Oxidative Addition of Singlet Oxygen to Model Building Blocks of the Aerucyclamide A Peptide: A First-Principles Approach

2019 ◽  
Vol 124 (3) ◽  
pp. 498-504 ◽  
Author(s):  
Tolga N. V. Karsili ◽  
Barbara Marchetti
Keyword(s):  
Singlet Oxygen ◽  
First Principles ◽  
Model Building ◽  
Oxidative Addition ◽  
Building Blocks

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

O,O′-DisubstitutedN,N′-Dihydroxynaphthalenediimides (DHNDI): First Principles Designed Organic Building Blocks for Materials Science

2011 ◽  
Vol 13 (20) ◽  
pp. 5432-5435 ◽  
Author(s):  
Eric Assen B. Kantchev ◽  
Huei Shuan Tan ◽  
Tyler B. Norsten ◽  
Michael B. Sullivan
Keyword(s):  
First Principles ◽  
Materials Science ◽  
Building Blocks

Global scale hydrological modelling at 100 m, 1 h resolution, in Python

2021 ◽  
Author(s):  
Kor de Jong ◽  
Marc van Kreveld ◽  
Debabrata Panja ◽  
Oliver Schmitz ◽  
Derek Karssenberg
Keyword(s):  
Large Scale ◽  
Model Building ◽  
Flow Direction ◽  
Building Blocks ◽  
Global Scale ◽  
Data Availability ◽  
Hydrological Models ◽  
Continental Scale ◽  
Modelling Framework ◽  
Scale Models

<p>Data availability at global scale is increasing exponentially. Although considerable challenges remain regarding the identification of model structure and parameters of continental scale hydrological models, we will soon reach the situation that global scale models could be defined at very high resolutions close to 100 m or less. One of the key challenges is how to make simulations of these ultra-high resolution models tractable ([1]).</p><p>Our research contributes by the development of a model building framework that is specifically designed to distribute calculations over multiple cluster nodes. This framework enables domain experts like hydrologists to develop their own large scale models, using a scripting language like Python, without the need to acquire the skills to develop low-level computer code for parallel and distributed computing.</p><p>We present the design and implementation of this software framework and illustrate its use with a prototype 100 m, 1 h continental scale hydrological model. Our modelling framework ensures that any model built with it is parallelized. This is made possible by providing the model builder with a set of building blocks of models, which are coded in such a manner that parallelization of calculations occurs within and across these building blocks, for any combination of building blocks. There is thus full flexibility on the side of the modeller, without losing performance.</p><p>This breakthrough is made possible by applying a novel approach to the implementation of the model building framework, called asynchronous many-tasks, provided by the HPX C++ software library ([3]). The code in the model building framework expresses spatial operations as large collections of interdependent tasks that can be executed efficiently on individual laptops as well as computer clusters ([2]). Our framework currently includes the most essential operations for building large scale hydrological models, including those for simulating transport of material through a flow direction network. By combining these operations, we rebuilt an existing 100 m, 1 h resolution model, thus far used for simulations of small catchments, requiring limited coding as we only had to replace the computational back end of the existing model. Runs at continental scale on a computer cluster show acceptable strong and weak scaling providing a strong indication that global simulations at this resolution will soon be possible, technically speaking.</p><p>Future work will focus on extending the set of modelling operations and adding scalable I/O, after which existing models that are currently limited in their ability to use the computational resources available to them can be ported to this new environment.</p><p>More information about our modelling framework is at https://lue.computationalgeography.org.</p><p><strong>References</strong></p><p>[1] M. Bierkens. Global hydrology 2015: State, trends, and directions. Water Resources Research, 51(7):4923–4947, 2015.<br>[2] K. de Jong, et al. An environmental modelling framework based on asynchronous many-tasks: scalability and usability. Submitted.<br>[3] H. Kaiser, et al. HPX - The C++ standard library for parallelism and concurrency. Journal of Open Source Software, 5(53):2352, 2020.</p>

scholarly journals Business Model Building and Its Performance in Micro and Small Apparel Industry in Bandung City, Indonesia

