scholarly journals CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

2021 ◽  
Vol 54 (3) ◽  
Author(s):  
Peter R. Spackman ◽  
Michael J. Turner ◽  
Joshua J. McKinnon ◽  
Stephen K. Wolff ◽  
Daniel J. Grimwood ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Crystal ◽  
Academic Research ◽  
Molecular Crystals ◽  
Hirshfeld Surface ◽  
Quantum Mechanical ◽  
Two Dimensional ◽  
Current Version ◽  
The Past ◽  
Cross Platform

CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in the crystal via isosurfaces of the promolecule electron density. Over the past decade, significant changes and enhancements have been incorporated into the program, such as the capacity to accurately and quickly calculate and visualize quantitative intermolecular interactions and, perhaps most importantly, the ability to interface with the Gaussian and NWChem programs to calculate quantum-mechanical properties of molecules. The current version, CrystalExplorer21, incorporates these and other changes, and the software can be downloaded and used free of charge for academic research.

scholarly journals Tuning Structural and Mechanical Properties of Two-Dimensional Molecular Crystals: The Roles of Carbon Side Chains

Nano Letters ◽  
2012 ◽  
Vol 12 (3) ◽  
pp. 1229-1234 ◽  
Author(s):  
Huanyao Cun ◽  
Yeliang Wang ◽  
Shixuan Du ◽  
Lei Zhang ◽  
Lizhi Zhang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Molecular Crystals ◽  
Side Chains ◽  
Two Dimensional

Thermo-mechanical correlation in Two-dimensional materials

Nanoscale ◽  
2021 ◽  
Author(s):  
Yuan Cheng ◽  
Xing Wu ◽  
Zijian Zhang ◽  
Yao Sun ◽  
Yunshan Zhao ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
2D Materials ◽  
Research Community ◽  
Two Dimensional ◽  
The Past ◽  
Physical Chemical ◽  
Two Dimensional Materials

Two-dimensional (2D) materials have received tremendous attention from the research community in the past decades, because of their numerous striking physical, chemical and mechanical properties and promising potential in a...

scholarly journals Tuning the Mechanical Flexibility of Organic Molecular Crystal by Polymorphism for Flexible Optical Waveguide

CrystEngComm ◽  
2021 ◽  
Author(s):  
Torvid Feiler ◽  
Biswajit Bhattacharya ◽  
Adam A.L. Michalchuk ◽  
Seon-Young Rhim ◽  
Vincent Schröder ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Optical Waveguide ◽  
Functional Properties ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Optical Devices ◽  
Organic Molecular Crystals ◽  
Organic Molecular Crystal

The ability to selectively tune the optical and the mechanical properties of organic molecular crystals offers a promising approach towards developing flexible optical devices. These functional properties are sensitive to...

scholarly journals Dimeric and dipolar ground state orders in colloidal molecular crystals

2010 ◽  
Vol 82 (1) ◽  
pp. 87-94 ◽  
Author(s):  
Emmanuel Trizac ◽  
Samir El Shawish ◽  
Jure Dobnikar
Keyword(s):  
Ground State ◽  
Molecular Crystal ◽  
Colloidal Suspension ◽  
Molecular Crystals ◽  
Two Dimensional

A two dimensional colloidal suspension subject to a periodic substrate evolves into a colloidal molecular crystal under situationsofstrongconfinement. Wefocusonthelongrangeorientationalordertherebyemerging, inthegroundstate. We study by simulations the situations where in each trap lies a pair of identical colloids, or alternatively a pair of oppositelychargedmacroions. We consider square or triangular geometries for the periodic confinement, together with less symmetric distorted lattices.

