39,983 Works

Integridade na pesquisa 2014

José Roberto Goldim
Slide presentation about Research Integrity

Digital Badge: Numerical MOOC Module 1

Lorena A. Barba & Michael Amigot
Image of the open digital badge awarded for Module 1 of the course "Practical Numerical Methods with Python," by Prof. Lorena Barba. To earn this badge, the learner needs to complete the graded assessment in the course platform including: answering quiz about basic numerical Python commands; answering quiz about basics of initial-value problems; completing the individual coding assignment "Rocket flight" and answering the numeric questions online. Earners should also have completed self-study of the four...

Quantum chemistry structures and properties of 134 kilo molecules

Raghunathan Ramakrishnan, Pavlo Dral, Pavlo O. Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Computational de novo design of new drugs and materials requires rigorous and unbiased exploration of chemical compound space. However, large uncharted territories persist due to its size scaling combinatorially with molecular size. We report computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of CHONF. These molecules correspond to the subset of all 133,885 species with up to nine heavy atoms (CONF) out of the GDB-17 chemical universe of...

Data for 133885 GDB-9 molecules

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Data for 133885 GDB-9 molecules
In an earlier version of this dataset the titles of the files "Data for 133885 GDB-9 molecules" and "Data for 6095 constitutional isomers of C7H10O2" were swapped. This has now been corrected.

Data for 6095 constitutional isomers of C7H10O2

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Data for 6095 constitutional isomers of C7H10O2
In an earlier version of this dataset the titles of the files "Data for 133885 GDB-9 molecules" and "Data for 6095 constitutional isomers of C7H10O2" were swapped. This has now been corrected.

Uncharacterized: List of 3054 molecules which failed the geometry consistency check

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Uncharacterized: List of 3054 molecules which failed the geometry consistency check.

Validation: Benchmark B3LYP, G4MP2, G4, CBS-QB3 enthalpies of atomization.

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Validation: Benchmark B3LYP, G4MP2, G4, CBS-QB3 enthalpies of atomization.

Atomref: Reference thermochemical energies of H, C, N, O, F atoms.

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Atomref: Reference thermochemical energies of H, C, N, O, F atoms.

Readme file: Data description for "Quantum chemistry structures and properties of 134 kilo molecules"

Raghunathan Ramakrishnan, Pavlo Dral, Matthias Rupp & O. Anatole Von Lilienfeld
Data description for "Quantum chemistry structures and properties of 134 kilo molecules"

Uso de indicadores altmetrics na avaliação de periódicos científicos brasileiros em Ciência da Informação

Andrea Nascimento & Nanci Oddone
Use of altmetrics indicators in evaluating Brazilian scientific journals in Information Science

Decomposing the misery index: A dynamic approach

Ivan K. Cohen, Fabrizio Ferretti & Bryan McIntosh
The misery index (the unweighted sum of unemployment and inflation rates) was probably the first attempt to develop a single statistic to measure the level of a population’s economic malaise. In this letter, we develop a dynamic approach to decompose the misery index using two basic relations of modern macroeconomics: the expectations-augmented Phillips curve and Okun’s law. Our reformulation of the misery index is closer in spirit to Okun’s idea. However, we are able to...

Cell-cycle fate-monitoring distinguishes individual chemosensitive and chemoresistant cancer cells in drug-treated heterogeneous populations demonstrated by real-time FUCCI imaging

Shinji Miwa, Shuya Yano, Hiroaki Kimura, Mako Yamamoto, Makoto Toneri, Yasunori Matsumoto, Fuminari Uehara, Yukihiko Hiroshima, Takashi Murakami, Katsuhiro Hayashi, Norio Yamamoto, Michael Bouvet, Toshiyoshi Fujiwara, Hiroyuki Tsuchiya & Robert M Hoffman
Essentially every population of cancer cells within a tumor is heterogeneous, especially with regard to chemosensitivity and resistance. In the present study, we utilized the fluorescence ubiquitination-based cell cycle indicator (FUCCI) imaging system to investigate the correlation between cell-cycle behavior and apoptosis after treatment of cancer cells with chemotherapeutic drugs. HeLa cells expressing FUCCI were treated with doxorubicin (DOX) (5 μM) or cisplatinum (CDDP) (5 μM) for 3 h. Cell-cycle progression and apoptosis were monitored...

AeroPython: classical aerodynamics of potential flow using Python

Lorena A. Barba & Olivier Mesnard
The AeroPython series of lessons is the core of a university course (Aerodynamics-Hydrodynamics, MAE-6226) by Prof. Lorena A. Barba at the George Washington University. The first version ran in Spring 2014 and these Jupyter Notebooks were prepared for that class, with assistance from Barba-group PhD student Olivier Mesnard. In Spring 2015, we revised and extended the collection, adding student assignments to strengthen the learning experience. The course is also supported by an open learning space...

2014 Poster

Elliott Shuppy
Data management is a timely and increasingly important topic for researchers at the University of Wisconsin-Madison. Recent funder mandates requiring data management plans make education about data management critical for any researcher. In this poster I will describe the planning necessary to instruct ecology-affiliated graduate student researchers in data management at the University of Wisconsin-Madison.

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