Isolable heteroleptic tris(metallocenes) containing five-membered and larger rings remain extremely scarce. The utilization of tripositive rare-earth-metal ions with ionic radii >1 Å allowed access to unprecedented and sterically congested dibenzocyclooctatetraenyl (dbCOT) metallocenes, [K(crypt-222)][Cptet2RE(η2-dbCOT)] (RE = Y (1), Dy (2); Cptet = tetramethylcyclopentadienyl), through a salt metathesis reaction involving Cptet2RE(BPh4) and the potassium salt of the dbCOT dianion. The solid-state structures were investigated by single-crystal X-ray diffraction, magnetometry, and IR spectroscopy and provided evidence for the first crystallographically characterized (dbCOT)2– anion in a complex containing d- or f-block metals. Remarkably, the (Cptet)− ligands force a distortion from planarity within the (dbCOT)2– moiety, engendering a rare η2-bonding motif, as opposed to the classical η8 conformation observed in complexes bearing a (COT)2– ion. The η2 coordination mode was proven crystallographically between 100 and 298 K and computationally (DFT and NBO). Furthermore, nucleus independent chemical shift (NICS) calculations uncovered significant ring current within the dbCOT ligand. The solution-state properties of 1 and 2 were analyzed via cyclic voltammetry, NMR, and UV–vis spectroscopy. Cyclic voltammograms of 1 and 2 exhibit a quasi-reversible feature indicating the accessibility of complexes with dbCOT in two oxidation states (dbCOT2–/3–•). Importantly, the dysprosium congener, 2, is a zero-field single-molecule magnet (SMM).Isolable heteroleptic tris(metallocenes) containing five-membered and larger rings remain extremely scarce. The utilization of tripositive rare-earth-metal ions with ionic radii >1 Å allowed access to unprecedented and sterically congested dibenzocyclooctatetraenyl (dbCOT) metallocenes, [K(crypt-222)][Cptet2RE(η2-dbCOT)] (RE = Y (1), Dy (2); Cptet = tetramethylcyclopentadienyl), through a salt metathesis reaction involving Cptet2RE(BPh4) and the potassium salt of the dbCOT dianion. The solid-state structures were investigated by single-crystal X-ray diffraction, magnetometry, and IR spectroscopy and provided evidence for the first crystallographically characterized (dbCOT)2– anion in a complex containing d- or f-block metals. Remarkably, the (Cptet)− ligands force a distortion from planarity within the (dbCOT)2– moiety, engendering a rare η2-bonding motif, as opposed to the classical η8 conformation observed in complexes bearing a (COT)2– ion. The η2 coordination mode was proven crystallographically between 100 and 298 K and computationally (DFT and NBO). Furthermore, nucleus independent chemical shift (NICS) calculations uncovered significant ring current within the dbCOT ligand. The solution-state properties of 1 and 2 were analyzed via cyclic voltammetry, NMR, and UV–vis spectroscopy. Cyclic voltammograms of 1 and 2 exhibit a quasi-reversible feature indicating the accessibility of complexes with dbCOT in two oxidation states (dbCOT2–/3–•). Importantly, the dysprosium congener, 2, is a zero-field single-molecule magnet (SMM).

VL - 61 SN - 0020-1669 UR - https://doi.org/10.1021/acs.inorgchem.1c03230 IS - 5 ER - TY - JOUR T1 - Isolation of the elusive bisbenzimidazole Bbim3−˙ radical anion and its employment in a metal complex JF - Chemical Science Y1 - 2022 A1 - Benner, Florian A1 - Demir, Selvan AB -The discovery of singular organic radical ligands is a formidable challenge due to high reactivity arising from the unpaired electron. Matching radical ligands with metal ions to engender magnetic coupling is crucial for eliciting preeminent physical properties such as conductivity and magnetism that are crucial for future technologies. The metal-radical approach is especially important for the lanthanide ions exhibiting deeply buried 4f-orbitals. The radicals must possess a high spin density on the donor atoms to promote strong coupling. Combining diamagnetic 89Y (I = 1/2) with organic radicals allows for invaluable insight into the electronic structure and spin-density distribution. This approach is hitherto underutilized, possibly owing to the challenging synthesis and purification of such molecules. Herein, evidence of an unprecedented bisbenzimidazole radical anion (Bbim3−˙) along with its metalation in the form of an yttrium complex, [K(crypt-222)][(Cp*2Y)2(μ-Bbim˙)] is provided. Access of Bbim3−˙ was feasible through double-coordination to the Lewis acidic metal ion and subsequent one-electron reduction, which is remarkable as Bbim2− was explicitly stated to be redox-inactive in closed-shell complexes. Two molecules containing Bbim2− (1) and Bbim3−˙ (2), respectively, were thoroughly investigated by X-ray crystallography, NMR and UV/Vis spectroscopy. Electrochemical studies unfolded a quasi-reversible feature and emphasize the role of the metal centre for the Bbim redox-activity as neither the free ligand nor the Bbim2− complex led to analogous CV results. Excitingly, a strong delocalization of the electron density through the Bbim3−˙ ligand was revealed via temperature-dependent EPR spectroscopy and confirmed through DFT calculations and magnetometry, rendering Bbim3−˙ an ideal candidate for single-molecule magnet design.

SN - 2041-6520 UR - http://dx.doi.org/10.1039/D1SC07245E JO - Chem. Sci. ER - TY - JOUR T1 - Taming salophen in rare earth metallocene chemistry JF - Inorg. Chem. Front. Y1 - 2022 A1 - Castellanos, Ernesto A1 - Benner, Florian A1 - Demir, Selvan AB -A series of multinuclear metallocenes composed of a tBusalophen dianion bound to two rare earth metal ions{,} where each is encased in a bis-pentamethylcyclopentadienyl scaffold{,} was realized. The isolated molecules (Cp*2RE)2(μ-tBusalophen){,} where RE = Gd (1){,} Dy (2){,} and Y (3){,} constitute the first salophen-bridged metallocene complexes for any metal ion. 1–3 were characterised by X-ray crystallography{,} cyclic voltammetry{,} IR{,} NMR{,} and UV-Vis-NIR spectroscopy. Cyclic voltammograms of 1–3 excitingly exhibit quasi-reversable features attributed to the (tBusalophen2−/tBusalophen3−˙) redox couple. DFT calculations on 3 uncovered the highest occupied molecular orbital to be primarily localized on the metallocene and phenolate moieties of the tBusalophen ligand. Furthermore{,} the nuclear spin I = ½ for yttrium allowed the collection of 89Y NMR spectra for 3. Magnetic studies revealed slow magnetic relaxation{,} placing 2 among dysprosocenium-based single-molecule magnets containing a doubly anionic ligand in the equatorial plane.

