LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT
Stefan Maintz, Volker L. Deringer, A. Tchougréeff
et al.
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom‐projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond‐weighted distribution function (BWDF). The software is offered free‐of‐charge for non‐commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
2733 sitasi
en
Computer Science, Medicine
NBO 6.0: Natural bond orbital analysis program
E. Glendening, C. Landis, F. Weinhold
1374 sitasi
en
Medicine, Chemistry
PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes
N. Chilton, Russell P. Anderson, L. D. Turner
et al.
1577 sitasi
en
Computer Science, Medicine
Social Media Use for News and Individuals' Social Capital, Civic Engagement and Political Participation
H. G. D. Zúñiga, Nakwon Jung, S. Valenzuela
1736 sitasi
en
Computer Science, Psychology
Information, Community, and Action: How Nonprofit Organizations Use Social Media
Kristin Lovejoy, Gregory D. Saxton
The rapid diffusion of “microblogging” services such as Twitter is ushering in a new era of possibilities for organizations to communicate with and engage their core stakeholders and the general public. To enhance understanding of the communicative functions microblogging serves for organizations, this study examines the Twitter utilization practices of the 100 largest nonprofit organizations in the United States. The analysis reveals there are three key functions of microblogging updates—“information,”“community,” and “action.” Though the informational use of microblogging is extensive, nonprofit organizations are better at using Twitter to strategically engage their stakeholders via dialogic and community-building practices than they have been with traditional websites. The adoption of social media appears to have engendered new paradigms of public engagement. © 2012 Wiley Periodicals, Inc. (Authors are listed in alphabetical order. The authors would like to thank Tom Feeley, Richard Waters, Seungahn Nah, I-hsuan Chiu, Yuchao Huang, and Kenton Anderson for helpful comments and suggestions.)
1034 sitasi
en
Computer Science, Business
SciMAT: A new science mapping analysis software tool
M. Cobo, A. G. López-Herrera, E. Herrera-Viedma
et al.
1107 sitasi
en
Computer Science
Algorithms for hierarchical clustering: an overview
F. Murtagh, Pedro Contreras
1798 sitasi
en
Computer Science
Pipeline persistence: Examining the association of educational experiences with earned degrees in STEM among U.S. students
A. Maltese, R. Tai
1047 sitasi
en
Psychology
Psychological capital: A positive resource for combating employee stress and turnover
James Avey, F. Luthans, S. Jensen
1198 sitasi
en
Psychology
Junior: The Stanford entry in the Urban Challenge
Michael Montemerlo, J. Becker, Suhrid Bhat
et al.
1299 sitasi
en
Computer Science
Regularity of the obstacle problem for a fractional power of the laplace operator
L. Silvestre
1346 sitasi
en
Mathematics
Making sense of credibility on the Web: Models for evaluating online information and recommendations for future research
Miriam J. Metzger
1151 sitasi
en
Political Science, Mathematics
Improved grid‐based algorithm for Bader charge allocation
E. Sanville, S. Kenny, Roger Smith
et al.
3607 sitasi
en
Chemistry, Computer Science
Toward an aggregated understanding of enzymatic hydrolysis of cellulose: Noncomplexed cellulase systems
Y. Zhang, L. Lynd
1935 sitasi
en
Chemistry, Medicine
Empirical testing of a model of online store atmospherics and shopper responses
Sevgin A. Eroglu, K. Machleit, Lenita M. Davis
1296 sitasi
en
Psychology
How literacy in its fundamental sense is central to scientific literacy
S. Norris, L. Phillips
Classification of cell death: recommendations of the Nomenclature Committee on Cell Death 2009
G. Kroemer, L. Galluzzi, P. Vandenabeele
et al.
2990 sitasi
en
Medicine, Biology
Employee attitudes and job satisfaction
L. Saari, T. Judge
1375 sitasi
en
Psychology
A positive period derivative in the quasi-periodic eruptions of ZTF19acnskyy
Joheen Chakraborty, Saul A. Rappaport, Riccardo Arcodia
et al.
We report the first direct measurement of the period derivative in a quasi-periodic eruption (QPE), finding a smoothly increasing period with $\dot{P}\approx (1.7\pm 0.02)\times10^{-2}$ d d$^{-1}$ in the source ZTF19acnskyy/"Ansky". Most models for QPEs invoke repeated interactions of a stellar-mass orbiting companion around the supermassive black hole (SMBH) in an extreme mass-ratio inspiral (EMRI). In these scenarios, a positive $\dot{P}$ is surprising, but not impossible to produce. We explore several possible explanations for the observed $\dot{P}$, including stable mass-transfer driven by impulsive mass loss events in an EMRI, velocity kicks at pericenter due to tidal interactions with the SMBH, apparent period changes due either to general relativistic precession effects in an EMRI or light travel-time delays in a hierarchical SMBH binary, and mass-transfer variations in a thermal/viscous disk instability model. We find that none of the considered models provides a complete explanation for the data, motivating further work on physical explanations for positive period derivatives in QPEs.
Review of Vanessa Marie Fernández, Defining and Defying Borders: Tracing Hispanism across Literary Magazines
Review of Vanessa Marie Fernández, Defining and Defying Borders: Tracing Hispanism across Literary Magazines