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  • Articles  (43)
  • Computational Chemistry and Molecular Modeling  (27)
  • Biogeochemistry  (16)
  • 2020-2023  (16)
  • 1965-1969  (27)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 373-376 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 913-930 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A theory for handling non-orthogonal radial orbitals of two shells of atomic electrons based on the mathematical apparatus of irreducible tensor operators is presented. The general expressions for one- and two-electron operator matrix elements are given.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
    Additional Material: 5 Tab.
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  • 6
    Publication Date: 2022-12-22
    Description: © The Author(s), 2022. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Subhas, A., Marx, L., Reynolds, S., Flohr, A., Mawji, E., Brown, P., & Cael, B. Microbial ecosystem responses to alkalinity enhancement in the North Atlantic Subtropical Gyre. Frontiers in Climate, 4, (2022): 784997, https://doi.org/10.3389./fclim.2022.784997
    Description: In addition to reducing carbon dioxide (CO2) emissions, actively removing CO2 from the atmosphere is widely considered necessary to keep global warming well below 2°C. Ocean Alkalinity Enhancement (OAE) describes a suite of such CO2 removal processes that all involve enhancing the buffering capacity of seawater. In theory, OAE both stores carbon and offsets ocean acidification. In practice, the response of the marine biogeochemical system to OAE must be demonstrably negligible, or at least manageable, before it can be deployed at scale. We tested the OAE response of two natural seawater mixed layer microbial communities in the North Atlantic Subtropical Gyre, one at the Western gyre boundary, and one in the middle of the gyre. We conducted 4-day microcosm incubation experiments at sea, spiked with three increasing amounts of alkaline sodium salts and a 13C-bicarbonate tracer at constant pCO2. We then measured a suite of dissolved and particulate parameters to constrain the chemical and biological response to these additions. Microbial communities demonstrated occasionally measurable, but mostly negligible, responses to alkalinity enhancement. Neither site showed a significant increase in biologically produced CaCO3, even at extreme alkalinity loadings of +2,000 μmol kg−1. At the gyre boundary, alkalinity enhancement did not significantly impact net primary production rates. In contrast, net primary production in the central gyre decreased by ~30% in response to alkalinity enhancement. The central gyre incubations demonstrated a shift toward smaller particle size classes, suggesting that OAE may impact community composition and/or aggregation/disaggregation processes. In terms of chemical effects, we identify equilibration of seawater pCO2, inorganic CaCO3 precipitation, and immediate effects during mixing of alkaline solutions with seawater, as important considerations for developing experimental OAE methodologies, and for practical OAE deployment. These initial results underscore the importance of performing more studies of OAE in diverse marine environments, and the need to investigate the coupling between OAE, inorganic processes, and microbial community composition.
    Description: AS was supported through WHOI internal and Assistant Scientist Startup funding. LM and SR were supported by the University of Portsmouth Ph.D. scheme and the UK NERC National Capability programme CLASS (Climate Linked Atlantic Sector Science) ECR Fellowship. BC, AF, EM, and PB were supported by the UK NERC National Capability programme CLASS, grant number NE/R015953/1.
    Keywords: Climate—change ; Ocean alkalinity enhancement ; Biogeochemistry ; North Atlantic ; Carbon flux
    Repository Name: Woods Hole Open Access Server
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  • 7
    Publication Date: 2022-10-31
    Description: Dataset: Kelp forest pumping data - pH
    Description: pH measured in situ over depth in the kelp forest (36° 37.3’ N, 121° 54.1’ W) recorded in July 2018. For a complete list of measurements, refer to the full dataset description in the supplemental file 'Dataset_description.pdf'. The most current version of this dataset is available at: https://www.bco-dmo.org/dataset/826162
    Description: NSF Division of Ocean Sciences (NSF OCE) OCE-1737096, NSF Division of Ocean Sciences (NSF OCE) OCE-1737176
    Keywords: Ocean acidification ; Kelp forest ; Biogeochemistry ; Spatiotemporal variability ; Upwelling ; In situ pumping ; PH
    Repository Name: Woods Hole Open Access Server
    Type: Dataset
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  • 8
    Publication Date: 2022-10-31
    Description: Dataset: Nighttime Surface Chlorophyll a
    Description: Nighttime surface chlorophyll-a concentrations at the MBARI OA1 Buoy (36° 37.373’ N, 121 ° 54.000’ W) from June to October 2018 For a complete list of measurements, refer to the full dataset description in the supplemental file 'Dataset_description.pdf'. The most current version of this dataset is available at: https://www.bco-dmo.org/dataset/822494
    Description: NSF Division of Ocean Sciences (NSF OCE) OCE-1737096, NSF Division of Ocean Sciences (NSF OCE) OCE-1737176
    Keywords: Ocean acidification ; Kelp forest ; Biogeochemistry ; Spatiotemporal variability ; Upwelling ; Chlorophyll a
    Repository Name: Woods Hole Open Access Server
    Type: Dataset
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  • 9
    Publication Date: 2022-10-27
    Description: © The Author(s), 2020. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Vallino, J. J., & Tsakalakis, I. Phytoplankton temporal strategies increase entropy production in a marine food web model. Entropy, 22(11), (2020): E1249, doi:10.3390/e22111249.