UR - http://dx.doi.org/10.1039/D1QI01331A ER - TY - JOUR T1 - Development and evaluation of CO2 transport in MPAS-A v6.3 JF - Geoscientific Model Development Y1 - 2021 A1 - Zheng, T. A1 - Feng, S. A1 - Davis, K. J. A1 - Pal, S. A1 - Morguí, J.-A. AB -Chemistry transport models (CTMs) play an important role in understanding fluxes and atmospheric distribution of carbon dioxide (CO_{2}). They have been widely used for modeling CO_{2} transport through forward simulations and inferring fluxes through inversion systems. With the increasing availability of high-resolution observations, it has been become possible to estimate CO_{2} fluxes at higher spatial resolution. In this work, we implemented CO_{2} transport in the Model for Prediction Across Scales – Atmosphere (MPAS-A). The objective is to use the variable-resolution capability of MPAS-A to enable a high-resolution CO_{2} simulation in a limited region with a global model. Treating CO_{2} as an inert tracer, we implemented in MPAS-A (v6.3) the CO_{2} transport processes, including advection, vertical mixing by boundary layer scheme, and convective transport. We first evaluated the newly implemented model's tracer mass conservation and then its CO_{2} simulation accuracy. A 1-year (2014) MPAS-A simulation is evaluated at the global scale using CO_{2} measurements from 50 near-surface stations and 18 Total Carbon Column Observing Network (TCCON) stations. The simulation is also compared with two global models: National Oceanic and Atmospheric Administration (NOAA) CarbonTracker v2019 (CT2019) and European Centre for Medium-Range Weather Forecasts (ECMWF) Integrated Forecasting System (IFS). A second set of simulation (2016–2018) is used to evaluate MPAS-A at regional scale using Atmospheric Carbon and Transport – America (ACT-America) aircraft CO_{2} measurements over the eastern United States. This simulation is also compared with CT2019 and a 27 km WRF-Chem simulation. The global-scale evaluations show that MPAS-A is capable of representing the spatial and temporal CO_{2} variation with a comparable level of accuracy as IFS of similar horizontal resolution. The regional-scale evaluations show that MPAS-A is capable of representing the observed atmospheric CO_{2} spatial structures related to the midlatitude synoptic weather system, including the warm versus cold sector distinction, boundary layer to free troposphere difference, and frontal boundary CO_{2} enhancement. MPAS-A's performance in representing these CO_{2} spatial structures is comparable to the global model CT2019 and regional model WRF-Chem.

Introducing spin onto organic ligands that are coordinated to rare earth metal ions allows direct exchange with metal spin centres. This is particularly relevant for the deeply buried 4f-orbitals of the lanthanide ions that can give rise to unparalleled magnetic properties. For efficacy of exchange coupling{,} the donor atoms of the radical ligand require high-spin density. Such molecules are extremely rare owing to their reactive nature that renders isolation and purification difficult. Here{,} we demonstrate that a 2{,}2′-azopyridyl (abpy) radical (S = 1/2) bound to the rare earth metal yttrium can be realized. This molecule represents the first rare earth metal complex containing an abpy radical and is unambigously characterized by X-ray crystallography{,} NMR{,} UV-Vis-NIR{,} and IR spectroscopy. In addition{,} the most stable isotope 89Y with a natural abundance of 100% and a nuclear spin of ½ allows an in-depth analysis of the yttrium–radical complex via EPR and HYSCORE spectroscopy. Further insight into the electronic ground state of the radical azobispyridine-coordinated metal complex was realized through unrestricted DFT calculations{,} which suggests that the unpaired spin density of the SOMO is heavily localized on the azo and pyridyl nitrogen atoms. The experimental results are supported by NBO calculations and give a comprehensive picture of the spin density of the azopyridyl ancillary ligand. This unexplored azopyridyl radical anion in heavy element chemistry bears crucial implications for the design of molecule-based magnets particularly comprising anisotropic lanthanide ions.

UR - http://dx.doi.org/10.1039/D1SC04285H ER - TY - JOUR T1 - Global variations of Earth's 520- and 560-km discontinuities JF - Earth and Planetary Science Letters Y1 - 2020 A1 - Dongdong Tian A1 - Mingda Lv A1 - S. Shawn Wei A1 - Susannah M. Dorfman A1 - Peter M. Shearer KW - 520-km discontinuity KW - 560-km discontinuity KW - mantle phase transformations KW - mantle transition zone KW - oceanic crust recycling KW - SS precursors AB -We investigate seismic discontinuities in the mantle transition zone (MTZ) by analyzing SS precursors recorded at global seismic stations. Our observations confirm the global existence of the 520-km discontinuity. Although substantial regional depth variations in the 520-km discontinuity are generally correlated with temperature in the mid-MTZ, they cannot be fully explained by the Clapeyron slope of the wadsleyite-ringwoodite phase transition, suggesting both thermal and compositional heterogeneities in the MTZ. A second discontinuity at âŒ560-km depth, previously interpreted as splitting of the 520-km discontinuity, is most commonly detected in cold subduction zones and hot mantle regions. The depth separation between the 520- and 560-km discontinuities varies from âŒ80 km in cold regions to âŒ40 km in hot areas. The exsolution of calcium-perovskite (Ca-pv) from majorite garnet has been proposed to explain the velocity and density changes across the 560-km discontinuity. However, the gradual exsolution of perovskite and partitioning of Ca and Al between perovskite and garnet appear inconsistent with the relatively âsharpâ discontinuity in seismic observations and thus need to be revisited in the future. Nevertheless, because the only known transition in major minerals at this depth in the MTZ is the formation of Ca-pv, the existence of the 560-km discontinuity may imply localized high calcium concentrations in the mid-MTZ possibly related to the recycling of oceanic crust.

VL - 552 UR - http://www.sciencedirect.com/science/article/pii/S0012821X20305446 ER - TY - JOUR T1 - Manifold methods for assimilating geophysical and meteorological data in Earth system models and their components JF - Journal of Hydrology Y1 - 2017 A1 - Ammar Safaie A1 - Chinh Dang A1 - Han Qiu A1 - Hayder Radha A1 - Phanikumar, M.S. AB -A novel manifold method of reconstructing dynamically evolving spatial fields is presented for assimilating data from sensor networks in integrated land surface – subsurface, oceanic/lake models. The method was developed based on the assumption that data can be mapped onto an underlying differential manifold. In this study, the proposed method was used to reconstruct meteorological forcing over Lake Michigan, the bathymetry of an inland lake (Gull Lake), and precipitation over the Grand River watershed in Michigan. In the first case study, hourly meteorological forcing data were reconstructed and used to run a three-dimensional hydrodynamic model of Lake Michigan and to quantify the improvement that results from the use of the new method. In the second example, the bathymetry of Gull Lake was reconstructed from measured scatter point data using the manifold technique. A hydrodynamic model of Gull Lake was developed and refined using the improved bathymetry. In the last case study, improved daily participation data for a six-year period over the Grand River watershed were used as input to an integrated, distributed hydrologic model. All three examples illustrate the superior performance of the manifold method over standard methods in terms of accuracy and computational efficiency. Our results also indicate that using the cross-validation technique to evaluate the performance of data reconstruction methods can lead to misleading conclusions about their relative performance.