The Problem

2017 ◽  
Author(s):  
Mats Alvesson ◽  
Yiannis Gabriel ◽  
Roland Paulsen
Keyword(s):  
Social Sciences ◽  
Academic Research ◽  
Social Scientists ◽  
Research Papers ◽  
Prestigious Journal ◽  
The Past ◽  
The Social ◽  
Academic Researchers ◽  
History Of ◽  
Wide Gap

This chapter introduces ‘the problem’ of meaningless research in the social sciences. Over the past twenty years there has been an enormous growth in research publications, but never before in the history of humanity have so many social scientists written so much to so little effect. Academic research in the social sciences is often inward looking, addressed to small tribes of fellow researchers, and its purpose in what is increasingly a game is that of getting published in a prestigious journal. A wide gap has emerged between the esoteric concerns of social science researchers and the pressing issues facing today’s societies. The chapter critiques the inaccessibility of the language used by academic researchers, and the formulaic qualities of most research papers, fostered by the demands of the publishing game. It calls for a radical move from research for the sake of publishing to research that has something meaningful to say.

Evaluating Qualitative Research

2017 ◽  
Author(s):  
Jeasik Cho
Keyword(s):  
Qualitative Research ◽  
Large Scale ◽  
Academic Research ◽  
Research Community ◽  
Assessment Tools ◽  
Journal Articles ◽  
Journal Editors ◽  
The Past ◽  
Grant Proposals

This book provides the qualitative research community with some insight on how to evaluate the quality of qualitative research. This topic has gained little attention during the past few decades. We, qualitative researchers, read journal articles, serve on masters’ and doctoral committees, and also make decisions on whether conference proposals, manuscripts, or large-scale grant proposals should be accepted or rejected. It is assumed that various perspectives or criteria, depending on various paradigms, theories, or fields of discipline, have been used in assessing the quality of qualitative research. Nonetheless, until now, no textbook has been specifically devoted to exploring theories, practices, and reflections associated with the evaluation of qualitative research. This book constructs a typology of evaluating qualitative research, examines actual information from websites and qualitative journal editors, and reflects on some challenges that are currently encountered by the qualitative research community. Many different kinds of journals’ review guidelines and available assessment tools are collected and analyzed. Consequently, core criteria that stand out among these evaluation tools are presented. Readers are invited to join the author to confidently proclaim: “Fortunately, there are commonly agreed, bold standards for evaluating the goodness of qualitative research in the academic research community. These standards are a part of what is generally called ‘scientific research.’ ”

scholarly journals Performance of SCAN Meta-GGA Functionals on Nonlinear Mechanics of Graphene-Like g-SiC

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 120
Author(s):  
Qing Peng
Keyword(s):  
Mechanical Properties ◽  
Density Functional ◽  
Large Strains ◽  
Two Dimensional ◽  
Nonlinear Mechanics ◽  
Generalized Gradient ◽  
Mechanics Of Materials ◽  
Nonlinear Mechanical ◽  
Direct Band ◽  
Simulations And Modeling

Although meta-generalized-gradient approximations (meta-GGAs) are believed potentially the most accurate among the efficient first-principles calculations, the performance has not been accessed on the nonlinear mechanical properties of two-dimensional nanomaterials. Graphene, like two-dimensional silicon carbide g-SiC, has a wide direct band-gap with applications in high-power electronics and solar energy. Taken g-SiC as a paradigm, we have investigated the performance of meta-GGA functionals on the nonlinear mechanical properties under large strains, both compressive and tensile, along three deformation modes using Strongly Constrained and Appropriately Normed Semilocal Density Functional (SCAN) as an example. A close comparison suggests that the nonlinear mechanics predicted from SCAN are very similar to that of Perdew-Burke-Ernzerhof (PBE) formulated functional, a standard Density Functional Theory (DFT) functional. The improvement from SCAN calculation over PBE calculation is minor, despite the considerable increase of computing demand. This study could be helpful in selection of density functionals in simulations and modeling of mechanics of materials.

scholarly journals Understanding ion-induced assembly of cellulose nanofibrilllar gels through shear-free mixing and in situ scanning-SAXS

2021 ◽  
Author(s):  
Tomas Rosén ◽  
Ruifu Wang ◽  
HongRui He ◽  
Chengbo Zhan ◽  
Shirish Chodankar ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Building Block ◽  
Cellulose Nanofibrils ◽  
Advanced Materials ◽  
The Past

During the past decade, cellulose nanofibrils (CNFs) have shown tremendous potential as a building block to fabricate new advanced materials that are both biocompatible and biodegradable. The excellent mechanical properties...

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