2018 ◽  
Vol 7 (3.25) ◽  
pp. 106
Author(s):  
Sudrajati Ratnaningtyas ◽  
Wawan Dhewanto ◽  
Bambang Rudito ◽  
Eko Agus Prasetio ◽  
Gina Gina Karunia Kusumah
Keyword(s):  
Small Business ◽  
Business Model ◽  
Small Businesses ◽  
Business Strategy ◽  
Model Building ◽  
Apparel Industry ◽  
Building Blocks ◽  
Survey Method ◽  
Revenue Streams ◽  
The Impact

This study aims to determine whether or not the impact of business size on business model building and business performance perceived owner. This research used a quantitative-qualitative approach with Survey Method. The study was conducted in Apparel industry in Bandung City in 2017. The business model used to evaluate is Business Model Canvas (BMC). Chi-Square and Mann-Whitney U tests were used to test the differences between micro business and small business on each of BMC building blocks. The results showed that BMC building blocks between Micro Business and Small Buisness differed on two blocks, ie Channels and Revenue Streams, while the other seven blocks were not different significantly. It can be interpreted that the business model on Micro Businesses is generally slightly different with Small Businesses, or in other words the business strategy is relatively the same. However, the Business Model applied to Small Business with excellence in marketing channels and revenue streams compared to Micro Business, has resulted in a higher level of owner satisfaction on the performance of its business.  

Exploring short intramolecular interactions in alkylaromatic substrates

2016 ◽  
Vol 18 (42) ◽  
pp. 29616-29628 ◽  
Author(s):  
Alberto Baggioli ◽  
Carlo A. Cavallotti ◽  
Antonino Famulari
Keyword(s):  
Model Building ◽  
Theoretical Perspective ◽  
Building Blocks ◽  
Intramolecular Interactions ◽  
Relevant Model

A theoretical perspective on short intramolecular aromatic–aliphatic interactions in biologically and technologically relevant model building blocks.

Leveraging the Service Paradigm for Producing Next Generation E-Governance Applications

2013 ◽  
pp. 267-288
Author(s):  
Pethuru Raj
Keyword(s):  
Model Building ◽  
Communication Technologies ◽  
Building Blocks ◽  
Time Instant ◽  
Human Society ◽  
Application Development ◽  
Event Model ◽  
Service Paradigm ◽  
New Generation ◽  
Cloud Technologies

The 21st century is aptly being termed as e-age. This is with the arrival of a suite of path-breaking and trend-setting computational and communication technologies and tools besides the grand and global installation of wired as well as wireless network infrastructures. As many of yesterday’s concepts, ideas, dreams, vision and desires are being translated into reality today through a host of resilient and robust software, hardware, networking, sensing, perception, and decision-enabling technologies and best practices, it is natural for the total human society to embrace IT and enjoy its direct as well as indirect fruits in a big way with a tinge of assurance. In this context, e-governance methods, platforms, processes and practices also became the cornerstone for effective, efficient, energetic, fast, timely, transparent, and people-centric governance. In this chapter, the author brings forth a new promising, matured, proven, dependable and easy-to-use service technology for designing, developing, deploying, and delivering applications for many of the tasks associated with digitally inspired e-governance. The author has zeroed down on service and cloud technologies as the major drivers for new-generation digital governance. This chapter throws more light on these technologies. Services are stimulating the process-centric approach for application development, modifiability and sustainability. Further on, all kinds of programming models, methods and mechanisms (agile, aspect, component, composite, and event model building blocks) are easily gelling with the supple service paradigm and principles in articulating and actuating dynamic, real-time, instant-on, smart and sophisticated systems.

