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Quantum chemistry --- Molecular structure --- Chromatographic analysis --- Computer simulation --- Chromatographic analysis. --- Computer simulation. --- Quantum chemistry - Computer simulation --- Molecular structure - Computer simulation

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Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained

Materials science --- Chemistry --- Computer simulation. --- Material science --- Physical sciences --- Mathematical models. --- Materials science - Computer simulation. --- Chemistry - Computer simulation.

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Computer. Automation --- Pharmacosynthesis. Pharmacochemistry --- Drugs --- Pharmaceutical chemistry --- Computer-aided design --- Structure-activity relationships --- Computer simulation --- Congresses --- Design --- Drugs - Structure-activity relationships - Computer simulation - Congresses --- Drugs - Design - Computer simulation - Congresses --- Pharmaceutical chemistry - Computer simulation - Congresses --- Computer-aided design - Congresses

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Chemical equilibrium --- Chemical reactions --- Soil chemistry --- Soil physical chemistry --- Environmental Sciences and Forestry. Soil Science --- Computer simulation --- Congresses. --- Mathematical models --- Soil Chemistry. --- -Soil physical chemistry --- -631.41 --- Equilibrium, Chemical --- Agricultural chemistry --- Physical chemistry, Soil --- Chemical and physicochemical soil properties --- 631.41 Chemical and physicochemical soil properties --- 631.41 --- Chemistry, Physical and theoretical --- Geochemistry --- Reactions, Chemical --- Chemical processes --- Phase rule and equilibrium --- Computer simulation&delete& --- Congresses --- Mathematical models&delete& --- Conferences - Meetings --- Soil physical chemistry - Computer simulation - Congresses. --- Soil chemistry - Computer simulation - Congresses. --- Chemical equilibrium - Computer simulation - Congresses. --- Chemical reactions - Computer simulation - Congresses. --- Soil physical chemistry - Mathematical models - Congresses. --- Soil chemistry - Mathematical models - Congresses. --- Chemical equilibrium - Mathematical models - Congresses. --- Chemical reactions - Mathematical models - Congresses.

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Computer. Automation --- Chemistry --- Mathematics --- Chimie --- Computer programs --- Programmes d'ordinateur --- Computer simulation --- 530.145 --- 519.6:54 --- 681.3:54 --- Quantum theory --- Computational mathematics. Numerical analysis. Computer programming-:-Chemistry. Mineralogical sciences --- Computerwetenschap-:-Chemistry. Mineralogical sciences --- 519.6:54 Computational mathematics. Numerical analysis. Computer programming-:-Chemistry. Mineralogical sciences --- 530.145 Quantum theory --- Chemistry - Computer simulation --- Chemistry - Mathematics