Exploration on Quantum Chemical Potential Energy Surfaces
Title | Exploration on Quantum Chemical Potential Energy Surfaces PDF eBook |
Author | Koichi Ohno |
Publisher | Royal Society of Chemistry |
Pages | 273 |
Release | 2022-12-12 |
Genre | Science |
ISBN | 1839164905 |
Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.
Quantum Chemical Exploration of Potential Energy Surfaces
Title | Quantum Chemical Exploration of Potential Energy Surfaces PDF eBook |
Author | Christoph Herok |
Publisher | |
Pages | 0 |
Release | 2024 |
Genre | |
ISBN |
Quantum Chemical Potential Energy Surfaces for Small Hydrocarbon Molecules
Title | Quantum Chemical Potential Energy Surfaces for Small Hydrocarbon Molecules PDF eBook |
Author | Jukka-Pekka Jalkanen |
Publisher | |
Pages | 41 |
Release | 2003 |
Genre | |
ISBN | 9789524583503 |
Quantum Chemical Studies of Molecular Potential Energy Surfaces
Title | Quantum Chemical Studies of Molecular Potential Energy Surfaces PDF eBook |
Author | Warwick A. Shapley |
Publisher | |
Pages | 392 |
Release | 1998 |
Genre | Nitric oxide |
ISBN |
Quantum-mechanical Study of Potential Energy Surfaces in Different Environments
Title | Quantum-mechanical Study of Potential Energy Surfaces in Different Environments PDF eBook |
Author | Uko Maran |
Publisher | |
Pages | 158 |
Release | 1997 |
Genre | Potential energy surfaces |
ISBN |
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map
Title | Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map PDF eBook |
Author | Takuro Tsutsumi |
Publisher | Springer Nature |
Pages | 123 |
Release | 2023-12-05 |
Genre | Science |
ISBN | 981997321X |
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
Title | New Horizons in Computational Chemistry Software PDF eBook |
Author | Michael Filatov |
Publisher | Springer Nature |
Pages | 316 |
Release | 2022-07-30 |
Genre | Science |
ISBN | 3031076583 |
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.