publishing
Date: 2022
Publisher: Springer Science and Business Media LLC
Date: 03-12-2020
Publisher: American Chemical Society (ACS)
Date: 04-12-2012
DOI: 10.1021/LA3023375
Abstract: Responsive surfaces show potential for many applications however, the molecular mechanisms of their responsive behavior are often dependent on the nature and properties of the substrate and this dependence is not fully understood. We present a molecular dynamics study on the mechanical response of poly(ethylene glycol) (PEG) grafted on substrates of varying flexibility in "dry" conditions. Our in silico surface loading tests show that when PEG is grafted onto a hard substrate (silica), there is a significant reduction in adhesion to a solid surface, owing to augmented steric repulsions at the interface. However, when the same chains are tethered onto a soft substrate (polyester), interfacial adhesion is strengthened. We find that the deformable substrate allows significant rearrangement of the subsurface and grafted segments during loading. Asperities along the rough soft surface also provide free volume for the tethered chains to occupy, enabling them to carpet the surface and increasing the density at the interface. Our results explain the molecular basis of the mechanical response of PEG when grafted onto hard and soft substrates and provide a rationale for surface protection using PEG.
Publisher: American Chemical Society (ACS)
Date: 28-05-2005
DOI: 10.1021/MA050415A
Publisher: Elsevier BV
Date: 03-2022
Publisher: Elsevier BV
Date: 2023
DOI: 10.1053/J.SEMTCVS.2022.05.003
Abstract: Mitral valve infective endocarditis (IE) in children is rare, and there are few reports on the outcomes of surgery in these patients. This study investigated the long-term outcomes of mitral valve repair in children with IE. Data were retrospectively obtained from medical records and correspondence. Univariable regression analyses were performed and outcomes including survival and freedom from reoperation were analyzed using the Kaplan-Meier method. Surgery for native mitral valve IE was performed in 39 patients between 1987 and 2020. Of these, 92.3% (36/39) of patients underwent mitral valve repair, while 7.7% (3/39) required replacement. Median age was 8 years. Preoperatively, 80.5% (29/36) of patients had moderate or greater mitral regurgitation. Congenital heart disease was present in 38.9% (14/36), while 11.1% (4/36) had rheumatic heart disease and 25.0% (9/36) had prior cardiac surgery. Postoperatively, only 1 patient (2.8%, 1/36) had moderate or greater residual mitral regurgitation. There were 2 early deaths (5.6%, 2/36), with survival being 94.1% (95%CI, 78.5-98.5) at 15 years. At 10 years, freedom from reoperation was 62.9% (95%CI, 41.0-78.5) while freedom from mitral valve replacement was 80.2% (95%CI, 55.5-92.3). Larger vegetation size was a risk factor for embolic events both pre- and postoperatively (OR, 1.15, P = 0.02). Mitral valve repair is feasible in the majority of children requiring surgery for mitral valve IE. Survival is excellent, and at 10 years, approximately two-thirds of patients are free from mitral reoperation, and 80% are free from replacement. Larger vegetation size is associated with an increased risk of embolic events.
Publisher: Elsevier BV
Date: 05-2016
Publisher: Elsevier BV
Date: 12-2016
Publisher: Wiley
Date: 13-02-2017
Publisher: Informa UK Limited
Date: 05-2005
Publisher: Elsevier BV
Date: 11-2023
Publisher: American Chemical Society (ACS)
Date: 31-07-2019
Abstract: Soil water repellency (SWR) is an extensively occurring phenomenon on natural and agricultural soils with a severe impact on soil water relations and thus crop yields and ecosystem productivity. It is caused by long chain hiphilic compounds that originate from plant cuticular waxes. However, the severity of SWR varies with soil physical properties and the concentration of the compounds closely associated with producing hydrophobic coatings on soil surfaces. The induction of SWR by hexadecane, isopropyl tetradecanoate, and palmitic acid (PA), as pure (in idual) coatings and as coatings composed of binary mixtures, was investigated by applying a range of loadings on acid-washed sand (AWS) (300-500 μm diameter) and AWS with 5% kaolinite. Molarity of ethanol droplet (MED) tests were conducted to assess the severity of SWR. Palmitic acid was very effective at inducing SWR at loadings of >0.5 × 10
Publisher: Elsevier BV
Date: 03-2019
Publisher: American Chemical Society (ACS)
Date: 23-09-2004
DOI: 10.1021/JA046204N
Abstract: Peptidylglycine alpha-amidating monooxygenase catalyzes the biosynthesis of peptide hormones through radical cleavage of the C-terminal glycine residues of the corresponding prohormones. We have correlated ab initio calculations of radical stabilization energies and studies of free radical brominations with the extent of catalysis displayed by peptidylglycine alpha-amidating monooxygenase, to identify classes of inhibitors of the enzyme. In particular we find that, in closely related systems, the substitution of glycolate for glycine reduces the calculated radical stabilization energy by 34.7 kJ mol(-1), decreases the rate of bromination with N-bromosuccinimide at reflux in carbon tetrachloride by a factor of at least 2000, and stops catalysis by the monooxygenase, while maintaining binding to the enzyme.
