Computational Chemistry

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Focusing on the advancements in computational chemistry, this updated textbook incorporates recent developments in theory and practice, including a significant emphasis on density functional theory (DFT) and the role of artificial intelligence. It retains essential features from prior editions, offering an introductory exploration of mathematical concepts related to ab initio and DFT methods. Each chapter includes varying difficulty drill questions with answers, making it suitable for upper-year undergraduates, graduate students, and researchers in academia and industry.