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Author Lewars, Errol G.
Title Computational chemistry [electronic resource] : introduction to the theory and applications of molecular and quantum mechanics / Errol G. Lewars.
Publication Info Dordrecht [Netherlands] ; London ; New York : Springer, c2011.
Edition 2nd ed.



Descript xvi, 664 p. : ill. (some col.) ; 24 cm.
Edition 2nd ed.
Contents 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.
ISBN 9789048138623 (e-ISBN)
9048138620 (e-ISBN)
Click on the terms below to find similar items in the catalogue
Author Lewars, Errol G.
Subject 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.
Descript xvi, 664 p. : ill. (some col.) ; 24 cm.
Edition 2nd ed.
Contents 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.
ISBN 9789048138623 (e-ISBN)
9048138620 (e-ISBN)
Author Lewars, Errol G.
Subject 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.

Subject 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.
Descript xvi, 664 p. : ill. (some col.) ; 24 cm.
Contents 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.
ISBN 9789048138623 (e-ISBN)
9048138620 (e-ISBN)

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