Molecular Modelling And Synthesis Of Nanomaterials

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Molecular Modelling and Synthesis of Nanomaterials

Author : Ihsan Boustani
Publisher : Springer Nature
ISBN 13 : 3030327264
Total Pages : 598 pages
Book Rating : 4.0/5 (33 download)

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Book Synopsis Molecular Modelling and Synthesis of Nanomaterials by : Ihsan Boustani

Download or read book Molecular Modelling and Synthesis of Nanomaterials written by Ihsan Boustani and published by Springer Nature. This book was released on 2020-07-14 with total page 598 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.

Molecular Modeling Techniques In Material Sciences

Author : Jörg-Rüdiger Hill
Publisher : CRC Press
ISBN 13 : 9780824724191
Total Pages : 328 pages
Book Rating : 4.7/5 (241 download)

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Book Synopsis Molecular Modeling Techniques In Material Sciences by : Jörg-Rüdiger Hill

Download or read book Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and published by CRC Press. This book was released on 2005-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Nanoparticles

Author : American Chemical Society. Meeting
Publisher :
ISBN 13 :
Total Pages : 474 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Nanoparticles by : American Chemical Society. Meeting

Download or read book Nanoparticles written by American Chemical Society. Meeting and published by . This book was released on 2008 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book summarizes recent advances in methods to synthesize, stabilize, passivate and functionalize diverse nanoparticles from metals, metal oxides, semiconductors, polymers, organics and biomolecules. A wide range of potential appplications with nanoparticles as building blocks are described.

Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures

Author : Eui-Hyeok Yang
Publisher : Elsevier
ISBN 13 : 0128184760
Total Pages : 502 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures by : Eui-Hyeok Yang

Download or read book Synthesis, Modelling and Characterization of 2D Materials and their Heterostructures written by Eui-Hyeok Yang and published by Elsevier. This book was released on 2020-06-19 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: Synthesis, Modelling and Characterization of 2D Materials and Their Heterostructures provides a detailed discussion on the multiscale computational approach surrounding atomic, molecular and atomic-informed continuum models. In addition to a detailed theoretical description, this book provides example problems, sample code/script, and a discussion on how theoretical analysis provides insight into optimal experimental design. Furthermore, the book addresses the growth mechanism of these 2D materials, the formation of defects, and different lattice mismatch and interlayer interactions. Sections cover direct band gap, Raman scattering, extraordinary strong light matter interaction, layer dependent photoluminescence, and other physical properties. - Explains multiscale computational techniques, from atomic to continuum scale, covering different time and length scales - Provides fundamental theoretical insights, example problems, sample code and exercise problems - Outlines major characterization and synthesis methods for different types of 2D materials

Beyond the Molecular Frontier

Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

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Book Synopsis Beyond the Molecular Frontier by : National Research Council

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Computational Chemistry and Molecular Modeling

Author : K. I. Ramachandran
Publisher : Springer Science & Business Media
ISBN 13 : 3540773045
Total Pages : 405 pages
Book Rating : 4.5/5 (47 download)

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Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran

Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.

Nanomaterials for Sustainable Hydrogen Production and Storage

Author : Jude A. Okolie
Publisher : CRC Press
ISBN 13 : 1040015085
Total Pages : 200 pages
Book Rating : 4.0/5 (4 download)

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Book Synopsis Nanomaterials for Sustainable Hydrogen Production and Storage by : Jude A. Okolie

Download or read book Nanomaterials for Sustainable Hydrogen Production and Storage written by Jude A. Okolie and published by CRC Press. This book was released on 2024-04-25 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrogen is poised to play a major role in the transition towards a net-zero economy. However, the worldwide implementation of hydrogen energy is restricted by several challenges, including those related to practical, easy, safe, and cost-effective storage and production methodologies. Nanomaterials present a promising solution, playing an integral role in overcoming the limitations of hydrogen production and storage. This book explores these innovations, covering a wide spectrum of applications of nanomaterials for sustainable hydrogen production and storage. Provides an overview of the hydrogen economy and its role in the transition to a net-zero economy. Details various nanomaterials for hydrogen production and storage as well as modeling and optimization of nanomaterials production. Features real-life case studies on innovations in nanomaterials applications for hydrogen storage. Discusses both the current status and future prospects. Aimed at researchers and professionals in chemical, materials, energy, environmental and related engineering disciplines, this work provides readers with an overview of the latest techniques and materials for the development and advancement of hydrogen energy technologies.