Advances in Info-Metrics

2020 ◽  
Keyword(s):  
Decision Making ◽  
Model Building ◽  
Building Blocks ◽  
Recent Book ◽  
Information Theoretic ◽  
Philosophical Foundations ◽  
Quantitative Skills ◽  
Recent Developments ◽  
Interdisciplinary Framework ◽  
General Meaning

Info-metrics is a framework for modeling, reasoning, and drawing inferences under conditions of noisy and insufficient information. It is an interdisciplinary framework situated at the intersection of information theory, statistical inference, and decision-making under uncertainty. In a recent book on the Foundations of Info-Metrics, Golan (OUP, 2018) provides the theoretical underpinning of info-metrics and the necessary tools and building blocks for using that framework. This volume complements Golan’s book and expands on the series of studies on the classical maximum entropy and Bayesian methods published in the different proceedings started with the seminal collection of Levine and Tribus (1979) and continuing annually. The objective of this volume is to expand the study of info-metrics, and information processing, across the sciences and to further explore the basis of information-theoretic inference and its mathematical and philosophical foundations. This volume is inherently interdisciplinary and applications oriented. It contains some of the recent developments in the field, as well as many new cross-disciplinary case studies and examples. The emphasis here is on the interrelationship between information and inference where we view the word ‘inference’ in its most general meaning – capturing all types of problem solving. That includes model building, theory creation, estimation, prediction, and decision making. The volume contains nineteen chapters in seven parts. Although chapters in each part are related, each chapter is self-contained; it provides the necessary tools for using the info-metrics framework for solving the problem confronted in that chapter. This volume is designed to be accessible for researchers, graduate students, and practitioners across the disciplines, requiring only some basic quantitative skills. The multidisciplinary nature and applications provide a hands-on experience for the reader.

scholarly journals Exploring endoperoxides as a new entry for the synthesis of branched azasugars

2017 ◽  
Vol 13 ◽  
pp. 644-647 ◽  
Author(s):  
Svenja Domeyer ◽  
Mark Bjerregaard ◽  
Henrik Johansson ◽  
Daniel Sejer Pedersen
Keyword(s):  
Singlet Oxygen ◽  
Organic Synthesis ◽  
Building Blocks ◽  
New Class ◽  
Potential Use ◽  
New Entry

A new class of nitrogen-containing endoperoxides were synthesised by a photochemical [4 + 2]-cycloaddition between a diene and singlet oxygen. The endoperoxides were dihydroxylated and protected to provide a series of endoperoxide building blocks for organic synthesis, with potential use as precursors for the synthesis of branched azasugars. Preliminary exploration of the chemistry of these building blocks provided access to a variety of derivatives including tetrahydrofurans, epoxides and protected amino-tetraols.

IN QUEST OF A SYSTEMATIC FRAMEWORK FOR UNIFYING AND DEFINING NANOSCIENCE

2014 ◽  
Vol 28 (03) ◽  
pp. 1430002 ◽  
Author(s):  
DONALD A. TOMALIA ◽  
SHIV N. KHANNA
Keyword(s):  
First Principles ◽  
Building Blocks ◽  
Design Parameters ◽  
Periodic Patterns ◽  
Periodic Property ◽  
Property Patterns ◽  
Primary Focus ◽  
American Physical ◽  
Central Paradigm ◽  
Systematic Framework

This is an invited overview of a lecture presented at the American Physical Society (APS) Meeting, Boston, USA (March 1, 2012). The primary focus of this APS lecture was to trace the historical emergence of Hard and Soft nanoscale superatoms (i.e. nano-element categories) as well as a recent merging of these concepts/entities by chemists/physicists into a unified system and framework for defining nanoscience. The convergence of these quantized, organic/inorganic superatom entities involved the application of traditional "first principles" and their nanoscale "atom mimicry" features as a criteria for evolving a roadmap of quantized nano-elemental categories, nano-compound/assemblies and nano-periodic patterns, etc., much as was observed in traditional chemistry. This simple perspective was used to define a nanoscale taxonomy of hard/soft superatom/nano-element categories, as well as to explain the dependency of a broad range of nano-periodic properties/features on one or more of six Critical Nanoscale Design Parameters (CNDPs) associated with these nano-building blocks, namely: (1) size, (2) shape, (3) surface chemistry, (4) rigidity/flexibility, (5) architecture and (6) elemental composition. Validation and support of this systematic nano-periodic perspective has appeared in many recent publications describing CNDP dependent nano-periodic property patterns/trends, rules and Mendeleev-like nano-periodic tables which may unify and provide first steps toward a "central paradigm" for nanoscience.

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