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Computational Modelling Of Nanoparticles

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Computational Modelling of Nanoparticles

Computational Modelling of Nanoparticles Book
Author : Stefan T. Bromley,Scott M. Woodley
Publisher : Elsevier
Release : 2018-09-12
ISBN : 0081022751
Language : En, Es, Fr & De

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Book Description :

Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Computational Modelling of Nanomaterials

Computational Modelling of Nanomaterials Book
Author : Panagiotis Grammatikopoulos
Publisher : Elsevier
Release : 2020-10-01
ISBN : 0128214988
Language : En, Es, Fr & De

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Book Description :

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

Composites with Micro and Nano Structure

Composites with Micro  and Nano Structure Book
Author : Vladimír Kompiš
Publisher : Springer Science & Business Media
Release : 2010-02-18
ISBN : 1402069758
Language : En, Es, Fr & De

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Book Description :

This book presents new results in the knowledge and simulations for composite nano-materials. It includes selected, extended papers presented in the thematic ECCOMAS conference on Composites with Micro- and Nano-Structure (CMNS) – Computational Modelling and Experiments. It contains atomistic and continuum numerical methods and experimental validation for composite materials reinforced with particles or fibres, porous materials, homogenization and other important topics.

Computational Modeling of Inorganic Nanomaterials

Computational Modeling of Inorganic Nanomaterials Book
Author : Stefan T. Bromley,Martijn A. Zwijnenburg
Publisher : CRC Press
Release : 2016-04-06
ISBN : 1466576448
Language : En, Es, Fr & De

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Book Description :

Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems. Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry. Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development.

Computational Modeling of the Structure and Catalytic Behavior of Graphene supported Pt and PtRu Nanoparticles

Computational Modeling of the Structure and Catalytic Behavior of Graphene supported Pt and PtRu Nanoparticles Book
Author : Raymond Gasper
Publisher :
Release : 2018
ISBN :
Language : En, Es, Fr & De

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Book Description :

Computer modeling has the potential to revolutionize the search for new catalysts for specific applications primarily via high-throughput methodologies that allow researchers to scan through thousands or millions of potential catalysts in search of an optimal candidate. To date, the bulk of the literature on computational studies of heterogeneous catalysis has focused on idealized systems with near-perfect crystalline surfaces that are representative of macroscopic catalysts. Advancing the frontier to nanoscale catalysis, in particular, heterogeneous catalysis on nanoclusters, requires consideration of low-symmetry nanoparticles with realistic structures including the attendant complexity arising from under-coordination of catalyst atoms and dynamic fluxionality of clusters. In this thesis, we focus on understanding structure - property - function relationships of Platinum and Platinum-Ruthenium alloy nanoclusters on defective graphene supports, which are highly effective catalysts for methanol fuel cells. In particular, we focus on understanding the interplay between support defects and the electronic structure of supported nanoclusters, and the consequent impact on the thermodynamics and kinetics of the methanol decomposition reaction (MDR), a reaction of interest for renewable energy technologies such as direct-methanol fuel cells. Using density functional theory (DFT) modeling, we first investigate the adsorption and reaction thermodynamics of MDR intermediates on defective graphene-supported Pt13 nanoclusters with realistic, low-symmetry morphologies. We find that the support-induced shifts in catalyst electronic structure correlate well with an overall change in adsorption behavior of MDR intermediates. The reaction thermodynamics are modified by the support interaction to more favorable reaction free energies, suggesting greater catalytic activity. We also show that adsorption energy predictors established for traditional heterogeneous catalysis studies of MDR on macroscopic crystalline facets are equally valid on catalyst nanoclusters (supported or otherwise) with irregular, low-symmetry surface morphologies. To understand the kinetics of MDR on graphene-supported Pt13 clusters, we implement and apply a microkinetic model within a batch reactor setup. The microkinetic model predicts high activity for the MDR over nanoparticles that interact strongly with support defects, in comparison to larger nanoparticles that are only weakly influenced by the support which exhibit much lower activity; these results agree with fuel-cell level experimental results. We also find that the support effect induces changes in the most favorable reaction pathway, and in the populations of dominant surface species under realistic reaction conditions. Our studies provide molecular-level insights into experimental observations of enhanced catalytic activity of graphene-supported Pt nanoclusters for MDR and suggest promising avenues for further tuning of catalytic activity through computer-aided-engineering of catalyst-support interactions. An associated problem with modeling supported nanoclusters involves being able to generate, at the outset, realistic structures of nanoparticles. Using an empirical-potential-based genetic algorithm (developed by my colleague Dr. Hongbo Shi) and DFT modeling, we identify low-energy structures of Pt nanoparticles over the range of 10-100 atoms. We then show that there exists a size window (40-70 atoms) over which Pt nanoclusters bind CO weakly, the binding energies being comparable to those on Pt(111) or Pt(100) facets. The size-dependent adsorption energy trends are, however, distinctly non-monotonic and are not readily captured using traditional descriptors such as d-band energies or (generalized) coordination numbers of the Pt binding sites. Instead, by applying machine-learning algorithms (collaborative work with Dr. Hongbo Shi), we show that multiple descriptors, broadly categorized as structural and electronic descriptors, are essential for qualitatively capturing the CO adsorption trends. Our approach allows for building quantitatively predictive models of site-specific adsorbate binding on realistic, low-symmetry nanostructures, which is an important step in modeling reaction networks as well as for rational catalyst design in general. We also extend the Pt-C empirical potential to the Pt-Ru-C system that will allow for future studies of supported Pt-Ru nanoclusters that are among the best known catalysts for MDR. Developing the Pt-Ru-C empirical potential was based on previously established potentials for the Pt-C and Ru-C system. Achieving an accurate Pt-Ru-C potential required careful benchmarking against experimental and DFT data, resulting in targeted adjustment of the Pt-Ru and Ru-C bond parameters.

