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  • Quantum Chemical and Molecular Dynamics Simulations for Beginners

    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 ... Leer más

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  • Deep Eutectic Solvents in Liquid-Liquid Extraction

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    Deep eutectic solvents (DESs) are a new class of green solvents that open a whole new world of opportunities for separation challenges. This book comprehensively provides a detailed discussion of their application as an extractive solvent in separation processes, adopting molecular dynamics (MD) simulations for atomistic insight into the solute transfer across bi-phasic systems. Furthermore, it ... Leer más

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  • Quantum Computing for Computer Architects

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    Quantum computers can (in theory) solve certain problems far faster than a classical computer running any known classical algorithm. While existing technologies for building quantum computers are in their infancy, it is not too early to consider their scalability and reliability in the context of the design of large-scale quantum computers. To architect such systems, one must understand what it ... Leer más

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  • Quantum ESPRESSO Course for Solid-State Physics

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  • Organic Chemistry

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  • Understanding Voltammetry: Simulation Of Electrode Processes

    This is the first textbook in the field of electrochemistry that will teach experimental electrochemists how to carry out simulation of electrode processes. Processes at both macro- and micro-electrodes are examined and the simulation of both diffusion-only and diffusion-convection processes are addressed. The simulation of processes with coupled homogeneous kinetics and at microelectrode arrays ... Leer más

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  • Pericyclic Reactions

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  • Quantum Chemistry and Computing for the Curious

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  • Intermolecular and Surface Forces

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    The fragment molecular orbital (FMO) method is a fast linear-scaling quantum-mechanical method employed by chemists and physicists all over the world. It provides a wealth of properties of fragments from quantum-chemical calculations, a bottomless treasure pit for data mining and machine learning. However, there is no user-friendly description of its usage in the widely employed quantum-chemical ... Leer más

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  • McGraw-Hill Education 500 Review Questions for the MCAT: Organic Chemistry and Biochemistry

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