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GIWAXS-SIIRkit: Scattering Intensity, Indexing, and Refraction Calculation Toolkit for Grazing Incidence Wide Angle X-ray Scattering of Organic Materials

A software package for Grazing Incident Wide Angle X-ray Scattering (GIWAXS) geared toward weakly ordered materials, including: scattering intensity normalization/uncertainty, scattering pattern indexing, and refractive shift correction.




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Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations

The crystal structure of the organic pigment 2-monomethyl-quinacridone (Pigment Red 192, C21H14N2O2) was solved from X-ray powder diffraction data. The resulting average structure is described in space group Poverline 1, Z = 1 with the molecule on the inversion centre. The molecules are arranged in chains. The molecules, which have no inversion symmetry, show orientational head-to-tail disorder. In the average structure, the methyl group is disordered and found on both ends of the molecule with an occupancy of 0.5 each. The disorder and the local structure were investigated using various ordered structural models. All models were analysed by three approaches: Rietveld refinement, structure refinement to the pair distribution function (PDF) and lattice-energy minimization. All refinements converged well. The Rietveld refinement provided the average structure and gave no indication of a long-range ordering. The refinement to the PDF turned out to be very sensitive to small structural details, giving insight into the local structure. The lattice-energy minimizations revealed a significantly preferred local ordering of neighbouring molecules along the [0ar 11] direction. In conclusion, all methods indicate a statistical orientational disorder with a preferred parallel orientation of molecules in one direction. Additionally, electron diffraction revealed twinning and faint diffuse scattering.




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Orientational disorder of mono­methyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair-distribution function and lattice-energy minimizations

The crystal structure of the nanocrystalline pigment mono­methyl-quinacridone was solved from X-ray powder data. The orientational disorder was investigated using Rietveld refinements, structure refinement to the pair-distribution function, and lattice-energy minimizations of various ordered structural models.




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Crystal structure of gluconate 5-dehydrogenase from Lentibacter algarum

The crystal structure of gluconate 5-dehydrogenase from Lentibacter algarum is reported. It has high structural similarity to other gluconate 5-dehydrogenase proteins, demonstrating that this enzyme is highly conserved.




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A new monoclinic structure type for ternary gallide MgCoGa2

The crystal structure of MgCoGa2 (magnesium cobalt digallide) was solved by direct methods and refined in two space groups as P21/c (standard choice) and P21/n (non-standard choice). The refined lattice parameters for the standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 8.0264 (3) Å and β = 125.571 (3)°, and for the non-standard choice are a = 5.1505 (2), b = 7.2571 (2), c = 6.5464 (2) Å and β = 94.217 (3)°. All parameters for MgCoGa2 refined to R1 = 0.027 and wR2 = 0.042 using 594 reflections. The crystal structure peculiarities of this compound are discussed. Particular attention has been given to relationships with other similar structures, such as YPd2Si and Fe3C. Crystallographic analysis, together with linear muffin-tin orbital electronic structure calculations, reveals the presence of three-dimensional polyatomic nets with partial covalent bonding between the Ga atoms.




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New research reveals our galaxy is much larger than we thought

New measurements show that the Milky Way is bigger and more massive than previous data suggested, putting us on equal footing with our neighbor. Specifically, the Milky Way is 15 percent larger in size and contains 50 percent more mass. That is the cosmic equivalent of a 5-foot-5, 140-pound man suddenly bulking up to the size of a 6-foot-3, 210-pound NFL linebacker.

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From the Bay of Bengal, a dinoflagellate makes its way to the Smithsonian

It’s not an exaggeration to say Hedrick was ecstatic when she peered into her inverted phase contrast microscope and found "Amphisolenia quadrispina" floating in her sample. “For 20 years I’ve been hoping to see something like this,” she says.

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Captive colony of Virginia big-eared bats providing valuable lessons in battle against deadly white-nose syndrome

Eleven bats remain in the National Zoo’s colony. The initial challenge the team faced was how to feed the animals. Virginia big-eared bats, which are a subspecies of the Townsend’s big-eared bat (Corynorhinuss townsendii), eat while flying.

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Two new frog species discovered in Panama’s fungal war zone

“We are working as hard as we can to find and identify frogs before the disease reaches them, and to learn more about a disease that has the power to ravage an entire group of organisms,” said Roberto Ibanez, research scientist at STRI and local director of the Panama Amphibian Rescue and Conservation Project.

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Killing of methane-producing megafauna may have caused cooling 13,000 years ago

New world megafauna such as mammoths, bison and camelids that were alive at the end of the Pleistocene epoch (some 13,000 years ago) would have produced massive amounts of methane-rich flatulence and belching, thanks to the cellulose-digesting microbes in their guts.

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Genetic surprise: Magnificent frigatebird living on Galapagos Islands is distinct species

Researchers at the Smithsonian Conservation Biology Institute conducted three different kinds of genetics tests and all yielded the same result—the Galapagos seabirds have been genetically different from the magnificent frigatebirds elsewhere for more than half a million years.

