From children’s literature to sustainability science and youth in scientific research

As the future of human development increasingly hinges on the need for sustainable education and science, this essay re-examines the imminent threats to humankind and the relevance of achieving the United Nations’ Sustainable Development Goals (SDGs) to science-technology research among today’s young scientists. It also discusses some socio-political and economic challenges to achieving sustainability and argues that developing sustainability science is difficult but not impossible. The hope lies in our current efforts to build productive and creative scientific communities through nurturing youth engagement with science and the scientific mindset

Retractions: the good, the bad, and the ugly

Retractions play an important role in research communication by highlighting and explaining how research projects have failed and thereby preventing these mistakes from being repeated. However, the process of retraction and the data it produces is often sparse or incomplete. Drawing on evidence from 2046 retraction records, Quan-Hoang Vuong discusses the emerging trends this data highlights and argues for the need to enforce reporting standards for retractions, as a means of de-stigmatising retraction and rewarding practising integrity in the scholarly record

A journey to soul-touching research in social sciences and humanities

We researchers in the humanities and social sciences, similar to the archaeologists but only less literally, are constantly digging through unknown dirt and even uncharted territories in hopes of finding “diamonds.

Computational entrepreneurship: from economic complexities to interdisciplinary research

The development of technology is unbelievably rapid. From limited local networks to high speed Internet, from crude computing machines to powerful semi-conductors, the world had changed drastically compared to just a few decades ago. In the constantly renewing process of adapting to such an unnaturally high-entropy setting, innovations as well as entirely new concepts, were often born. In the business world, one such phenomenon was the creation of a new type of entrepreneurship. This paper proposes a new academic discipline of computational entrepreneurship, which centers on: (i) an exponentially growing (and less expensive) computing power, to the extent that almost everybody in a modern society can own and use that; (ii) omnipresent high-speed Internet connectivity, wired or wireless, representing our modern day’s economic connectomics; (iii) growing concern of exploiting “serendipity” for a strategic commercial advantage; and (iv) growing capabilities of lay people in performing calculations for their informed decisions in taking fast-moving entrepreneurial opportunities. Computational entrepreneurship has slowly become a new mode of operation for business ventures and will likely bring the academic discipline of entrepreneurship back to mainstream economics

Vietnam's Economic History: The Feudalism System

We need a few words on the economic system and structure of the country before the sea change brought about by French colonialists could be fully appreciated in terms of economic performance and social context. Generally speaking, until early Xth century, Vietnam–with many name variants adopted by various feudalist kings–had been most of the time under the Chinese domination, approximately 1053 years

bayesvl: Visually Learning the Graphical Structure of Bayesian Networks and Performing MCMC with 'Stan'

The 'bayesvl' R Packag

Development of Density-Functional Tight-Binding Methods for Chemical Energy Science

Density-functional tight-binding (DFTB) method is an approximation to the popular first-principles density functional theory (DFT) method. Recently, DFTB has gained considerable visibility due to its inexpensive computational requirements that confer it the capability of sustaining long-timescale reactive molecular dynamics (MD) simulations while providing an explicit description of electronic structure at all time steps. This capability allows the description of bond formation and breaking processes, as well as charge polarization and charge transfer phenomena, with accuracy and transferability beyond comparable classical reactive force fields. It has thus been employed successfully in the simulation of many complex chemical processes. However, its applications for chemical energy science, particularly for the development of chemical energy storage systems and industry-scale catalysts are limited due to the lack of carefully validated parameters, specially for transition metal elements. In this dissertation, my previously developed DFTBparaopt semi-automatic parameterization was therefore employed for the development of two sets of urgently needed DFTB parameters involving prominent transition metals, (1) for phosphine-stabilized nanoscale gold clusters, and (2) for platinum nanoparticles in the vacuum and on TiO2 support. Performances of the newly developed DFTB parameters were validated extensively against DFT geometries, binding energies, electronic structure, and chemisorption for gold and platinum clusters. With the new parameters, the DFTB method can be used to investigate Au-cluster or Pt-clusters catalysts, and can be expected to pave the way for the future development of improved catalytic systems. In addition to these parameterizations, I focused on the development of an accurate DFTB-based linear-scaling method capable of describing zwitterionic systems for the simulation of electrolytes. To realize this method, the combination of the fragment molecular orbital (FMO) approach with the recently developed long-range corrected DFTB (LC-DFTB) method had been selected and implemented. Initial benchmarks and demonstration applications are presented. A satisfactory accuracy and computational performance of FMO-LC-DFTB has been demonstrated. The new method offers advanced capabilities for the first principles-based modeling of large-size ionic liquids, ions interaction with electrodes, and other chemical energy storage systems. The lessons learned in this dissertation point to areas for future improvements of the DFTB method that will enhance its accuracy and the transferability of its parameters even further