| book details |

Quantum Chemical and Molecular Dynamics Simulations for Beginners

By (author) Tamal Banerjee, By (author) Dhirendra Kumar Mishra, By (author) Nikhil Kumar, By (author) Nabendu Paul, By (author) Nipu Kumar Das

This book is currently unavailable. Enquire to check if we can source a used copy

| enquire |

| book description |

This book provides an in-depth exploration of the dynamic field of computational chemistry. Spanning seven meticulously crafted chapters, it begins by laying a solid foundation in quantum chemistry and electronic structure theory, introducing essential tools and software that underpin computational chemistry calculations. The journey continues with a comprehensive examination of transition state analysis for interpreting reaction mechanisms, followed by an insightful discussion on modern solvation studies using QM/MM techniques and the practical implementation of hybrid models. The book concludes with an engaging dive into molecular dynamics simulations, enriched by real-world case studies utilizing NAMD and VMD to illustrate the complex behavior of molecular systems. Key features Focusses on quantum chemical calculations performed for beginners Reviews use of Atomistic Molecular dynamic simulations for systems Presents detailed analysis of calculations and result analysis on real systems Includes usage of widely accepted software packages such as Gaussian and NAMD Explores basic parameters associated in designing a chemical system This book is aimed at researchers, senior undergraduate students in chemical engineering, chemistry, and materials sciences.

| product details |

| other options |

| back |

| your trolley |

To view the items in your trolley please sign in.

| sign in |

| specials |

Survive the AI Apocalypse: A guide for solutionists

Bronwyn Williams
Paperback / softback
232 pages
was: R 340.95
now: R 306.95
Stock is usually dispatched in 6-12 days from date of order

Look around you is anything real or normal any more? News, images and videos created by AI are everywhere.

| more |

| add to trolley |

The Coming Wave: AI, Power and Our Future

Mustafa Suleyman
Paperback / softback
352 pages
was: R 295.95
now: R 265.95
Stock is usually dispatched in 6-12 days from date of order

| more |

| add to trolley |

The Colonialist: The Vision of Cecil Rhodes

William Kelleher Storey
Paperback / softback
528 pages
was: R 425.95
now: R 382.95
Usually dispatched in 6-12 days

This first comprehensive biography of Cecil Rhodes in a generation illuminates Rhodesâ€™s vision for the expansion of imperialism in southern Africa, connecting politics and industry to internal development, and examines how this fueled a lasting, white-dominated colonial society.

| more |

| add to trolley |

The Memory Collectors: A Novel

Dete Meserve
Paperback / softback
320 pages

Enquiries only

| more |

| enquire |