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Newly discovered Madagascar spider spins largest, toughest webs on record

Darwin's bark spider cast giant webs across streams, rivers and lakes, suspending the web’s orb above water and attaching it to plants on each riverbank. Bridgelines of these water-spanning webs have been measured as long as 25 meters.

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Milky Way sidelined in galactic tug of war

A new computer simulation by Gurtina Besla of the Harvard-Smithsonian Center for Astrophysics and her colleagues now shows that the Magellanic Stream resulted from a past close encounter between two dwarf galaxies rather than effects of the Milky Way.

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Newly discovered massive galaxy cluster wins heavyweight title

"This galaxy cluster wins the heavyweight title. It's among the most massive clusters ever found at this distance," said Mark Brodwin, a Smithsonian astronomer at the Harvard-Smithsonian Center for Astrophysics.

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Astronomers find giant, previously unseen structure in our galaxy

NASA's Fermi Gamma-ray Space Telescope has unveiled a previously unseen structure centered in the Milky Way--a finding likened in terms of scale to the discovery of a new continent on Earth. The feature, which spans 50,000 light-years, may be the remnant of an eruption from a supersized black hole at the center of our galaxy.

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Super-earth has an atmosphere, but is it steamy or gassy?

The extrasolar planet GJ 1214b has a radius of about 2.7 times that of the Earth and is about 6.5 times as massive putting it squarely into the class of exoplanets known as super-Earths.

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Luminosity of extreme galaxy most likely driven by star formation

Astronomers are piecing together the reasons for these huge energy outputs, while sorting out why our own galaxy is so modest. The two primary suspects are bursts of star formation that produce many hot young stars, and processes associated with accretion of material onto a supermassive black hole at a galaxy's nucleus.

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Very Large Baseline Array telescope is helping Smithsonian astronomers remap Milky Way and Andromeda galaxies

Recent work has added dozens of new measurements to star-forming regions in the Milky Way. These measurements have changed the map of the Milky Way, indicating our galaxy has four spiral arms, not two, as previously thought.

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Smithsonian and MIT to launch online mystery game for middle-shool children

On April 4 the Smithsonian and the Massachusetts Institute of Technology will launch VANISHED, an 8-week online/offline environmental disaster mystery game for middle-school children, meant […]

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JoGayle Howard, National Zoological Park pioneer in reproductive biology, dies

For more than three decades JoGayle Howard dedicated her life and work to reproducing endangered species.

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X-ray stripes in exploded star may reveal highest energies of cosmic rays produced in our Galaxy

The discovery of a pattern of X-ray “stripes” in the remains of an exploded star may provide the first direct evidence that a cosmic event […]

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Evidence of asteroid mining in our galaxy may lead to the discovery of extraterrestrial civilizations

If intelligent and more advanced civilizations exist on other planets then its a good bet that some of these civilizations turned to asteroid mining long ago. If so, the hallmarks of their mining activities, such as unusual dirty halos of cast-off dust and debris around large asteroids, might be detectable from earth.

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Scientists discover new species of dinosaur bridging a gap in the dinosaur family tree

A team of scientists led by the Smithsonian Institution has discovered a fossilized dinosaur skull and neck vertebrae that not only reveal a new species, but also an evolutionary link between two groups of dinosaurs.

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Archaeological evidence confirms mass hunting of gazelles 5,000 years ago

A remarkable 5,000-year-old deposit of bones representing an entire herd of Persian gazelles recently discovered in northeastern Syria is firm evidence, scientists say, of an ancient hunting practice largely responsible for the near extinction of gazelles in this region today.

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The Spitzer Photo Atlas of Galactic “Train Wrecks”

Five billion years from now, our Milky Way galaxy will collide with the Andromeda galaxy. This will mark a moment of both destruction and creation. The galaxies will lose their separate identities as they merge into one. At the same time, cosmic clouds of gas and dust will smash together, triggering the birth of new stars.

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Is ecology biased against non-native species?

The recent field of invasion biology faces a new challenge as 19 eminent ecologists issue a call to "end the bias against non-native species" in the journal Nature.

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Green-headed Tanager (Tangara seledon) of east-central South America

A description and photos of the green-headed tanager (Tangara seledon), a bird native to east-central South America, can be found in the Species of the […]

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Astronomers find that galaxies are either asleep or awake

Astronomers have probed into the distant universe and discovered that galaxies display one of two distinct behaviors: they are either awake or asleep, actively forming stars or are not forming any new stars at all.

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Research on tungara frogs may be applicable to hearing loss/attention deficits in humans

A new study has revealed information about the way tungara frogs in the tropical rain forest hear, sort, and process sounds which is very similar to the way humans do. The knowledge could be applicable to communication disorders associated with hearing loss and attention deficits or difficulties.

