Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Author: Sadasivan Shankar

Publisher: Springer Nature

Published: 2021-01-25

Total Pages: 1344

ISBN-13: 3030187780

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This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile
Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Author: Sadasivan Shankar

Publisher:

Published: 2021

Total Pages: 0

ISBN-13: 9783030187798

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This book provides a broad and nuanced overview of the achievements and legacy of Professor William ("Bill") Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard's work and its lasting impacts, which can be seen in today's cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard's seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world's greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard's passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today's critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand-protein binding and activation to enable the design of targeted drugs with minimal side effects.

Holographic Sensors
Holographic Sensors

Author: Ali Kemal Yetisen

Publisher: Springer

Published: 2014-12-03

Total Pages: 175

ISBN-13: 3319135848

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This thesis presents a theoretical and experimental approach for the rapid fabrication, optimization and testing of holographic sensors for the quantification of pH, organic solvents, metal cations, and glucose in solutions. Developing non-invasive and reusable diagnostics sensors that can be easily manufactured will support the monitoring of high-risk individuals in any clinical or point-of-care setting. Sensor fabrication approaches outlined include silver-halide chemistry, laser ablation and photopolymerization. The sensors employ off-axis Bragg diffraction gratings of ordered silver nanoparticles and localized refractive index changes in poly (2-hydroxyethyl methacrylate) and polyacrylamide films. The sensors exhibited reversible Bragg peak shifts, and diffracted the spectrum of narrow-band light over the wavelength range λpeak ≈ 495-1100 nm. Clinical trials of glucose sensors in the urine samples of diabetic patients demonstrated that they offer superior performance compared to commercial high-throughput urinalysis devices. Lastly, a generic smartphone application to quantify colorimetric tests was developed and tested for both Android and iOS operating systems. The sensing platform and smartphone application may have implications for the development of low-cost, reusable and equipment-free point-of-care diagnostic devices.

Molecular Modeling and Simulation
Molecular Modeling and Simulation

Author: Tamar Schlick

Publisher: Springer Science & Business Media

Published: 2013-04-18

Total Pages: 669

ISBN-13: 0387224645

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Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text

The Global Technology Revolution 2020, In-Depth Analyses: Bio/Nano/Materials/Information Trends, Drivers, Barriers, and Social Implications
The Global Technology Revolution 2020, In-Depth Analyses: Bio/Nano/Materials/Information Trends, Drivers, Barriers, and Social Implications

Author: Richard Silberglitt

Publisher: Rand Corporation

Published: 2002-08-30

Total Pages: 332

ISBN-13: 0833041142

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In 2020, areas of particular importance for technology trends will include biotechnology, nanotechnology, materials technology, and information technology. This report, the companion document to The Global Technology Revolution 2020, Executive Summary (Silberglitt et al., MG-475-NIC, 2006), assesses in detail a sample of 29 countries with respect to their ability to acquire and implement 16 key technology applications.

The Second Machine Age: Work, Progress, and Prosperity in a Time of Brilliant Technologies
The Second Machine Age: Work, Progress, and Prosperity in a Time of Brilliant Technologies

Author: Erik Brynjolfsson

Publisher: W. W. Norton & Company

Published: 2014-01-20

Total Pages: 320

ISBN-13: 0393239357

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The big stories -- The skills of the new machines : technology races ahead -- Moore's law and the second half of the chessboard -- The digitization of just about everything -- Innovation : declining or recombining? -- Artificial and human intelligence in the second machine age -- Computing bounty -- Beyond GDP -- The spread -- The biggest winners : stars and superstars -- Implications of the bounty and the spread -- Learning to race with machines : recommendations for individuals -- Policy recommendations -- Long-term recommendations -- Technology and the future (which is very different from "technology is the future").

Discovering Chemistry With Natural Bond Orbitals
Discovering Chemistry With Natural Bond Orbitals

Author: Frank Weinhold

Publisher: John Wiley & Sons

Published: 2012-06-15

Total Pages: 342

ISBN-13: 1118229193

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This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

Rising Above the Gathering Storm
Rising Above the Gathering Storm

Author: Institute of Medicine

Publisher: National Academies Press

Published: 2007-03-08

Total Pages: 590

ISBN-13: 0309100399

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In a world where advanced knowledge is widespread and low-cost labor is readily available, U.S. advantages in the marketplace and in science and technology have begun to erode. A comprehensive and coordinated federal effort is urgently needed to bolster U.S. competitiveness and pre-eminence in these areas. This congressionally requested report by a pre-eminent committee makes four recommendations along with 20 implementation actions that federal policy-makers should take to create high-quality jobs and focus new science and technology efforts on meeting the nation's needs, especially in the area of clean, affordable energy: 1) Increase America's talent pool by vastly improving K-12 mathematics and science education; 2) Sustain and strengthen the nation's commitment to long-term basic research; 3) Develop, recruit, and retain top students, scientists, and engineers from both the U.S. and abroad; and 4) Ensure that the United States is the premier place in the world for innovation. Some actions will involve changing existing laws, while others will require financial support that would come from reallocating existing budgets or increasing them. Rising Above the Gathering Storm will be of great interest to federal and state government agencies, educators and schools, public decision makers, research sponsors, regulatory analysts, and scholars.

Biogeochemistry of Wetlands
Biogeochemistry of Wetlands

Author: K. Ramesh Reddy

Publisher: CRC Press

Published: 2022-09-10

Total Pages: 926

ISBN-13: 0429531931

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The globally important nature of wetland ecosystems has led to their increased protection and restoration as well as their use in engineered systems. Underpinning the beneficial functions of wetlands are a unique suite of physical, chemical, and biological processes that regulate elemental cycling in soils and the water column. This book provides an in-depth coverage of these wetland biogeochemical processes related to the cycling of macroelements including carbon, nitrogen, phosphorus, and sulfur, secondary and trace elements, and toxic organic compounds. In this synthesis, the authors combine more than 100 years of experience studying wetlands and biogeochemistry to look inside the black box of elemental transformations in wetland ecosystems. This new edition is updated throughout to include more topics and provide an integrated view of the coupled nature of biogeochemical cycles in wetland systems. The influence of the elemental cycles is discussed at a range of scales in the context of environmental change including climate, sea level rise, and water quality. Frequent examples of key methods and major case studies are also included to help the reader extend the basic theories for application in their own system. Some of the major topics discussed are: Flooded soil and sediment characteristics Aerobic-anaerobic interfaces Redox chemistry in flooded soil and sediment systems Anaerobic microbial metabolism Plant adaptations to reducing conditions Regulators of organic matter decomposition and accretion Major nutrient sources and sinks Greenhouse gas production and emission Elemental flux processes Remediation of contaminated soils and sediments Coupled C-N-P-S processes Consequences of environmental change in wetlands# The book provides the foundation for a basic understanding of key biogeochemical processes and its applications to solve real world problems. It is detailed, but also assists the reader with box inserts, artfully designed diagrams, and summary tables all supported by numerous current references. This book is an excellent resource for senior undergraduates and graduate students studying ecosystem biogeochemistry with a focus in wetlands and aquatic systems.