Metallic Nanoparticles

Metallic Nanoparticles Book
Author : N.A
Publisher : Elsevier
Release : 2008-11-21
ISBN : 9780080559698
Language : En, Es, Fr & De

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Book Description :

Metallic nanoparticles display fascinating properties that are quite different from those of individual atoms, surfaces or bulk rmaterials. They are a focus of interest for fundamental science and, because of their huge potential in nanotechnology, they are the subject of intense research effort in a range of disciplines. Applications, or potential applications, are diverse and interdisciplinary. They include, for example, use in biochemistry, in catalysis and as chemical and biological sensors, as systems for nanoelectronics and nanostructured magnetism (e.g. data storage devices), where the drive for further miniaturization provides tremendous technological challenges and, in medicine, there is interest in their potential as agents for drug delivery. The book describes the structure of metallic nanoparticles, the experimental and theoretical techniques by which this is determined, and the models employed to facilitate understanding. The various methods for the production of nanoparticles are outlined. It surveys the properties of clusters and the methods of characterisation, such as photoionization, optical spectroscopy, chemical reactivity and magnetic behaviour, and discusses element-specific information that can be extracted by synchrotron-based techniques such as EXAFS, XMCD and XMLD. The properties of clusters can vary depending on whether they are free, deposited on a surface or embedded in a matrix of another material; these issues are explored. Clusters on a surface can be formed by the diffusion and aggregation of atoms; ways of modelling these processes are described. Finally we look at nanotechnology and examine the science behind the potential of metallic nanoparticles in chemical synthesis, catalysis, the magnetic separation of biomolecules, the detection of DNA, the controlled release of molecules and their relevance to data storage. The book addresses a wide audience. There was a huge development of the subject beginning in the mid-1980s where researchers began to study the properties of free nanoparticle and models were developed to describe the observations. The newcomer is introduced to the established models and techniques of the field without the need to refer to other sources to make the material accessible. It then takes the reader through to the latest research and provides a comprehensive list of references for those who wish to pursue particular aspects in more detail. It will also be an invaluable handbook for the expert in a particular aspect of nanoscale research who wishes to acquire knowledge of other areas. The authors are specialists in different aspects of the subject with expertise in physics and chemistry, experimental techniques and computational modelling, and in interdisciplinary research. They have collaborated in research. They have also collaborated in writing this book, with the aim from the outset of making it is a coherent whole rather than a series of independent loosely connected articles. * Appeals to a wide audience * Provides an introduction to established models and techniques in the field * Comprehensive list of references

Multiscale Simulation Methods for Nanomaterials

Multiscale Simulation Methods for Nanomaterials Book
Author : Richard B. Ross,Sanat Mohanty
Publisher : John Wiley & Sons
Release : 2008-02-04
ISBN : 9780470191668
Language : En, Es, Fr & De

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Book Description :

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.

