ADVANCING COUPLED CLUSTER METHODS: TENSOR FACTORIZATION AND ANALYTIC GRADIENT IMPLEMENTATION

With the rapid advancement of computing capabilities, computational chemistry has become increasingly indispensable in both experiment design and the interpretation of experimental outcomes. Wave-function-based quantum mechanistic methods are highly sought after for their ability to provide high-accuracy data and their potential for systematic improvement. However, to extend their applicability to larger molecules, it is essential to employ rank-reducing approximations to these methods. This dissertation dedicates Chapters Three and Four to the development of rank-reduced methodologies. Additionally, beyond single-point energies, molecular geometries and properties of molecule-excited states hold paramount importance across diverse fields of chemistry. Hence, Chapter Five presents the work on the implementation of the analytic gradient for the EOM-CCSD* method. Moreover, molecular mechanisms play an indispensable role, particularly in their scalability to biocomplexes. Chapter Six exemplifies this by demonstrating the advantageous application of molecular dynamics in exploring the protein allostery mechanism

Technology 2001: The Second National Technology Transfer Conference and Exposition, volume 1

Papers from the technical sessions of the Technology 2001 Conference and Exposition are presented. The technical sessions featured discussions of advanced manufacturing, artificial intelligence, biotechnology, computer graphics and simulation, communications, data and information management, electronics, electro-optics, environmental technology, life sciences, materials science, medical advances, robotics, software engineering, and test and measurement

Aspects on Fundaments and Applications of Conducting Polymers

Since the establishment of the conductive properties of intrinsic conductive polymers, a huge variety of basic and applied research has been carried out, involving different polymers, copolymers, blends, mixtures and composites. Thus, fundamental understanding of physical and chemical properties of these materials has been sought, while the applied aspects have advanced very rapidly, crossing the boundaries between disciplines. Today, the applications of conducting polymers in various fields such as neuroscience, nanotechnology and green chemistry, are easily found. This development is dynamic and it needs to be updated and hence the motivation for the set of results presented in this book; which provides information about the development of fundamentals, and about some applications of conductive polymers

MORU Tropical Health Network annual report 2021

2021 Annual Report for the MORU Tropical Health Network, Mahidol Oxford Tropical Medicine Research Uni

NASA Tech Briefs, October 2002

Topics include: a technology focus on sensors, electronic components and systems, software, materials, materials, mechanics, manufacturing, physical sciences, information sciences, book and reports, motion control and a special section of Photonics Tech Briefs

Actin dynamics in the cell cytoplasm and the role of actin associated proteins

Thesis (Ph.D.)--Harvard--Massachusetts Institute of Technology Division of Health Sciences and Technology, 1998.Includes bibliographical references.by James L. McGrath.Ph.D