VL - 544 UR - http://hydrology1.weebly.com/uploads/6/6/2/1/66216077/jh_safaie.pdf ER - TY - JOUR T1 - Bonds, bands, and band gaps in tetrahedrally bonded ternary compounds: The role of group V lone pairs JF - Journal of Physics and Chemistry of Solids Y1 - 2014 A1 - Do, Dat T. A1 - S. D. Mahanti VL - 75 UR - http://www.sciencedirect.com/science/article/pii/S0022369713003892 IS - 4 ER - TY - JOUR T1 - Determining the rp-Process Flow through 56Ni: Resonances in 57Cu(p,g)58Zn Indentified with GRETINA JF - PHYSICAL REVIEW LETTERS Y1 - 2014 A1 - C. Langer A1 - F. Montes A1 - A. Aprahamian A1 - D.W. Bardayan A1 - D. Bazin A1 - B. A. Brown A1 - J. Browne A1 - H. Crawford A1 - R. Cyburt A1 - C. Domingo-Pardo A1 - A. Gade A1 - S. George A1 - P. Hosmer A1 - L. Keek A1 - A. Kontos A1 - I.Y. Lee A1 - A. Lemasson A1 - E. Lunderberg A1 - Y. Maeda A1 - M. Matos A1 - Z. Meisel A1 - S. Noji A1 - F.M. Nunes A1 - A. Nystrom A1 - G. Perdikakis A1 - J. Pereira A1 - S.J. Quinn A1 - F. Recchia A1 - H. Schatz A1 - M. Scott A1 - K. Siegl A1 - A. Simon A1 - M. Smith A1 - A. Spyrou A1 - J. Stevens A1 - S.R. Stroberg A1 - D. Weisshaar A1 - J. Wheeler A1 - K. Wimmer A1 - R.G.T. Zegers VL - 113 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.032502 ER - TY - JOUR T1 - Gill bacteria enable a novel digestive strategy in a wood-feeding mollusk JF - PNAS Y1 - 2014 A1 - Roberta M O'Connor A1 - Jennifer M Fung A1 - Koty H Sharp A1 - Jack S Benner A1 - Colleen McClung A1 - Shelley Cushing A1 - Elizabeth R Lamkin A1 - Alexey I Fomenkov A1 - Bernard Henrissat A1 - Yuri Y Londer A1 - Matthew B Scholz A1 - Janos Posfai A1 - Stephanie Malfatti A1 - Susannah G Tringe A1 - Tanja Woyke A1 - Rex R Malmstrom A1 - Devin Coleman-Derr A1 - Marvin A Altamia A1 - Sandra Dedrick A1 - Stefan T Kaluziak A1 - Margo G Haywood A1 - Daniel L Distel VL - 111 UR - http://www.pnas.org/content/111/47/E5096.full IS - 47 ER - TY - JOUR T1 - High-resolution two-proton stripping to 2p-1h 7/2− states via the 59Co(3He,nγ)61Cu reaction JF - THE EUROPEAN PHYSICAL JOURNAL A Y1 - 2014 A1 - P. Papka A1 - J.F. Sharpey-Schafer A1 - B. A. Brown A1 - T.S. Dinoko A1 - E.A.M.A Khaleel A1 - E.A. Lawrie A1 - J.J. Lawrie A1 - K.C.W. Li A1 - S.N.T. Majola A1 - W.A. Richter A1 - O. Shirinda A1 - M.A. Stankiewicz A1 - P. Vymers A1 - M. Wiedeking VL - 50 UR - https://people.nscl.msu.edu/~brown/brown-all-papers/541-2014-epja50.158.pdf ER - TY - JOUR T1 - Shell and Shape Evolution at N=28: The 40Mg Ground State JF - PHYSICAL REVIEW C Y1 - 2014 A1 - H.L. Crawford A1 - P. Fallon A1 - A.O. Macchiavelli A1 - R.M. Clark A1 - B. A. Brown A1 - J.A. Tostevin A1 - D. Bazin A1 - N. Aoi A1 - P. Doornenbal A1 - M. Matsushita A1 - H. Scheit A1 - D. Steppenbeck A1 - S. Takeuchi A1 - H. Baba A1 - C.M. Campbell A1 - M. Cromaz A1 - E. Ideguchi A1 - N. Kobayashi A1 - Y. Kondo A1 - G. Lee A1 - I.Y. Lee A1 - J. Lee A1 - K. Li A1 - S. Michimasa A1 - T. Motobayashi A1 - T. Nakamura A1 - S. Ota A1 - S. Paschalis A1 - M. Petri A1 - T. Sako A1 - H. Sakurai A1 - S. Shimoura A1 - M. Takechi A1 - Y. Togano A1 - H. Wang A1 - K. Yoneda VL - 80 UR - http://journals.aps.org/prc/abstract/10.1103/PhysRevC.89.041303 ER - TY - JOUR T1 - Untangling the contributions of image charge and laser profile for optimal photoemission of high-brightness electron beams JF - Journal of Applied Physics Y1 - 2014 A1 - J. Portman A1 - H. Zhang A1 - K. Makino A1 - C.Y. Ruan A1 - M. Berz A1 - P. M. Duxbury VL - 116 UR - http://scitation.aip.org/content/aip/journal/jap/116/17/10.1063/1.4900582 ER - TY - JOUR T1 - CLASH: Three Strongly Lensed Images of a Candidate z 11 Galaxy JF - The Astrophysical Journal Y1 - 2013 A1 - Coe, Dan A1 - Zitrin, Adi A1 - Carrasco, Mauricio A1 - Shu, Xinwen A1 - Zheng, Wei A1 - Postman, Marc A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Bouwens, Rychard A1 - Broadhurst, Tom A1 - Monna, Anna A1 - Host, Ole A1 - Moustakas, Leonidas A A1 - Ford, Holland A1 - Moustakas, John A1 - van der Wel, Arjen A1 - Donahue, Megan A1 - Rodney, Steven A A1 - Ben{\'ıtez, Narciso A1 - Jouvel, Stephanie A1 - Seitz, Stella A1 - Kelson, Daniel D. A1 - Rosati, Piero KW - clusters KW - distances and redshifts KW - early universe KW - galaxies KW - individual VL - 762 ER - TY - JOUR T1 - CLASH: Three Strongly Lensed Images of a Candidate z~11 Galaxy JF - The Astrophysical Journal Y1 - 2013 A1 - Coe, Dan A1 - Zitrin, Adi A1 - Carrasco, Mauricio A1 - Shu, Xinwen A1 - Zheng, Wei A1 - Postman, Marc A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Bouwens, Rychard A1 - Broadhurst, Tom A1 - Monna, Anna A1 - Host, Ole A1 - Moustakas, Leonidas A A1 - Ford, Holland A1 - Moustakas, John A1 - van der Wel, Arjen A1 - Donahue, Megan A1 - Rodney, Steven A A1 - Benítez, Narciso A1 - Jouvel, Stephanie A1 - Seitz, Stella A1 - Kelson, Daniel D. A1 - Rosati, Piero KW - clusters KW - distances and redshifts KW - early universe KW - galaxies KW - individual VL - 762 IS - 1 ER - TY - CONF T1 - Speeding up Scientific Imaging Workflows: Design of Automated Image Annotation Tool T2 - Workshop on Computer Centered Human Vision Y1 - 2013 A1 - Dirk Colbry A1 - Dyer, Fred A1 - Dworkin, Ian A1 - Wang, Yang A1 - Wang, Lifeng JF - Workshop on Computer Centered Human Vision PB - IEEE CY - Tampa, Florida ER - TY - JOUR T1 - Alternative splicing of a multi-drug transporter from Pseudoperonospora cubensis generates an RXLR effector protein that elicits a rapid cell death. JF - PLoS ONE, in press Y1 - 2012 A1 - Savory, E. A1 - Zou, C. A1 - Adhikari, B. A1 - Hamilton, J. P. A1 - C. R. Buell A1 - Shiu, S.-H. A1 - B. Day ER - TY - JOUR T1 - ALTITUDINAL CLINAL VARIATION IN WING SIZE AND SHAPE IN AFRICAN DROSOPHILA MELANOGASTER: ONE CLINE OR MANY? JF - Evolution Y1 - 2012 A1 - Pitchers, William A1 - Pool, John E A1 - Dworkin, Ian VL - 67 ER - TY - JOUR T1 - A Census of Star-Forming Galaxies in the z~9-10 Universe based on HST+Spitzer Observations Over 19 CLASH clusters: Three Candidate z~9-10 Galaxies and Improved Constraints on the Star Formation Rate Density at z~9.2 JF - Astrophysical Journal Y1 - 2012 A1 - Bouwens, R, A1 - Bradley, L A1 - Zitrin, A. A1 - Coe, D. A1 - Franx, M. A1 - Zheng, W A1 - Smit, R A1 - Host, O. A1 - Postman, M. A1 - Moustakas, L A1 - Labbe, I A1 - Carrasco, M. A1 - Molino, A. A1 - Donahue, M A1 - Kelson, D. D A1 - Meneghetti, M A1 - Jha, S. A1 - Benitez, N A1 - Lemze, D A1 - Umetsu, K A1 - Broadhurst, T. A1 - Moustakas, J. A1 - Rosati, P. A1 - Bartelmann, M A1 - Ford, H A1 - Graves, G. A1 - Grillo, C. A1 - Infante, L A1 - Jiminez-Teja, Y A1 - Jouvel, S A1 - Lahav, O. A1 - Maoz, D A1 - Medezinski, E A1 - Melchior, P A1 - Merten, J A1 - Nonino, M. A1 - Ogaz, S. A1 - Seitz, S. KW - Astrophysics - Cosmology and Extragalactic Astrophysics ER - TY - JOUR T1 - CLASH: Discovery of a Bright z ~= 6.2 Dwarf Galaxy Quadruply Lensed by MACS J0329.6-0211 JF - The Astrophysical Journal Letters Y1 - 2012 A1 - Zitrin, A. A1 - Moustakas, J. A1 - Bradley, L A1 - Coe, D. A1 - Moustakas, L. A. A1 - Postman, M. A1 - Shu, X A1 - Zheng, W A1 - Benítez, N. A1 - Bouwens, R. A1 - Broadhurst, T. A1 - Ford, H A1 - Host, O. A1 - Jouvel, S A1 - Koekemoer, A. A1 - Meneghetti, M A1 - Rosati, P. A1 - Donahue, M A1 - Grillo, C. A1 - Kelson, D. A1 - Lemze, D A1 - Medezinski, E A1 - Molino, A. A1 - Nonino, M. A1 - Ogaz, S. KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J0329.6-0211 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 747 IS - 1 ER - TY - JOUR T1 - CLASH: Mass Distribution in and around MACS J1206.2-0847 from a Full Cluster Lensing Analysis JF - The Astrophysical Journal Y1 - 2012 A1 - Umetsu, Keiichi A1 - Medezinski, Elinor A1 - Nonino, Mario A1 - Merten, Julian A1 - Zitrin, Adi A1 - Molino, Alberto A1 - Grillo, Claudio A1 - Carrasco, Mauricio A1 - Donahue, Megan A1 - Mahdavi, Andisheh A1 - Coe, Dan A1 - Postman, Marc A1 - Koekemoer, Anton A1 - Czakon, Nicole A1 - Sayers, Jack A1 - Mroczkowski, Tony A1 - Golwala, Sunil A1 - Koch, Patrick M A1 - Lin, Kai-Yang A1 - Molnar, Sandor M A1 - Rosati, Piero A1 - Balestra, Italo A1 - Mercurio, Amata A1 - Scodeggio, Marco A1 - Biviano, Andrea A1 - Anguita, Timo A1 - Infante, Leopoldo A1 - Seidel, Gregor A1 - Sendra, Irene A1 - Jouvel, Stephanie A1 - Host, Ole A1 - Lemze, Doron A1 - Broadhurst, Tom A1 - Meneghetti, Massimo A1 - Moustakas, Leonidas A1 - Bartelmann, Matthias A1 - Benítez, Narciso A1 - Bouwens, Rychard A1 - Bradley, Larry A1 - Ford, Holland A1 - Jiménez-Teja, Yolanda A1 - Kelson, Daniel A1 - Lahav, Ofer A1 - Melchior, Peter A1 - Moustakas, John A1 - Ogaz, Sara A1 - Seitz, Stella A1 - Zheng, Wei KW - cosmology: observations KW - dark matter KW - galaxies: clusters: individual: MACS J1206.2-0847 KW - gravitational lensing: strong KW - gravitational lensing: weak VL - 755 IS - 1 ER - TY - JOUR T1 - CLASH: New Multiple Images Constraining the Inner Mass Profile of MACS J1206.2-0847 JF - The Astrophysical Journal Y1 - 2012 A1 - Zitrin, A. A1 - Rosati, P. A1 - Nonino, M. A1 - Grillo, C. A1 - Postman, M. A1 - Coe, D. A1 - Seitz, S. A1 - Eichner, T A1 - Broadhurst, T. A1 - Jouvel, S A1 - Balestra, I. A1 - Mercurio, A A1 - Scodeggio, M A1 - Benítez, N. A1 - Bradley, L A1 - Ford, H A1 - Host, O. A1 - Jimenez-Teja, Y A1 - Koekemoer, A. A1 - Zheng, W A1 - Bartelmann, M A1 - Bouwens, R. A1 - Czoske, O A1 - Donahue, M A1 - Graur, O A1 - Graves, G. A1 - Infante, L A1 - Jha, S. A1 - Kelson, D. A1 - Lahav, O. A1 - Lazkoz, R A1 - Lemze, D A1 - Lombardi, M. A1 - Maoz, D A1 - McCully, C. A1 - Medezinski, E A1 - Melchior, P A1 - Meneghetti, M A1 - Merten, J A1 - Molino, A. A1 - Moustakas, L. A. A1 - Ogaz, S. A1 - Patel, B. A1 - Regoes, E. A1 - Riess, A. A1 - Rodney, S A1 - Umetsu, K A1 - Van der Wel, A. KW - dark matter KW - galaxies: clusters: general KW - galaxies: clusters: individual: MACS J1206.2–0847 KW - Galaxies: High-Redshift KW - gravitational lensing: strong VL - 749 IS - 2 ER - TY - JOUR T1 - CLASH: Precise New Constraints on the Mass Profile Galaxy Cluster A2261 JF - The Astrophysical Journal Y1 - 2012 A1 - Coe, Dan A1 - Umetsu, Keiichi A1 - Zitrin, Adi A1 - Donahue, Megan A1 - Medezinski, Elinor A1 - Postman, Marc A1 - Carrasco, Mauricio A1 - Anguita, Timo A1 - Geller, Margaret J A1 - Rines, Kenneth J. A1 - Diaferio, Antonaldo A1 - Kurtz, Michael J A1 - Bradley, Larry A1 - Koekemoer, Anton A1 - Zheng, Wei A1 - Nonino, Mario A1 - Molino, Alberto A1 - Mahdavi, Andisheh A1 - Lemze, Doron A1 - Infante, Leopoldo A1 - Ogaz, Sara A1 - Melchior, Peter A1 - Host, Ole A1 - Ford, Holland A1 - Grillo, Claudio A1 - Rosati, Piero A1 - Jiménez-Teja, Yolanda A1 - Moustakas, John A1 - Ascaso, Begoña A1 - Lahav, Ofer; A1 - Bartelmann, Matthias A1 - Benítez, Narciso A1 - Bouwens, Rychard A1 - Graur, Or A1 - Graves, Genevieve A1 - Jha, Saurab A1 - Jouvel, Stephanie A1 - Kelson, Daniel A1 - Moustakas, Leonidas A1 - Maoz, Dan A1 - Meneghetti, Massimo A1 - Merten, Julian A1 - Riess, Adam A1 - Rodney, Steve A1 - Seitz, Stella VL - 757 IS - 1 ER - TY - JOUR T1 - Climate Change and Risk Projection: Dynamic Models of Tsetse and African Trypanosomiasis in Kenya JF - Annals of the Association of American Geographers Y1 - 2012 A1 - Messina, Joseph A1 - Moore, Nathan A1 - DeVisser, Mark A1 - McCord, Paul A1 - Walker, Edward VL - 102 IS - 5 ER - TY - CONF T1 - Coordination of Vision and Action in Chameleons T2 - 49th Animal Behavior Society Annual Meeting Y1 - 2012 A1 - Ingle, Nicholis A1 - Door, Tim A1 - Dirk Colbry A1 - Dyer, Fred JF - 49th Animal Behavior Society Annual Meeting CY - Albuquerque, {NM} ER - TY - JOUR T1 - Effects of crossflow velocity and transmembrane pressure on microfiltration of oil-in-water emulsions JF - Journal of Membrane Science Y1 - 2012 A1 - Tohid Darvishzadeh A1 - Nikolai V. Priezjev VL - 423 ER - TY - JOUR T1 - Evaluation of estimating daily maximum and minimum air temperature with MODIS data in east Africa JF - Journal of Applied Earth Observations and Geoinformation Y1 - 2012 A1 - Lin, Shengpan A1 - Wu, Jiaping A1 - Moore, Nathan A1 - DeVisser, Mark A1 - Messina, Joseph VL - 14 IS - 1 ER - TY - JOUR T1 - Expression profiling of Cucumis sativus in response to infection by Pseudoperonospora cubensis JF - PLoS ONE, in press Y1 - 2012 A1 - C. R. Buell A1 - Adhikari, B. A1 - Savory, E. A1 - Vaillancourt, B. A1 - Childs, K. L. A1 - Hamilton, J. P. A1 - B. Day ER - TY - JOUR T1 - A magnified young galaxy from about 500 million years after the Big Bang JF - Nature Y1 - 2012 A1 - Zheng, Wei A1 - Postman, Marc A1 - Zitrin, Adi A1 - Moustakas, John A1 - Shu, Xinwen A1 - Jouvel, Stephanie A1 - Høst, Ole A1 - Molino, Alberto A1 - Bradley, Larry A1 - Coe, Dan A1 - Moustakas, Leonidas A A1 - Carrasco, Mauricio A1 - Ford, Holland A1 - Benítez, Narciso A1 - Lauer, Tod R A1 - Seitz, Stella; B A1 - Bouwens, Rychard A1 - Koekemoer, Anton A1 - Medezinski, Elinor A1 - Bartelmann, Matthias A1 - Broadhurst, Tom A1 - Donahue, Megan A1 - Grillo, Claudio A1 - Infante, Leopoldo A1 - Jha, Saurabh W A1 - Kelson, Daniel D. A1 - Lahav, Ofer A1 - Lemze, Doron A1 - Melchior, Peter A1 - Meneghetti, Massimo A1 - Merten, Julian A1 - Nonino, Mario A1 - Ogaz, Sara A1 - Rosati, Piero A1 - Umetsu, Keiichi A1 - van der Wel, Arjen VL - 489 IS - 7416 ER - TY - JOUR T1 - mRNA-Seq analysis of the Pseudoperonospora cubensis transcriptome during cucumber (Cucumis sativus L.) infection JF - PLoS ONE, in press Y1 - 2012 A1 - Savory, E. A1 - Adhikari, B. A1 - Hamilton, J. P. A1 - Vaillancourt, B. A1 - C. R. Buell A1 - B. Day ER - TY - JOUR T1 - Physics of bandgap formation in Cu–Sb–Se based novel thermoelectrics: the role of Sb valency and Cu d levels JF - IOP Science Y1 - 2012 A1 - Do, Dat A1 - Ozolins,Vidvuds A1 - S. D. Mahanti A1 - Lee,Mal-Soon A1 - Zhang,Yongsheng A1 - C Wolverton VL - 24 UR - http://iopscience.iop.org.proxy1.cl.msu.edu/0953-8984/24/41/415502 IS - 41 ER - TY - JOUR T1 - Synthesis and Transformation of Linear Adamantane Assemblies inside Carbon Nanotubes JF - ACS Nano Y1 - 2012 A1 - Zhang, Jinying A1 - Feng, Yanquan A1 - Ishiwata, Hitoshi A1 - Miyata, Yasumitsu A1 - Kitaura,Ryo A1 - Dahl, Jeremy E. P. A1 - Carlson, Robert M. K. A1 - Shinohara, Hisanori A1 - David Tománek VL - 6 ER - TY - JOUR T1 - Thermodynamic modeling of transcription: sensitivity analysis differentiates biological mechanism from mathematical model-induced effects JF - BMC Systems Biology Y1 - 2010 A1 - Dresch, J.M. A1 - Liu, X. A1 - Arnosti, D.N. A1 - Ay, A. PB - BioMed Central Ltd VL - 4 ER - TY - JOUR T1 - Constraints on the Density Dependence of the Symmetry Energy JF - Physical Review Letters Y1 - 2009 A1 - M. B. Tsang A1 - Yingxun Zhang A1 - P. Danielewicz A1 - M. Famiano A1 - Li, Z. A1 - W. G. Lynch A1 - A. W. Steiner AB -Collisions involving {112Sn} and {124Sn} nuclei have been simulated with the improved quantum molecular dynamics transport model. The results of the calculations reproduce isospin diffusion data from two different observables and the ratios of neutron and proton spectra. By comparing these data to calculations performed over a range of symmetry energies at saturation density and different representations of the density dependence of the symmetry energy, constraints on the density dependence of the symmetry energy at subnormal density are obtained. The results from the present work are compared to constraints put forward in other recent analyses.

