Exploration on Quantum Chemical Potential Energy Surfaces
Exploration on Quantum Chemical Potential Energy Surfaces

Author: Koichi Ohno

Publisher: Royal Society of Chemistry

Published: 2022-12-12

Total Pages: 273

ISBN-13: 1839164905

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Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.

Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map

Author: Takuro Tsutsumi

Publisher: Springer Nature

Published: 2023-12-05

Total Pages: 123

ISBN-13: 981997321X

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This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.

New Horizons in Computational Chemistry Software
New Horizons in Computational Chemistry Software

Author: Michael Filatov

Publisher: Springer Nature

Published: 2022-07-30

Total Pages: 316

ISBN-13: 3031076583

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This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.

Exploring Chemical Concepts Through Theory and Computation
Exploring Chemical Concepts Through Theory and Computation

Author: Shubin Liu

Publisher: John Wiley & Sons

Published: 2024-10-21

Total Pages: 594

ISBN-13: 3527352481

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Deep, theoretical resource on the essence of chemistry, explaining the sixteen most important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, and as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole.

Advances in Bioinformatics and Computational Biology
Advances in Bioinformatics and Computational Biology

Author: João C. Setubal

Publisher: Springer Nature

Published: 2020-12-19

Total Pages: 284

ISBN-13: 3030657752

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This book constitutes the refereed proceedings of the Brazilian Symposium on Bioinformatics, BSB 2020, held in São Paulo, Brazil, in November 2020. Due to COVID-19 pandemic the conference was held virtually The 20 revised full papers and 5 short papers were carefully reviewed and selected from 45 submissions. The papers address a broad range of current topics in computational biology and bioinformatics.