Computational Modelling of Nanomaterials

Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
ISBN 13 : 0128214988
Total Pages : 246 pages
Book Rating : 4.1/5 (282 download)

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Book Synopsis Computational Modelling of Nanomaterials by : Panagiotis Grammatikopoulos

Download or read book Computational Modelling of Nanomaterials written by Panagiotis Grammatikopoulos and published by Elsevier. This book was released on 2020-09-30 with total page 246 pages. Available in PDF, EPUB and Kindle. Book excerpt: Due to their small size and their dependence on very fast phenomena, nanomaterials are ideal systems for computational modelling. This book provides an overview of various nanosystems classified by their dimensions: 0D (nanoparticles, QDs, etc.), 1D (nanowires, nanotubes), 2D (thin films, graphene, etc.), 3D (nanostructured bulk materials, devices). Fractal dimensions, such as nanoparticle agglomerates, percolating films and combinations of materials of different dimensionalities are also covered (e.g. epitaxial decoration of nanowires by nanoparticles, i.e. 0D+1D nanomaterials). For each class, the focus will be on growth, structure, and physical/chemical properties. The book presents a broad range of techniques, including density functional theory, molecular dynamics, non-equilibrium molecular dynamics, finite element modelling (FEM), numerical modelling and meso-scale modelling. The focus is on each method's relevance and suitability for the study of materials and phenomena in the nanoscale. This book is an important resource for understanding the mechanisms behind basic properties of nanomaterials, and the major techniques for computational modelling of nanomaterials. - Explores the major modelling techniques used for different classes of nanomaterial - Assesses the best modelling technique to use for each different type of nanomaterials - Discusses the challenges of using certain modelling techniques with specific nanomaterials

The Art of Molecular Dynamics Simulation

Author : D. C. Rapaport
Publisher : Cambridge University Press
ISBN 13 : 9780521825689
Total Pages : 568 pages
Book Rating : 4.8/5 (256 download)

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Book Synopsis The Art of Molecular Dynamics Simulation by : D. C. Rapaport

Download or read book The Art of Molecular Dynamics Simulation written by D. C. Rapaport and published by Cambridge University Press. This book was released on 2004-04 with total page 568 pages. Available in PDF, EPUB and Kindle. Book excerpt: First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.

Nanomaterials: Design and Simulation

Author : Perla Balbuena
Publisher : Elsevier
ISBN 13 : 0080466834
Total Pages : 329 pages
Book Rating : 4.0/5 (84 download)

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Book Synopsis Nanomaterials: Design and Simulation by : Perla Balbuena

Download or read book Nanomaterials: Design and Simulation written by Perla Balbuena and published by Elsevier. This book was released on 2006-11-02 with total page 329 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally.* Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials.* This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field. * Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties

Computational Nanotechnology

Author : Sarhan M. Musa
Publisher : CRC Press
ISBN 13 : 1439841772
Total Pages : 537 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Computational Nanotechnology by : Sarhan M. Musa

Download or read book Computational Nanotechnology written by Sarhan M. Musa and published by CRC Press. This book was released on 2018-09-03 with total page 537 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB® provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology—including engineering, physics, chemistry, biology, and medicine—this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.