VL - 102 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - Survey of Excited State Neutron Spectroscopic Factors for Z=8-28 Nuclei JF - Physical Review Letters Y1 - 2009 A1 - M. B. Tsang A1 - Jenny Lee A1 - S. C. Su A1 - J. Y. Dai A1 - M. Horoi A1 - H. Liu A1 - W. G. Lynch A1 - S. Warren AB -We have extracted 565 neutron spectroscopic factors of sd and fp shell nuclei by systematically analyzing more than 2000 measured (d, p) angular distributions. We are able to compare 125 of the extracted spectroscopic factors to values predicted by large-basis shell-model calculations and evaluate the accuracies of spectroscopic factors predicted by different shell-model interactions in these regions. We find that the spectroscopic factors predicted for most excited states of sd-shell nuclei using the latest {USDA} or {USDB} interactions agree with the experimental values. For fp shell nuclei, the inability of the current models to account for the core excitation and fragmentation of the states leads to considerable discrepancies. In particular, the agreement between data and shell-model predictions for Ni isotopes is not better than a factor of 2 using either the {GXPF1A} or the {XT} interaction.

VL - 102 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - The influence of cluster emission and the symmetry energy on neutron-proton spectral double ratios JF - Physics Letters B Y1 - 2008 A1 - Yingxun Zhang A1 - P. Danielewicz A1 - M. Famiano A1 - Li, Z. A1 - W. G. Lynch A1 - M. B. Tsang AB -The emissions of neutrons, protons and bound clusters from central {124Sn} + {124Sn} and {112Sn} + {112Sn} collisions are simulated using the Improved Quantum Molecular Dynamics model for two different density-dependent symmetry-energy functions. The calculated neutron-proton spectral double ratios for these two systems are sensitive to the density dependence of the symmetry energy, consistent with previous work. Cluster emission increases the double ratios in the low energy region relative to values calculated in a coalescence-invariant approach. To circumvent uncertainties in cluster production and secondary decays, it is important to have more accurate measurements of the neutron-proton ratios at higher energies in the center of mass system, where the influence of such effects is reduced.