Computational Finite Element Methods in Nanotechnology

Computational Finite Element Methods in Nanotechnology Book
Author : Sarhan M. Musa
Publisher : CRC Press
Release : 2012-10-19
ISBN : 1439893268
Language : En, Es, Fr & De

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Book Description :

Computational Finite Element Methods in Nanotechnology demonstrates the capabilities of finite element methods in nanotechnology for a range of fields. Bringing together contributions from researchers around the world, it covers key concepts as well as cutting-edge research and applications to inspire new developments and future interdisciplinary research. In particular, it emphasizes the importance of finite element methods (FEMs) for computational tools in the development of efficient nanoscale systems. The book explores a variety of topics, including: A novel FE-based thermo-electrical-mechanical-coupled model to study mechanical stress, temperature, and electric fields in nano- and microelectronics The integration of distributed element, lumped element, and system-level methods for the design, modeling, and simulation of nano- and micro-electromechanical systems (N/MEMS) Challenges in the simulation of nanorobotic systems and macro-dimensions The simulation of structures and processes such as dislocations, growth of epitaxial films, and precipitation Modeling of self-positioning nanostructures, nanocomposites, and carbon nanotubes and their composites Progress in using FEM to analyze the electric field formed in needleless electrospinning How molecular dynamic (MD) simulations can be integrated into the FEM Applications of finite element analysis in nanomaterials and systems used in medicine, dentistry, biotechnology, and other areas The book includes numerous examples and case studies, as well as recent applications of microscale and nanoscale modeling systems with FEMs using COMSOL Multiphysics® and MATLAB®. A one-stop reference for professionals, researchers, and students, this is also an accessible introduction to computational FEMs in nanotechnology for those new to the field.

Computational Approaches in Biomedical Nano Engineering

Computational Approaches in Biomedical Nano Engineering Book
Author : Ayesha Sohail,Zhiwu Li
Publisher : John Wiley & Sons
Release : 2019-01-14
ISBN : 3527344713
Language : En, Es, Fr & De

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Book Description :

This book comprehensively and systematically treats modern understanding of the Nano-Bio-Technology and its therapeutic applications. The contents range from the nanomedicine, imaging, targeted therapeutic applications, experimental results along with modelling approaches. It will provide the readers with fundamentals on computational and modelling aspects of advanced nano-materials and nano-technology specifically in the field of biomedicine, and also provide the readers with inspirations for new development of diagnostic imaging and targeted therapeutic applications.

Modelling the Toxicity of Nanoparticles

Modelling the Toxicity of Nanoparticles Book
Author : Lang Tran,Miguel A. Bañares,Robert Rallo
Publisher : Springer
Release : 2017-02-06
ISBN : 3319477544
Language : En, Es, Fr & De

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Book Description :

In today’s nanotechnology and pharmaceutical research, alternative toxicology testing methods are crucial for ethically and commercially sound practice. This book provides practical guidelines on how to develop and validate quantitative nanostructure-toxicity relationship (QNTR) models, which are ideal for rapidly exploring the effects of a large number of variables in complex scenarios. Through contributions by academic, industrial, and governmental experts, Modelling the Toxicity of Nanoparticles delivers clear instruction on these methods and their integration and use in risk assessment. Specific topics include the physico-chemical characteristics of engineered nanoparticles, nanoparticle interactions, in vivo nanoparticle processing, and more. A much-needed practical guide, Modelling the Toxicity of Nanoparticles is a key text for researchers as well as government and industry regulators.

Computational Multiscale Modeling of Multiphase Nanosystems

Computational Multiscale Modeling of Multiphase Nanosystems Book
Author : Alexander V. Vakhrushev
Publisher : CRC Press
Release : 2017-10-10
ISBN : 1351800264
Language : En, Es, Fr & De

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Book Description :

Computational Multiscale Modeling of Multiphase Nanosystems: Theory and Applications presents a systematic description of the theory of multiscale modeling of nanotechnology applications in various fields of science and technology. The problems of computing nanoscale systems at different structural scales are defined, and algorithms are given for their numerical solutions by the quantum/continuum mechanics, molecular dynamics, and mesodynamics methods. Emphasis is given to the processes of the formation, movement, and interaction of nanoparticles; the formation of nanocomposites; and the processes accompanying the application of nanocomposites. The book concentrates on different types of nanosystems: solid, liquid, gaseous, and multi-phase, consisting of various elements interacting with each other, and with other elements of the nanosystem and with the environment. The book includes a large number of examples of numerical modeling of nanosystems. The valuable information presented here will be useful to engineers, researchers, and postgraduate students engaged in the design and research in the field of nanotechnology.

III European Conference on Computational Mechanics

III European Conference on Computational Mechanics Book
Author : C. A. Mota Soares,J.A.C. Martins,H.C. Rodrigues,Jorge A.C. Ambrosio,C.A.B. Pina,C.M. Mota Soares,E.B.R. Pereira,J. Folgado
Publisher : Springer Science & Business Media
Release : 2008-06-05
ISBN : 1402053703
Language : En, Es, Fr & De

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Book Description :

III European Conference on Computational Mechanics: Solids, Structures and Coupled Problem in Engineering Computational Mechanics in Solid, Structures and Coupled Problems in Engineering is today a mature science with applications to major industrial projects. This book contains the edited version of the Abstracts of Plenary and Keynote Lectures and Papers, and a companion CD-ROM with the full-length papers, presented at the III European Conference on Computational Mechanics: Solids, Structures and Coupled Problems in Engineering (ECCM-2006), held in the National Laboratory of Civil Engineering, Lisbon, Portugal 5th - 8th June 2006. The book reflects the state-of-art of Computation Mechanics in Solids, Structures and Coupled Problems in Engineering and it includes contributions by the world most active researchers in this field.