21st Century Nanoscience

Author : Klaus D. Sattler
Publisher : CRC Press
ISBN 13 : 1351260553
Total Pages : 4153 pages
Book Rating : 4.3/5 (512 download)

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Book Synopsis 21st Century Nanoscience by : Klaus D. Sattler

Download or read book 21st Century Nanoscience written by Klaus D. Sattler and published by CRC Press. This book was released on 2022-01-18 with total page 4153 pages. Available in PDF, EPUB and Kindle. Book excerpt: This 21st Century Nanoscience Handbook will be the most comprehensive, up-to-date large reference work for the field of nanoscience. Handbook of Nanophysics, by the same editor, published in the fall of 2010, was embraced as the first comprehensive reference to consider both fundamental and applied aspects of nanophysics. This follow-up project has been conceived as a necessary expansion and full update that considers the significant advances made in the field since 2010. It goes well beyond the physics as warranted by recent developments in the field. Key Features: Provides the most comprehensive, up-to-date large reference work for the field. Chapters written by international experts in the field. Emphasises presentation and real results and applications. This handbook distinguishes itself from other works by its breadth of coverage, readability and timely topics. The intended readership is very broad, from students and instructors to engineers, physicists, chemists, biologists, biomedical researchers, industry professionals, governmental scientists, and others whose work is impacted by nanotechnology. It will be an indispensable resource in academic, government, and industry libraries worldwide. The fields impacted by nanoscience extend from materials science and engineering to biotechnology, biomedical engineering, medicine, electrical engineering, pharmaceutical science, computer technology, aerospace engineering, mechanical engineering, food science, and beyond.

Nanotechnology Applications to Telecommunications and Networking

Author : Daniel Minoli
Publisher : John Wiley & Sons
ISBN 13 : 0471736597
Total Pages : 509 pages
Book Rating : 4.4/5 (717 download)

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Book Synopsis Nanotechnology Applications to Telecommunications and Networking by : Daniel Minoli

Download or read book Nanotechnology Applications to Telecommunications and Networking written by Daniel Minoli and published by John Wiley & Sons. This book was released on 2005-11-07 with total page 509 pages. Available in PDF, EPUB and Kindle. Book excerpt: Be a part of the nanotechnology revolution in telecommunications This book provides a unique and thought-provoking perspective on how nanotechnology is poised to revolutionize the telecommunications, computing, and networking industries. The author discusses emerging technologies as well as technologies under development that will lay the foundation for such innovations as: * Nanomaterials with novel optical, electrical, and magnetic properties * Faster and smaller non-silicon-based chipsets, memory, and processors * New-science computers based on Quantum Computing * Advanced microscopy and manufacturing systems * Faster and smaller telecom switches, including optical switches * Higher-speed transmission phenomena based on plasmonics and other quantum-level phenomena * Nanoscale MEMS: micro-electro-mechanical systems The author of this cutting-edge publication has played a role in the development of actual nanotechnology-based communication systems. In this book, he examines a broad range of the science of nanotechnology and how this field will affect every facet of the telecommunications and computing industries, in both the near and far term, including: * Basic concepts of nanotechnology and its applications * Essential physics and chemistry underlying nanotechnology science * Nanotubes, nanomaterials, and nanomaterial processing * Promising applications in nanophotonics, including nanocrystals and nanocrystal fibers * Nanoelectronics, including metal nanoclusters, semiconducting nanoclusters, nanocrystals, nanowires, and quantum dots This book is written for telecommunications professionals, researchers, and students who need to discover and exploit emerging revenue-generating opportunities to develop the next generation of nanoscale telecommunications and network systems. Non-scientists will find the treatment completely accessible. A detailed glossary clarifies unfamiliar terms and concepts. Appendices are provided for readers who want to delve further into the hard-core science, including nanoinstrumentation and quantum computing. Nanotechnology is the next industrial revolution, and the telecommunications industry will be radically transformed by it in a few years. This is the publication that readers need to understand how that transformation will happen, the science behind it, and how they can be a part of it.

