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Illustrated handbook of computational chemistry.

Contributor(s): Material type: TextTextPublisher: New York : 3G E-Learning, 2021Description: xi, 292 pages : illustrations ; 26 cmContent type:
  • text
Media type:
  • unmediated
Carrier type:
  • volume
ISBN:
  • 9781984647757
Subject(s): DDC classification:
  • 541.0285 Il688 23
LOC classification:
  • QD455.3.E4 .I45 2021
Contents:
Fundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics.
Summary: "Computational chemistry has so far been influential in the understanding of mechanistic complexity due to its ability to obtain information on intermediates that, for kinetic reasons, are difficult to classify through experiments. It is also used to estimate photochemical reactivity and to design photosensitizers for cancer phototherapy. Computational methods are increasingly becoming the key instruments of theoretical, pharmaceutical, and material and biological chemists. Consequently, the mathematical models and numerical analysis that underpins these approaches have an increasingly significant and direct role to assist in the growth of many areas of chemistry. Illustrated Handbook of Computational Chemistry provides depth at the level of an expert in this area but also is at a level to be of value to students who are interested in learning how to use computational methods to address real problems in chemistry"-- Back cover.
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Holdings
Item type Current library Shelving location Call number Copy number Status Date due Barcode
Books Books Main Library Engineering Section ENG 541.0285 Il688 2021 (Browse shelf(Opens below)) 1-1 Available 032194

Includes bibliographical references and index.

Fundamentals of computational chemistry -- Molecular mechanics and force fields -- Molecular simulations -- Liquids -- Structure and dynamics of proteins -- Free energy simulations -- Quantum mechanics.

"Computational chemistry has so far been influential in the understanding of mechanistic complexity due to its ability to obtain information on intermediates that, for kinetic reasons, are difficult to classify through experiments. It is also used to estimate photochemical reactivity and to design photosensitizers for cancer phototherapy. Computational methods are increasingly becoming the key instruments of theoretical, pharmaceutical, and material and biological chemists. Consequently, the mathematical models and numerical analysis that underpins these approaches have an increasingly significant and direct role to assist in the growth of many areas of chemistry.
Illustrated Handbook of Computational Chemistry provides depth at the level of an expert in this area but also is at a level to be of value to students who are interested in learning how to use computational methods to address real problems in chemistry"-- Back cover.

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