Nanoengineering Materials for Biomedical Uses

Nanoengineering Materials for Biomedical Uses Book
Author : Emilio I. Alarcon,Manuel Ahumada
Publisher : Springer Nature
Release : 2019-11-02
ISBN : 3030312615
Language : En, Es, Fr & De

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Book Description :

This book fills the gap between fundamental and applied research in the use of nanomaterials in biomedical applications, covering the most relevant areas, such as the fundamental concepts of the preparation of nanostructures and regulatory requirements for their safe use in biomedical devices. It also critically discusses what has been achieved in the field, and what needs to be urgently addressed and reviews the state-of-the-art medical uses of nanomaterials for treating damaged organs and tissues. Combining the expertise of clinical researchers working in the field of tissue engineering and novel materials, the book explores the main topics regarding the characterization of materials, specific organ-oriented biomaterials and their applications, as well as regulations and safety. Further, it also examines recent advances, difficulties, and clinical requirements in terms of human bone, cornea, heart, skin and the nervous system, allowing readers to gain a clear and comprehensive understanding of current nanomaterial use in biomedical applications and devices, together with the challenges and future trends. This book is a valuable tool for multidisciplinary scientists and experts interested in fundamental concepts and synthetic routes for preparing nanomaterials. It is also of interest to students and researchers involved in cross-disciplinary research in nanomaterials for clinical applications and offers practical insights for clinicians as well as engineers and materials scientists working in nanoengineering.

Fluid Dynamics Computational Modeling and Applications

Fluid Dynamics  Computational Modeling and Applications Book
Author : L. Hector Juarez
Publisher : BoD – Books on Demand
Release : 2012-02-24
ISBN : 9535100521
Language : En, Es, Fr & De

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Book Description :

The content of this book covers several up-to-date topics in fluid dynamics, computational modeling and its applications, and it is intended to serve as a general reference for scientists, engineers, and graduate students. The book is comprised of 30 chapters divided into 5 parts, which include: winds, building and risk prevention; multiphase flow, structures and gases; heat transfer, combustion and energy; medical and biomechanical applications; and other important themes. This book also provides a comprehensive overview of computational fluid dynamics and applications, without excluding experimental and theoretical aspects.

Radiative Decay Engineering

Radiative Decay Engineering Book
Author : Chris D. Geddes,Joseph R. Lakowicz
Publisher : Springer Science & Business Media
Release : 2007-12-11
ISBN : 9780387276175
Language : En, Es, Fr & De

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Book Description :

During recent years our enthusiasm for this field has continually increased. This book presents expert contributions describing the fundamental principles for the widespread use of radiative decay engineering in the biological sciences and nanotechnology.

Multiscale Modelling of Organic and Hybrid Photovoltaics

Multiscale Modelling of Organic and Hybrid Photovoltaics Book
Author : David Beljonne,Jerome Cornil
Publisher : Springer
Release : 2014-08-12
ISBN : 3662438747
Language : En, Es, Fr & De

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Book Description :

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Computational Studies of Transition Metal Nanoalloys

Computational Studies of Transition Metal Nanoalloys Book
Author : Lauro Oliver Paz Borbón
Publisher : Springer Science & Business Media
Release : 2011-04-29
ISBN : 9783642180125
Language : En, Es, Fr & De

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Book Description :

The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.

Trends in Computational Nanomechanics

Trends in Computational Nanomechanics Book
Author : Traian Dumitrica
Publisher : Springer Science & Business Media
Release : 2010-03-14
ISBN : 9781402097850
Language : En, Es, Fr & De

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Book Description :

Trends in Computational Nanomechanics reviews recent advances in analytical and computational modeling frameworks to describe the mechanics of materials on scales ranging from the atomistic, through the microstructure or transitional, and up to the continuum. The book presents new approaches in the theory of nanosystems, recent developments in theoretical and computational methods for studying problems in which multiple length and/or time scales must be simultaneously resolved, as well as example applications in nanomechanics. This title will be a useful tool of reference for professionals, graduates and undergraduates interested in Computational Chemistry and Physics, Materials Science, Nanotechnology.