Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics /
Lewars, Errol.
Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars. - 2nd ed. - Dordrecht [Netherlands] ; London ; New York : Springer, c2011. - xvi, 664 p. : ill. (some col.) ; 24 cm.
Includes bibliographical references and index.
An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.
9789048138609 (acid-free paper) 9048138604 (acid-free paper) 9789048138616 (softcover : acid-free paper) 9048138612 (softcover : acid-free paper)
Chemistry, Physical and theoretical--Mathematics.
Chemistry, Physical and theoretical--Mathematics--Problems, exercises, etc.
Chemistry, Physical and theoretical--Computer simulation.
Chemistry--Data processing.
Quantum chemistry--Computer simulation.
Molecular structure--Computer simulation.
Computational chemistry.
Datenverarbeitung.
Dichtefunktionalformalismus.
Quantenchemie.
Quantenmechanik.
Theoretische Chemie.
Computational chemistry.
Datenverarbeitung.
Dichtefunktionalformalismus.
Quantenchemie.
Quantenmechanik.
Theoretische Chemie.
542.85
Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars. - 2nd ed. - Dordrecht [Netherlands] ; London ; New York : Springer, c2011. - xvi, 664 p. : ill. (some col.) ; 24 cm.
Includes bibliographical references and index.
An outline of what computational chemistry is all about -- The concept of the potential energy surface -- Molecular mechanics -- Introduction to quantum mechanics in computational chemistry -- Ab initio calculations -- Semiempirical calculations -- Density functional calculations -- Some "special" topics: solvation, singlet diradicals, a note on heavy atoms and transition metals -- Selected literature highlights, books, websites, software and hardware.
9789048138609 (acid-free paper) 9048138604 (acid-free paper) 9789048138616 (softcover : acid-free paper) 9048138612 (softcover : acid-free paper)
Chemistry, Physical and theoretical--Mathematics.
Chemistry, Physical and theoretical--Mathematics--Problems, exercises, etc.
Chemistry, Physical and theoretical--Computer simulation.
Chemistry--Data processing.
Quantum chemistry--Computer simulation.
Molecular structure--Computer simulation.
Computational chemistry.
Datenverarbeitung.
Dichtefunktionalformalismus.
Quantenchemie.
Quantenmechanik.
Theoretische Chemie.
Computational chemistry.
Datenverarbeitung.
Dichtefunktionalformalismus.
Quantenchemie.
Quantenmechanik.
Theoretische Chemie.
542.85