VL - 664 ER - TY - JOUR T1 - Transport Model Simulations of Projectile Fragmentation Reactions at 140 {MeV/nucleon} JF - Physical Review C Y1 - 2008 A1 - M. Mocko A1 - M. B. Tsang A1 - D. Lacroix A1 - A. Ono A1 - P. Danielewicz A1 - W. G. Lynch A1 - R. J Charity KW - Nuclear Experiment KW - Nuclear Theory AB -The collisions in four different reaction systems using {\$ˆ{40,48}\$Ca} and {\$ˆ{58,64}\$Ni} isotope beams and a Be target have been simulated using the Heavy Ion Phase Space Exploration and the Antisymmetrized Molecular Dynamics models. The present study mainly focuses on the model predictions for the excitation energies of the hot fragments and the cross sections of the final fragments produced in these reactions. The effects of various factors influencing the final fragment cross sections, such as the choice of the statistical decay code and its parameters have been explored. The predicted fragment cross sections are compared to the projectile fragmentation cross sections measured with the A1900 mass separator. At {\$E/A=140\$} {MeV,} reaction dynamics can significantly modify the detection efficiencies for the fragments and make them different from the efficiencies applied to the measured data reported in the previous work. The effects of efficiency corrections on the validation of event generator codes are discussed in the context of the two models.

VL - 78 IS - 2 N1 - {Phys.Rev.C78:024612,2008} ER - TY - JOUR T1 - Coupled-Cluster Theory for Three-Body Hamiltonians JF - Physical Review C Y1 - 2007 A1 - G. Hagen A1 - T. Papenbrock A1 - D. J. Dean A1 - A. Schwenk A1 - A. NHogga A1 - M. Wloch A1 - Piotr Piecuch AB -We derive coupled-cluster equations for three-body Hamiltonians. The equations for the one- and two-body cluster amplitudes are presented in a factorized form that leads to an efficient numerical implementation. We employ low-momentum two- and three-nucleon interactions and calculate the binding energy of 4He. The results show that the main contribution of the three-nucleon interaction stems from its density-dependent zero-, one-, and two-body terms that result from the normal ordering of the Hamiltonian in coupled-cluster theory. The residual three-body terms that remain after normal ordering can be neglected.

