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1703 Publications visible to you, out of a total of 1703
Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective

Abstract (Expand)

Metal-organic frameworks (MOFs) offer a convenient means for capturing, transporting, and releasing small molecules. Their rational design requires an in-depth understanding of the underlying non-covalent … host-guest interactions, and the ability to easily and rapidly pre-screen candidate architectures in silico. In this work, we devised a recipe for computing the strength and analysing the nature of the host-guest interactions in MOFs. By assessing a range of density functional theory methods across periodic and finite supramolecular cluster scale we find that appropriately constructed clusters readily reproduce the key interactions occurring in periodic models at a fraction of the computational cost. Host-guest interaction energies can be reliably computed with dispersion-corrected density functional theory methods; however, decoding their precise nature demands insights from energy decomposition schemes and quantum-chemical tools for bonding analysis such as the quantum theory of atoms in molecules, the non-covalent interactions index or the density overlap regions indicator.

Authors: Michelle Ernst, Ganna Gryn'ova

Date Published: 20th Apr 2022

Publication Type: Journal

Lagrange-NG: The next generation of Lagrange

Abstract

Not specified

Authors: Ben Bettisworth, Stephen A. Smith, Alexandros Stamatakis

Date Published: 20th Apr 2022

Publication Type: Journal

The Effect of an Additional Structured Methods Presentation on Decision-Makers' Reading Time and Opinions on the Helpfulness of the Methods in a Quantitative Report: Nonrandomized Trial.

Abstract (Expand)

BACKGROUND: Although decision-makers in health care settings need to read and understand the validity of quantitative reports, they do not always carefully read information on research methods. Presenting … the methods in a more structured way could improve the time spent reading the methods and increase the perceived relevance of this important report section. OBJECTIVE: To test the effect of a structured summary of the methods used in a quantitative data report on reading behavior with eye-tracking and measure the effect on the perceived importance of this section. METHODS: A nonrandomized pilot trial was performed in a computer laboratory setting with advanced medical students. All participants were asked to read a quantitative data report; an intervention arm was also shown a textbox summarizing key features of the methods used in the report. Three data-collection methods were used to document reading behavior and the views of participants: eye-tracking (during reading), a written questionnaire, and a face-to-face interview. RESULTS: We included 35 participants, 22 in the control arm and 13 in the intervention arm. The overall time spent reading the methods did not differ between the 2 arms. The intervention arm considered the information in the methods section to be less helpful for decision-making than did the control arm (scores for perceived helpfulness were 4.1 and 2.9, respectively, range 1-10). Participants who read the box more intensively tended to spend more time on the methods as a whole (Pearson correlation 0.81, P=.001). CONCLUSIONS: Adding a structured summary of information on research methods attracted attention from most participants, but did not increase the time spent on reading the methods or lead to increased perceptions that the methods section was helpful for decision-making. Participants made use of the summary to quickly judge the methods, but this did not increase the perceived relevance of this section.

Authors: J. Koetsenruijter, P. Wronski, S. Ghosh, W. Muller, M. Wensing

Date Published: 12th Apr 2022

Publication Type: Journal

Evaluation of individual and ensemble probabilistic forecasts of COVID-19 mortality in the United States

Abstract

Not specified

Authors: E. Y. Cramer, E. L. Ray, V. K. Lopez, Johannes Bracher, A. Brennen, A. J. Castro Rivadeneira, A. Gerding, Tilmann Gneiting, (282 further coauthors), J. W. Walker, R. B. Slayton, M. A. Johansson, M. Biggerstaff, Nicholas G. Reich

Date Published: 8th Apr 2022

Publication Type: Journal

Signatures of a Surviving Helium-star Companion in Type Ia Supernovae and Constraints on the Progenitor Companion of SN 2011fe

Abstract

Not specified

Authors: Zheng-Wei Liu, Friedrich K. Röpke, Yaotian Zeng

Date Published: 4th Apr 2022

Publication Type: Journal

Bipolar planetary nebulae from common-envelope evolution of binary stars

Abstract

Not specified

Authors: Patrick A. Ondratschek, Friedrich K. Röpke, Fabian R. N. Schneider, Christian Fendt, Christian Sand, Sebastian T. Ohlmann, Rüdiger Pakmor, Volker Springel

Date Published: 1st Apr 2022

Publication Type: Journal

Bipolar planetary nebulae from common-envelope evolution of binary stars

Abstract

Not specified

Authors: Patrick A. Ondratschek, Friedrich K. Röpke, Fabian R. N. Schneider, Christian Fendt, Christian Sand, Sebastian T. Ohlmann, Rüdiger Pakmor, Volker Springel

Date Published: 1st Apr 2022

Publication Type: Journal

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