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Darkest known exoplanet, a Jupiter-sized gas giant, discovered

This Jupiter-sized world reflects less than one percent of the light that falls on it, making it blacker than any planet or moon in our solar system.

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Our galaxy might hold thousands of ticking “time bombs”

New research shows that some old stars might be held up by their rapid spins, and when they slow down, they explode as supernovae. Thousands of these "time bombs" could be scattered throughout our Galaxy.

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Crab pulsar dazzles astronomers with its gamma-ray beams

The same object that dazzled skygazers in 1054 C.E. continues to dazzle astronomers today by pumping out radiation at higher energies than anyone expected.

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Research team to explore how microbial diversity defends against disease

Researchers who will study the microbial communities living on the skins of frogs that are surviving the fungal scourge of chytridiomycosis, deadly to the frogs.

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Strange new “species” of ultra-red galaxy discovered

It took the revealing power of NASA's Spitzer Space Telescope to uncover not one, but four remarkably red galaxies.

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Digital technology allows Alexander Graham Bell’s 1880s disc recordings to be played again

In 2011, scholars from three institutions—National Museum of American History Curators Carlene Stephens and Shari Stout, Library of Congress Digital Conversion Specialist Peter Alyea and Lawrence Berkeley National Laboratory Scientists Carl Haber and Earl Cornell—came together in a newly designed preservation laboratory at the Library of Congress to recover sound from those recordings made more than 100 years ago.

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Uganda park rangers with cell phones may help stop next world influenza epidemic

Today, Marra is helping launch an Animal Mortality Monitoring Program in Africa intended to serve as an early warning system for emerging infectious diseases that can pass from animal populations into the human population.

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Male spider’s sexual organs work fastest only when a female breaks them off

In fact, researchers have learned, the detached male pedipalps transfer more sperm faster after copulation is ended by the female rather than the male.

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Black hole came from a shredded galaxy

Astronomers using NASA's Hubble Space Telescope have found a cluster of young, blue stars encircling the first intermediate-mass black hole ever discovered. The presence of the star cluster suggests that the black hole was once at the core of a now-disintegrated dwarf galaxy.

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New fossil whale species raises mystery regarding why narwhals and belugas live only in cold water

A newly described species of toothed whale that lived some 3-4 million years ago during the Pliocene, is causing scientists to reconsider what is known about its living cold-water relatives: narwhals and belugas.

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New species of deep-sea catshark described from the Galapagos

Scientists conducting deep-sea research in the Galapagos have described a new species of catshark. The new shark is approximately a foot long and has a chocolate-brown coloration with pale, irregularly distributed spots on its body. The spotted patterns appear to be unique to each individual.

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The origins of a torus in a galactic nucleus

One problem in unraveling the mystery of quasars is that many (perhaps most) quasar nuclei seem to be surrounded by a torus of obscuring dust that makes them difficult to study.

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Chandra image of the core of the merging galaxy cluster Abell 520

This composite image from the Chandra X-ray Observatory (operated for NASA by the Smithsonian Astrophysical Observatory) shows the distribution of dark matter, galaxies, and hot […]

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“Ordinary” black hole discovered in a galaxy 12-million-light-years away

An international team of scientists has discovered an ‘ordinary’ black hole in the galaxy Centaurus A. This is the first time that a normal-size black hole has been detected away from the immediate vicinity of our own Galaxy.

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Smithsonian astronomers and colleagues to photograph black hole at our galaxy’s heart

Smithsonian astronomers have joined their colleagues from other observatories in a daring new venture: to photograph the giant black hole at the heart of our Milky Way galaxy.

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Top 10 gallery celebrates the Infrared Array Camera aboard the Spitzer Space Telescope

For the last 1,000 days the Infrared Array Camera, aboard NASA’s Spitzer Space Telescope, has been operating continuously to probe the universe from its most distant regions to our local solar neighborhood.

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  • astrophysics
  • Center for Astrophysics | Harvard & Smithsonian
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Astronomers witness black hole outburst in Spiral Galaxy M83

An extraordinary outburst produced by a black hole in a nearby galaxy has provided direct evidence for a population of old, volatile stellar black holes.

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Scientists discover sensory organ in baleen whales that choreographs movement of their massive jaws and throat-pouch

Scientists from the Smithsonian and University of British Columbia have discovered a sensory organ in the chin of rorqual whales that communicates to the brain. It orchestrates the dramatic adjustments needed in jaw position and throat-pouch expansion to make lunge feeding successful

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Ghostly gamma-ray beams blast from Milky Way’s center

The newfound jets may be related to mysterious gamma-ray bubbles that Fermi detected in 2010. Those bubbles also stretch 27,000 light-years from the center of the Milky Way.

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Fungal fidelity: some ants have been eating the same meal for 5 million years!

Scientists have discovered an incredible story of fungal fidelity among certain species of ants.

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