VL - 76 IS - 3 ER - TY - JOUR T1 - Shape and Structure of N = Z 64Ge: Electromagnetic Transition Rates from the Application ￼of the Recoil Distance Method to a Knockout Reaction JF - PHYSICAL REVIEW LETTERS Y1 - 2007 A1 - K. Starosta A1 - A. Dewald A1 - A. Dunomes A1 - P. Adrich A1 - A.M. Amthor A1 - T. Baumann A1 - D. Bazin A1 - M. Bowen A1 - B. A. Brown A1 - A. Chester A1 - A. Gade A1 - D. Galaviz A1 - T. Glasmacher A1 - T. Ginter A1 - M. Hausmann A1 - M. Horoi A1 - J. Jolie A1 - B. Melon A1 - D. Miller A1 - V. Moeller A1 - R.P. Norris A1 - T. Pissulla A1 - M. Portillo A1 - W. Rother A1 - Y. Shimbara A1 - A. Stolz A1 - C. Vaman A1 - P. Voss A1 - D. Weisshaar A1 - V. Zelevinsky VL - 99 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.99.042503 ER - TY - JOUR T1 - Uncertainty and the changing hydroclimatology of the Amazon JF - Geophysical Research Letters Y1 - 2007 A1 - Moore, Nathan A1 - Robert Walker A1 - Arima, Eugenio A1 - Ramos da Silva, Renato VL - 34 ER - TY - JOUR T1 - Z = 0 Shell Gap near 100Sn from Intermediate-Energy Coulomb Excitations ￼in Even-Mass 106-112Sn Isotopes JF - PHYSICAL REVIEW LETTERS Y1 - 2007 A1 - C. Vaman A1 - C. Andreoiu A1 - D. Bazin A1 - A. Beccerril A1 - B. A. Brown A1 - C.M. Campbell A1 - A. Chester A1 - J.M. Cook A1 - D.C. Dinca A1 - A. Gade A1 - D. Galaviz A1 - T. Glasmacher A1 - M. {Hjorth-Jensen} A1 - M. Horoi A1 - D. Miller A1 - V. Moeller A1 - W. F. Mueller A1 - A. Schiller A1 - K. Starosta A1 - A. Stolz A1 - J.R. Terry A1 - A. Volya A1 - V. Zelevinsky A1 - H. Zwahlen VL - 99 UR - http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.99.162501 ER - TY - JOUR T1 - Ab Initio Coupled-Cluster Calculations for Nuclei Using Methods of Quantum Chemistry JF - European Physics Journal A Y1 - 2006 A1 - Piotr Piecuch A1 - M. Wloch A1 - D. J. Dean A1 - J. R Gour A1 - M. {Hjorth-Jensen} A1 - T. Papenbrock A1 - K. Kowalski AB -We report preliminary large scale ab initio calculations of ground and excited states of 16O using quantum chemistry inspired coupled cluster methods and realistic two-body interactions. By using the renormalized Hamiltonians obtained with a no-core G-matrix approach, we obtain the virtually converged results at the level of two-body interactions. Due to the polynomial scaling with the system size that characterizes coupled cluster methods, we can probe large model spaces with up to seven major oscillator shells, for which standard non-truncated shell-model calculations are not possible.

VL - 25 IS - 1 ER - TY - JOUR T1 - Ab initio determination of solid-state nanostructure JF - Nature Y1 - 2006 A1 - P. Juhás A1 - D. M. Cherba A1 - P. M. Duxbury A1 - W. F. Punch A1 - S. J. L. Billinge AB -Advances in materials science and molecular biology followed rapidly from the ability to characterize atomic structure using single crystals1, 2, 3, 4. Structure determination is more difficult if single crystals are not available5. Many complex inorganic materials that are of interest in nanotechnology have no periodic long-range order and so their structures cannot be solved using crystallographic methods6. Here we demonstrate that ab initio structure solution of these nanostructured materials is feasible using diffraction data in combination with distance geometry methods. Precise, sub-ångström resolution distance data are experimentally available from the atomic pair distribution function (PDF)6, 7. Current PDF analysis consists of structure refinement from reasonable initial structure guesses6, 7 and it is not clear, a priori, that sufficient information exists in the PDF to obtain a unique structural solution. Here we present and validate two algorithms for structure reconstruction from precise unassigned interatomic distances for a range of clusters. We then apply the algorithms to find a unique, ab initio, structural solution for C60 from PDF data alone. This opens the door to sub-ångström resolution structure solution of nanomaterials, even when crystallographic methods fail.

VL - 440 ER - TY - JOUR T1 - Coupled Cluster Theory for Nuclei JF - International Journal of Modern Physics B Y1 - 2006 A1 - T. Papenbrock A1 - D. J. Dean A1 - J. R Gour A1 - G. Hagen A1 - M. {Hjorth-Jensen} A1 - M. Wloch KW - Nuclear structure; light nuclei; coupled-cluster theory AB -This presentation focuses on some of the recent developments in low-energy nuclear structure theory, with emphasis on applications of coupled-cluster theory. We report on results for ground and excited states in 4He and 16O, and about extensions of coupled-cluster theory to treat three-body forces.

VL - 20 IS - 30-31 ER - TY - JOUR T1 - Coupled-Cluster Calculations for Valence Systems around 16 O JF - Physical Review C Y1 - 2006 A1 - Piotr Piecuch A1 - J. R Gour A1 - M. {Hjorth-Jensen} A1 - M. Wloch A1 - D. J. Dean AB -We study the ground and low-lying excited states of 15O, 17O, 15N, and 17F using modern two-body nucleon-nucleon interactions and the suitably designed variants of the ab initio equation-of-motion coupled-cluster theory aimed at an accurate description of systems with valence particles and holes. A number of properties of 15O, 17O, 15N, and 17F, including ways the energies of ground and excited states of valence systems around 16O change as functions of the number of nucleons, are correctly reproduced by the equation-of-motion coupled-cluster calculations performed in up to eight major-oscillator shells. Certain disagreements with experiment are in part because of the degrees of freedom such as three-body interactions not accounted for in our effective two-body Hamiltonians. In particular, the calculated binding energies of 15O/15N and 17O/17F enable us to rationalize the discrepancy between the experimental and recently published [Phys. Rev. Lett. 94, 212501 (2005)] equation-of-motion coupled-cluster excitation energies for the Jπ=3- state of 16O. Our calculations demonstrate the feasibility of the equation-of-motion coupled-cluster methods to deal with valence systems around closed-shell nuclei and to provide results for systems beyond A=16.

VL - 74 IS - 2 ER - TY - JOUR T1 - Coupled-cluster calculations for valence systems around O16 JF - Physical Review C Y1 - 2006 A1 - J. R Gour A1 - Piotr Piecuch A1 - M. {Hjorth-Jensen} A1 - M. Wloch A1 - D. J. Dean AB -We study the ground and low-lying excited states of {15O,} {17O,} {15N,} and {17F} using modern two-body nucleon-nucleon interactions and the suitably designed variants of the ab initio equation-of-motion coupled-cluster theory aimed at an accurate description of systems with valence particles and holes. A number of properties of {15O,} {17O,} {15N,} and {17F,} including ways the energies of ground and excited states of valence systems around {16O} change as functions of the number of nucleons, are correctly reproduced by the equation-of-motion coupled-cluster calculations performed in up to eight major-oscillator shells. Certain disagreements with experiment are in part because of the degrees of freedom such as three-body interactions not accounted for in our effective two-body Hamiltonians. In particular, the calculated binding energies of {15O/15N} and {17O/17F} enable us to rationalize the discrepancy between the experimental and recently published {[Phys.} Rev. Lett. 94, 212501 (2005)] equation-of-motion coupled-cluster excitation energies for the Jπ=3- state of {16O.} Our calculations demonstrate the feasibility of the equation-of-motion coupled-cluster methods to deal with valence systems around closed-shell nuclei and to provide results for systems beyond A=16.