Publisher: CSIRO Publishing
Date: 2017
DOI: 10.1071/SR15297
Abstract: Two wet digestion methods were evaluated using pure kaolinite as background for quantifying small concentrations of carbon ( .05% total organic carbon (TOC)) in deep kaolinitic regolith in south-western Australia. The limit of detection and limit of quantification of the Walkley–Black method (0.015 and 0.050% TOC respectively) were approximately five times lower than those of the Heanes method (0.085 and 0.281% TOC respectively). Both methods showed excellent linearity (R2 .99) using prepared standards (lignin, humic acid, cellulose and chitin mixed with kaolinite and their combinations), in the concentration range 0.008–1.000% TOC. However, the percentage carbon recovery values were underestimated for chitin. The Walkley–Black method (TOCWB, %) was evaluated with 94 calibration and 27 validation deep soil s les (1–35m soil depth) and compared with a dry combustion (Elementar) technique (TOCactual, %). The predictive equation (TOCactual=1.66TOCWB+0.018) (R2=0.91) obtained from the calibration set agreed well with the benchmark dry combustion values (root mean square error=0.017) and is recommended for quantification of deep soil carbon in other kaolinitic regoliths.
Publisher: Springer Science and Business Media LLC
Date: 17-08-2016
Publisher: Royal Society of Chemistry (RSC)
Date: 2011
DOI: 10.1039/C1OB05196B
Abstract: The bond dissociation energies (BDEs) and radical stabilization energies (RSEs) which result from 166 reactions that lead to carbon-centered radicals of the type ˙CH(2)X, ˙CHXY and ˙CXYZ, where X, Y and Z are any of the fourteen substituents H, F, Cl, NH(2), OH, SH, CH[double bond, length as m-dash]CH(2), C[triple bond, length as m-dash]CH, BH(2), CHO, COOH, CN, CH(3), and CF(3), were calculated using spin-restricted and -unrestricted variants of the double-hybrid B2-PLYP method with the 6-311+G(3df,2p) basis set. The interactions of substituents X, Y, and Z in both the radicals (˙CXYZ) and in the precursor closed-shell molecules (CHXYZ), as well as the extent of additivity of such interactions, were investigated by calculating radical interaction energies (RIEs), molecule interaction energies (MIEs), and deviations from additivity of RSEs (DARSEs) for a set of 152 reactions that lead to di- (˙CHXY) and tri- (˙CXYZ) substituted carbon-centered radicals. The pairwise quantities describing the effects of pairs of substituents in trisubstituted systems, namely pairwise MIEs (PMIEs), pairwise RIEs (PRIEs) and deviations from pairwise additivity of RSEs (DPARSEs), were also calculated for the set of 61 reactions that lead to trisubstituted radicals (˙CXYZ). Both ROB2-PLYP and UB2-PLYP were found to perform quite well in predicting the quantities related to the stabilities of carbon-centered radicals when compared with available experimental data and with the results obtained from the high-level composite method G3X(MP2)-RAD. Particular selections of substituents or combinations of substituents from the current test set were found to lead to specially stable radicals, increasing the RSEs to a maximum of +68.2 kJ mol(-1) for monosubstituted radicals ˙CH(2)X (X = CH[double bond, length as m-dash]CH(2)), +131.7 kJ mol(-1) for disubstituted radicals ˙CHXY (X = NH(2), Y = CHO), and +177.1 kJ mol(-1) for trisubstituted radicals ˙CXYZ (X = NH2, Y = Z = CHO).
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C2SM27695J
Publisher: American Chemical Society (ACS)
Date: 23-10-2008
DOI: 10.1021/JP804840F
Publisher: Springer Science and Business Media LLC
Date: 11-2006
DOI: 10.1038/NATURE05301
Abstract: Precise knowledge of the phase relationship between climate changes in the two hemispheres is a key for understanding the Earth's climate dynamics. For the last glacial period, ice core studies have revealed strong coupling of the largest millennial-scale warm events in Antarctica with the longest Dansgaard-Oeschger events in Greenland through the Atlantic meridional overturning circulation. It has been unclear, however, whether the shorter Dansgaard-Oeschger events have counterparts in the shorter and less prominent Antarctic temperature variations, and whether these events are linked by the same mechanism. Here we present a glacial climate record derived from an ice core from Dronning Maud Land, Antarctica, which represents South Atlantic climate at a resolution comparable with the Greenland ice core records. After methane synchronization with an ice core from North Greenland, the oxygen isotope record from the Dronning Maud Land ice core shows a one-to-one coupling between all Antarctic warm events and Greenland Dansgaard-Oeschger events by the bipolar seesaw6. The litude of the Antarctic warm events is found to be linearly dependent on the duration of the concurrent stadial in the North, suggesting that they all result from a similar reduction in the meridional overturning circulation.