    Description: We develop a trait-based model founded on the hypothesis that biological systems evolve and organize to maximize entropy production by dissipating chemical and electromagnetic free energy over longer time scales than abiotic processes by implementing temporal strategies. A marine food web consisting of phytoplankton, bacteria, and consumer functional groups is used to explore how temporal strategies, or the lack thereof, change entropy production in a shallow pond that receives a continuous flow of reduced organic carbon plus inorganic nitrogen and illumination from solar radiation with diel and seasonal dynamics. Results show that a temporal strategy that employs an explicit circadian clock produces more entropy than a passive strategy that uses internal carbon storage or a balanced growth strategy that requires phytoplankton to grow with fixed stoichiometry. When the community is forced to operate at high specific growth rates near 2 d−1, the optimization-guided model selects for phytoplankton ecotypes that exhibit complementary for winter versus summer environmental conditions to increase entropy production. We also present a new type of trait-based modeling where trait values are determined by maximizing entropy production rather than by random selection.
    Description: This research was funded by the Simons Foundation grant 549941 (J.J.V., I.T.) and NSF awards: 1558710 (J.J.V., I.T.), 1655552, 1637630, 1841599 (J.J.V.).
    Keywords: Maximum entropy production ; Trait-based modeling ; Temporal strategy ; Circadian rhythm ; Biogeochemistry ; Food web model
    Repository Name: Woods Hole Open Access Server
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  • 10
    Publication Date: 2022-10-27
    Description: © The Author(s), 2021. This article is distributed under the terms of the Creative Commons Attribution License. The definitive version was published in Rastetter, E. B., Griffin, K. L., Rowe, R. J., Gough, L., McLaren, J. R., & Boelman, N. T. Model responses to CO(2) and warming are underestimated without explicit representation of Arctic small-mammal grazing. Ecological Applications, (2021): e02478, https://doi.org/10.1002/eap.2478.
    Description: We use a simple model of coupled carbon and nitrogen cycles in terrestrial ecosystems to examine how “explicitly representing grazers” vs. “having grazer effects implicitly aggregated in with other biogeochemical processes in the model” alters predicted responses to elevated carbon dioxide and warming. The aggregated approach can affect model predictions because grazer-mediated processes can respond differently to changes in climate compared with the processes with which they are typically aggregated. We use small-mammal grazers in a tundra as an example and find that the typical three-to-four-year cycling frequency is too fast for the effects of cycle peaks and troughs to be fully manifested in the ecosystem biogeochemistry. We conclude that implicitly aggregating the effects of small-mammal grazers with other processes results in an underestimation of ecosystem response to climate change, relative to estimations in which the grazer effects are explicitly represented. The magnitude of this underestimation increases with grazer density. We therefore recommend that grazing effects be incorporated explicitly when applying models of ecosystem response to global change.
    Description: This work was supported in part by the National Science Foundation under NSF grants 1651722, 1637459, 1603560, 1556772, 1841608 to E.B.R.; 1603777 to N.T.B. and K.L.G.; 1603654 to R.J.R.; 1603760 to L.G.; and 1603677 to J.R.M.
    Keywords: Arctic tundra ; Biogeochemistry ; Carbon cycling ; Carbon-nitrogen ecosystem model ; Climate change ; Nitrogen cycling ; Population cycles ; Small-mammal herbivores
    Repository Name: Woods Hole Open Access Server
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