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Quantum chemistry forms the basis of molecular modelling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This up-to-date and comprehensive text provides an accessible introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations. Written in a straightforward and accessible manner, Computational Quantum Chemistry provides a current account of a subject that has expanded enormously over the past decade.

Quantum chemistry --- Data processing.

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Quantum chemistry --- fysicochemie --- Congresses. --- Chemistry --- Physical Sciences & Mathematics --- Physical & Theoretical Chemistry --- Congresses --- Quantum chemistry - Congresses.

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Quantum chemistry --- Chemical structure --- fysicochemie --- Molecular structure. --- Molecular spectroscopy. --- Structure moléculaire --- Spectroscopie moléculaire --- Molecular structure --- Molecular spectroscopy --- 548.12 --- 543.4 --- 539.19 --- #WSCH:AAS2 --- Structure, Molecular --- Structural bioinformatics --- Spectroscopy, Molecular --- Spectrum analysis --- Molecular spectra --- Theory of symmetry. Theory of original forms in general --- Optical methods of analysis --- Physics of single molecules --- 539.19 Physics of single molecules --- 543.4 Optical methods of analysis --- 548.12 Theory of symmetry. Theory of original forms in general --- Structure moléculaire --- Spectroscopie moléculaire

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This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details.

Molecular orbitals --- Biomolecules. --- Peptides. --- Amino acids. --- Antineoplastic agents. --- Anticancer agents --- Antineoplastic drugs --- Antineoplastics --- Antitumor agents --- Antitumor drugs --- Cytotoxic drugs --- Inhibitors, Neoplasm --- Neoplasm inhibitors --- Drugs --- Cancer --- Amino compounds --- Organic acids --- Peptides --- Organic compounds --- Amino acids --- Biological molecules --- Molecules --- Molecular biology --- Orbitals, Molecular --- Chemical bonds --- Electrons --- Overlap integral --- Quantum chemistry --- Valence (Theoretical chemistry) --- Wave mechanics --- Computer programs. --- Chemotherapy --- Molecular orbitals. --- Orbites moléculaires --- Biomolécules --- Acides aminés --- Anticancéreux