Foundations of Molecular Modeling and Simulation

Author : Randall Q Snurr
Publisher : Springer
ISBN 13 : 9811011281
Total Pages : 176 pages
Book Rating : 4.8/5 (11 download)

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Book Synopsis Foundations of Molecular Modeling and Simulation by : Randall Q Snurr

Download or read book Foundations of Molecular Modeling and Simulation written by Randall Q Snurr and published by Springer. This book was released on 2016-06-01 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct applications of molecular modeling techniques. The content will be useful to researchers and students alike.

Anti-Corrosive Nanomaterials

Author : Renhui Zhang
Publisher : CRC Press
ISBN 13 : 1000935507
Total Pages : 483 pages
Book Rating : 4.0/5 (9 download)

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Book Synopsis Anti-Corrosive Nanomaterials by : Renhui Zhang

Download or read book Anti-Corrosive Nanomaterials written by Renhui Zhang and published by CRC Press. This book was released on 2023-08-15 with total page 483 pages. Available in PDF, EPUB and Kindle. Book excerpt: Corrosion is a great challenge in many industries, especially in the automotive, aerospace, and oil and gas industries, with conservative estimations accounting for losses of around 2.2 trillion US dollars per year in the United States alone. Providing a comprehensive overview of the history and development of nanomaterials, this book discusses various practices for protection against corrosion. Key Features: Provides a comprehensive and updated review of major innovations in the field of nanomaterials in industrial, corrosion, and environmental science and engineering Encompasses design, characterization, mechanism, and application of nanomaterials from different strategies on the efficacy and major challenges associated with successful scaleup designing Essential reference for present and future research in nanomaterials Includes relevant aspects of organic and inorganic nanomaterials, hybrid nanomaterials, and nanocoatings in anticorrosion applications Coalescing a wide range of research on nanomaterials and anticorrosion practices, this book is of particular appeal to students, industry professionals, and academics.

Computational Drug Delivery

Author : Pooja A. Chawla
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3111208672
Total Pages : 448 pages
Book Rating : 4.1/5 (112 download)

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Book Synopsis Computational Drug Delivery by : Pooja A. Chawla

Download or read book Computational Drug Delivery written by Pooja A. Chawla and published by Walter de Gruyter GmbH & Co KG. This book was released on 2024-10-07 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book bridges the gap between pharmaceutics and molecular modelling at the micro, meso and macro scale. It covers Lipinski's rule of five, nanoparticulate drug delivery, computational prediction of drug solubility and ability to cross blood brain barrier, computer-based simulation of pharmacokinetic parameters, virtual screening of mucoadhesive polymers, QSPR modelling, designing of 2D nanomaterials and role of principal component analysis.

Therapeutic Use of Plant Secondary Metabolites

Author : Saheed Sabiu
Publisher : Bentham Science Publishers
ISBN 13 : 981505063X
Total Pages : 446 pages
Book Rating : 4.8/5 (15 download)

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Book Synopsis Therapeutic Use of Plant Secondary Metabolites by : Saheed Sabiu

Download or read book Therapeutic Use of Plant Secondary Metabolites written by Saheed Sabiu and published by Bentham Science Publishers. This book was released on 2022-09-15 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book is an evidence-based reference about biochemical mechanisms of action of plant secondary metabolites. It conveys an understanding about how plant-based therapies work, and explains their role in the treatment of diabetes, cancer, neurodegenerative disorders, and microbial infections. The 15 chapters in the book are written by eminent scholars, lecturers, and experts in indigenous knowledge systems (IKS), industrial and medicinal plants, phytotherapeutics, and phytoinformatics. Reports on health benefits of specific phytochemicals are also highlighted. In addition to basic concepts in medicinal chemistry and ethnopharmacology, the book covers the role of modern computer techniques in developing new pharmaceuticals from plant sources. Therapeutic Uses of Plant Secondary Metabolites is a timely and valuable reference for both undergraduate and postgraduate students in medicinal chemistry, as well as researchers and professionals in IKS, phytomedicine, ethnopharmacology, phytopharmacology, plant biotechnology, drug discovery and development, and phytotherapeutics.