{"product_id":"quantum-chemical-and-molecular-dynamics-simulations-for-beginners","title":"Quantum Chemical and Molecular Dynamics Simulations for Beginners","description":"\u003cp\u003eThis 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. This 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.\u003c\/p\u003e\u003cp\u003eKey features:\u003c\/p\u003e\u003cul\u003e\n\u003cli\u003e\n\u003cp\u003e \u003c\/p\u003e \u003c\/li\u003e\n\u003cli\u003eFocuses on quantum chemical calculations designed for beginners \u003c\/li\u003e\n\u003cli\u003eReviews the use of atomistic molecular dynamics simulations for various systems \u003c\/li\u003e\n\u003cli\u003ePresents detailed analysis of calculations and result analysis on real systems \u003c\/li\u003e\n\u003cli\u003eIncludes usage of widely accepted software packages such as Gaussian and NAMD \u003c\/li\u003e\n\u003cli\u003eExplores basic parameters associated with designing a chemical system \u003c\/li\u003e\n\u003c\/ul\u003e\u003cp\u003eThis book is aimed at researchers and senior undergraduate students in chemical engineering, chemistry, and materials science.\u003c\/p\u003e","brand":"Taylor \u0026 Francis Ltd","offers":[{"title":"Default Title","offer_id":56244239728984,"sku":"9781032619286","price":109.99,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0278\/1295\/4195\/files\/9781032619286_f45288fb-48f8-40ed-adb5-234cc183048e.jpg?v=1770534939","url":"https:\/\/agendabookshop.com\/products\/quantum-chemical-and-molecular-dynamics-simulations-for-beginners","provider":"Agenda Bookshop","version":"1.0","type":"link"}