03605nam a22003734u 450000100220000000300060002200500170002800700150004500800410006002000300010102400310013104100080016210000280017024500980019825000060029626000160030226400160031830000120033433600260034633700260037233800360039834700210043434700080045552020140046365000560247765000290253365000480256265302600261077600360287085600640290685601020297085601420307299900170321410.1002/9783527843435Wiley20251030120307.0cr nn 008mam|a240517t2024||||xxu    fs|   |0|| 0|eng||  a9783527843435qelectronic7 a10.1002/97835278434352doi  aeng1 aLiu, Shubin4aut99151910aExploring Chemical Concepts Through Theory and Computationh[electronic resource]cShubin Liu  a1  bWileyc2024 1bWileyc2024  a592pp.;  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext file2rdaft  bPDF  aDeep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole. 4aComputational Chemistry & Molecular Modeling991520 4aQuantum Chemistry964531 4aMathematical & Computational Physics99133600achemistry theory; chemistry concepts; chemistry frameworks; chemical bonding; partial charges; atoms; molecules; oxidation states; aromaticity; antiaromaticity; acidity; basicity; HSAB; electrophilicity; nucleophilicity; charge transport; machine learning08iPrinted edition:z978352735248740uhttps://doi.org/10.1002/9783527843435aWiley Online Library40uhttps://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527843435aWiley Online Library423Cover Imageuhttps://onlinelibrary.wiley.com/cms/asset/53f3b227-71f6-4a65-b951-cb0f598fa5a7/9783527843435.cover.gifaWiley Online Library  c66984d66984