Publisher: American Chemical Society (ACS)
Date: 21-03-2011
DOI: 10.1021/JP1116867
Abstract: This study compares the performance of the all-atom molecular dynamics force fields OPLS-AA and COMPASS, and the united-atom GROMOS96 ff53a6 force field, for organic monolayers at aqueous interfaces, as a function of surface density, temperature, and system size. Where possible, comparison with experimental data was undertaken and used to scrutinize the performance of each force field. We find close agreement between the all-atom force fields (OPLS and COMPASS) and experiment for the description of organic monolayers on water. However, the united-atom force field 53a6 tends to exhibit poorer agreement than the all-atom force fields.
Publisher: Springer Science and Business Media LLC
Date: 21-06-2017
Publisher: Springer Science and Business Media LLC
Date: 29-08-2019
Publisher: American Chemical Society (ACS)
Date: 15-07-2003
DOI: 10.1021/JP035042Z
Publisher: Elsevier BV
Date: 11-2013
Publisher: American Chemical Society (ACS)
Date: 26-01-2005
DOI: 10.1021/MA047814A
Publisher: CSIRO Publishing
Date: 2003
DOI: 10.1071/CH02255
Abstract: A homoanomeric effect is found to stabilize the 1,2-dimethoxyethyl radical (CH3O–ĊH–CH2OCH3) in a conformation in which the singly-occupied orbital at the radical centre is approximately coplanar with the p-type lone pair on the α-oxygen and with the β-C–O bond. The magnitude of this stabilization is predicted to be ~10–12 kJ mol−1 at the G3(MP2)-RAD and CBS-RAD levels of theory.
Publisher: American Chemical Society (ACS)
Date: 24-01-2018
Publisher: Elsevier BV
Date: 04-2016
Publisher: American Chemical Society (ACS)
Date: 11-04-2007
DOI: 10.1021/JP068239A
Publisher: American Chemical Society (ACS)
Date: 15-06-2001
DOI: 10.1021/JP010442C
Publisher: Elsevier BV
Date: 11-2020
Publisher: Elsevier BV
Date: 10-2015
Publisher: Elsevier BV
Date: 03-2018
Publisher: Oxford University Press (OUP)
Date: 20-04-2023
DOI: 10.1093/BJS/ZNAD092
Abstract: Healthcare cannot achieve net-zero carbon without addressing operating theatres. The aim of this study was to prioritize feasible interventions to reduce the environmental impact of operating theatres. This study adopted a four-phase Delphi consensus co-prioritization methodology. In phase 1, a systematic review of published interventions and global consultation of perioperative healthcare professionals were used to longlist interventions. In phase 2, iterative thematic analysis consolidated comparable interventions into a shortlist. In phase 3, the shortlist was co-prioritized based on patient and clinician views on acceptability, feasibility, and safety. In phase 4, ranked lists of interventions were presented by their relevance to high-income countries and low–middle-income countries. In phase 1, 43 interventions were identified, which had low uptake in practice according to 3042 professionals globally. In phase 2, a shortlist of 15 intervention domains was generated. In phase 3, interventions were deemed acceptable for more than 90 per cent of patients except for reducing general anaesthesia (84 per cent) and re-sterilization of ‘single-use’ consumables (86 per cent). In phase 4, the top three shortlisted interventions for high-income countries were: introducing recycling reducing use of anaesthetic gases and appropriate clinical waste processing. In phase 4, the top three shortlisted interventions for low–middle-income countries were: introducing reusable surgical devices reducing use of consumables and reducing the use of general anaesthesia. This is a step toward environmentally sustainable operating environments with actionable interventions applicable to both high– and low–middle–income countries.
Publisher: Elsevier BV
Date: 2016
Publisher: Wiley
Date: 06-11-2019
DOI: 10.1002/QUA.26059
Publisher: Elsevier BV
Date: 03-2007
Location: No location found
Location: Spain
Start Date: 2014
End Date: 2019
Funder: Grains Research and Development Corporation
View Funded ActivityStart Date: 2011
End Date: 2013
Funder: Australian Research Council
View Funded ActivityStart Date: 2009
End Date: 2012
Funder: Australian Research Council
View Funded ActivityStart Date: 03-2010
End Date: 12-2013
Amount: $294,000.00
Funder: Australian Research Council
View Funded Activity