VL - 74 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - Half-life and spin of 60Mng JF - Physical Review C Y1 - 2006 A1 - S. N. Liddick A1 - P. F. Mantica A1 - B. A. Brown A1 - M. P. Carpenter A1 - A. D. Davies A1 - M. Horoi A1 - R. V. F. Janssens A1 - A. C. Morton A1 - W. F. Mueller A1 - J. Pavan A1 - H. Schatz A1 - A. Stolz A1 - S. L. Tabor A1 - B. E. Tomlin A1 - M. Wiedeking AB -A value of 0.28±0.02 s has been deduced for the half-life of the ground state of {60Mn,} in sharp contrast to the previously adopted value of 51±6 s. Access to the low-spin {60Mn} ground state was accomplished via β decay of the 0+ {60Cr} parent nuclide. New low-energy states in {60Mn} have been identified from β-delayed γ-ray spectroscopy. The new, shorter half-life of {60Mng} is not suggestive of isospin-forbidden β decay, and new spin and parity assignments of 1+ and 4+ have been adopted for the ground and isomeric β-decaying states, respectively, of {60Mn.}

VL - 73 IS - 4 N1 - Copyright {(C)} 2010 The American Physical Society; Please report any problems to prola@aps.org ER - TY - JOUR T1 - Half-life and spin of 60Mng JF - PHYSICAL REVIEW C Y1 - 2006 A1 - S. N. Liddick A1 - P. F. Mantica A1 - B. A. Brown A1 - M. P. Carpenter A1 - A. D. Davies A1 - M. Horoi A1 - R. V. F. Janssens A1 - A. C. Morton A1 - W. F. Mueller A1 - J. Pavan A1 - H. Schatz A1 - A. Stolz A1 - S. L. Tabor A1 - B. E. Tomlin A1 - M. Wiedeking VL - 73 UR - http://journals.aps.org/prc/abstract/10.1103/PhysRevC.73.044322 IS - 4 ER - TY - JOUR T1 - Ab Initio Coupled-Cluster Study of 16O JF - Physical Review Letters Y1 - 2005 A1 - M. Włoch A1 - D. J. Dean A1 - J. R Gour A1 - M. {Hjorth-Jensen} A1 - K. Kowalski A1 - T. Papenbrock A1 - P. Piecuch AB -We report converged results for the ground and excited states and matter density of 16O using realistic two-body nucleon-nucleon interactions and coupled-cluster methods and algorithms developed in quantum chemistry. Most of the binding is obtained with the coupled-cluster singles and doubles approach. Additional binding due to three-body clusters (triples) is minimal. The coupled-cluster method with singles and doubles provides a good description of the matter density, charge radius, charge form factor, and excited states of a one-particle, one-hole nature, but it cannot describe the first-excited 0+ state. Incorporation of triples has no effect on the latter finding.

VL - 94 IS - 21 ER - TY - JOUR T1 - Ab Initio Coupled-Cluster Study of O JF - Physical Review Letters Y1 - 2005 A1 - Piotr Piecuch A1 - M. Wloch A1 - D. J. Dean A1 - J. R Gour A1 - M. {Hjorth-Jensen} A1 - K. Kowalski A1 - T. Papenbrock AB -We report converged results for the ground and excited states and matter density of 16O using realistic two-body nucleon-nucleon interactions and coupled-cluster methods and algorithms developed in quantum chemistry. Most of the binding is obtained with the coupled-cluster singles and doubles approach. Additional binding due to three-body clusters (triples) is minimal. The coupled-cluster method with singles and doubles provides a good description of the matter density, charge radius, charge form factor, and excited states of a one-particle, one-hole nature, but it cannot describe the first-excited 0+ state. Incorporation of triples has no effect on the latter finding.

VL - 94 ER - TY - Generic T1 - Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open-Shell Nuclei T2 - American Institute of Physics Y1 - 2005 A1 - Piotr Piecuch A1 - M. Wloch A1 - J. R Gour A1 - D. J. Dean A1 - M. {Hjorth-Jensen} A1 - T. Papenbrock AB -We review basic elements of the single-reference coupled-cluster theory and discuss large scale ab initio calculations of ground and excited states of 15O, 16O, and 17O using coupled-cluster methods and algorithms developed in quantum chemistry. By using realistic two-body interactions and the renormalized form of the Hamiltonian obtained with a no-core G-matrix approach, we obtain the converged results for 16O and promising preliminary results for 15O and 17O at the level of two-body interactions. The calculated properties other than energies include matter density, charge radius, and charge form factor. The relatively low costs of coupled-cluster calculations, which are characterized by the low-order polynomial scaling with the system size, enable us to probe large model spaces with up to 7 or 8 major oscillator shells, for which non-truncated shell-model calculations for nuclei with A = 15 17 active particles are presently not possible. We argue that the use of coupled-cluster methods and computer algorithms developed by quantum chemists to calculate properties of nuclei is an important step toward the development of accurate and affordable many-body theories that cross the boundaries of various physical sciences. ©2005 American Institute of Physics

JF - American Institute of Physics T3 - NUCLEI AND MESOSCOPIC PHYSICS: Workshop on Nuclei and Mesoscopic Physics: WNMP 2004 PB - American Institute of Physics CY - Melville, NY VL - 777 ER - TY - Generic T1 - Coupled Cluster Approaches to Nuclei, Ground States and Excited States T2 - Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics Y1 - 2005 A1 - Piotr Piecuch A1 - D. J. Dean A1 - M. Jhorth-Jensen A1 - K. Kowalski A1 - T. Papenbrock A1 - M. Wloch AB -We present recent coupled-cluster studies of nuclei, with an emphasis on ground state and excited states of closed shell nuclei. Perspectives for future studies are delineated.

JF - Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics CY - Paestum, Italy ER - TY - JOUR T1 - Nuclear Structure Calculations with Coupled-Cluster Methods from Quantum Chemistry JF - Nuclear Physics A Y1 - 2005 A1 - Piotr Piecuch A1 - D. J. Dean A1 - J. R Gour A1 - G. Hagen A1 - M. {Hjorth-Jensen} A1 - K. Kowalski A1 - T. Papenbrock A1 - M. Wloch AB -We present several coupled-cluster calculations of ground and excited states of 4He and 16O employing methods from quantum chemistry. A comparison of coupled cluster results with the results of exact diagonalization of the hamiltonian in the same model space and other truncated shell-model calculations shows that the quantum chemistry inspired coupled cluster approximations provide an excellent description of ground and excited states of nuclei, with much less computational effort than traditional large-scale shell-model approaches. Unless truncations are made, for nuclei like 16O, full-fledged shell-model calculations with four or more major shells are not possible. However, these and even larger systems can be studied with the coupled cluster methods due to the polynomial rather than factorial scaling inherent in standard shell-model studies. This makes the coupled cluster approaches, developed in quantum chemistry, viable methods for describing weakly bound systems of interest for future nuclear facilities.

VL - 752 ER -