{"title":"Computational \u0026 Molecular Modeling","description":"\u003cp\u003eComputational and molecular modeling examines how computers and mathematical techniques are used to simulate and predict the behavior of chemical systems at the molecular level. Unlike broader chemistry topics, this subject focuses on the application of algorithms, data analysis, and visualization to investigate molecular interactions, structures, and reactions. It is foundational for researchers, chemists, and students who seek to understand complex systems using digital models rather than only experimental methods.\u003c\/p\u003e\u003cp\u003eTo refine your inquiry in computational and molecular modeling, consider focusing on subfields such as quantum chemistry simulations, molecular dynamics, or the latest advances in cheminformatics. Comparing these areas can help clarify whether your interest lies more with theoretical frameworks, practical software applications, or real-world research case studies that advance computational approaches within chemistry.\u003c\/p\u003e","products":[{"product_id":"chemical-theory-beyond-born-oppenheimer-paradigm-9789814619646-new","title":"Chemical Theory Beyond the Born-Oppenheimer Paradigm","description":"\u003cp\u003e \u003c\/p\u003e\u003cp\u003eThis unique volume offers a clear perspective of the relevant methodology relating to the chemical theory of the next generation beyond the Born-Oppenheimer paradigm. It bridges the gap between cutting-edge technology of attosecond laser science and the theory of chemical reactivity. The essence of this book lies in the method of nonadiabatic electron wavepacket dynamic, which will set a new foundation for theoretical chemistry.\u003c\/p\u003e\u003cp\u003eIn light of the great progress of molecular electronic structure theory (quantum chemistry), the authors show a new direction towards nonadiabatic electron dynamics, in which quantum wavepackets have been theoretically and experimentally revealed to bifurcate into pieces due to the strong kinematic interactions between electrons and nuclei.\u003c\/p\u003e\u003cp\u003eThe applications range from nonadiabatic chemical reactions in photochemical dynamics to chemistry in densely quasi-degenerated electronic states that largely fluctuate through their mutual nonadiabatic couplings. The latter is termed as \"chemistry without the potential energy surfaces\" and thereby virtually no theoretical approach has been made yet.\u003c\/p\u003e\u003cp\u003eRestarting from such a novel foundation of theoretical chemistry, the authors cast new light even on the traditional chemical notions such as the Pauling resonance theory, proton transfer, singlet biradical reactions, and so on.\u003c\/p\u003e","brand":"WORLD SCIENTIFIC PUB CO INC","offers":[{"title":"New","offer_id":51543651123490,"sku":"9789814619646-new","price":169.57,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0893\/4755\/5618\/files\/9789814619646.jpg?v=1776388091"},{"product_id":"concepts-molecular-machines-9789813223707-new","title":"Concepts for Molecular Machines","description":"\u003cp\u003e \u003c\/p\u003e\u003cp\u003eActions of living beings at any stage of life are of general interest; molecular machines can be a replica of such activities. Stimuli guided movements and shape changes of molecules are one of the rapidly developing areas on which fundamental principles of molecular machine banks. Thus, the understanding of intriguing concepts of molecular machines is essential. Miniaturization, efficiency, stability and robustness in performing activities are some of the important points associated with molecular machines. Using molecular machines for practical purposes will further strengthen fundamentals of science and technology and also guide future market economy. Recent advent of techniques to handle materials at microscopic level has benefited the topic of molecular machines and is ready to be taken to a higher level as compared to other competing topics of science and technology. Molecular machines is a contemporary hot topic with future scope. The Nobel Prize in the year 2016 was shared by three scientists Prof. Ben Feringa, Prof. J Fraser Stoddart and Prof. Jean-Pierre Sauvage for their contribution to the topic. This book on molecular machines is aimed to cater to the need of graduate students and researchers by providing the fundamental aspects on molecular machines.\u003c\/p\u003e","brand":"WORLD SCIENTIFIC PUB CO INC","offers":[{"title":"New","offer_id":51543920673058,"sku":"9789813223707-new","price":71.87,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0893\/4755\/5618\/files\/9789813223707.jpg?v=1776394635"},{"product_id":"thereotical-computational-aspects-magnetic-organic-9781908977212-new","title":"Thereotical and Computational Aspects of Magnetic Organic ..","description":"Organic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. 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Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances.The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.","brand":"IMPERIAL COLLEGE PR","offers":[{"title":"New","offer_id":51545549406498,"sku":"9781908977212-new","price":131.12,"currency_code":"USD","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0893\/4755\/5618\/files\/9781908977212.jpg?v=1776423322"}],"url":"https:\/\/www.albakireads.com\/collections\/science-chemistry-computational-molecular-modeling.oembed","provider":"AlbakiReads","version":"1.0","type":"link"}