TY  - BOOK
ED  - 3G E-Learning.
TI  - Illustrated handbook of computational chemistry
SN  - 9781984647757
AV  - QD455.3.E4 .I45 2021
U1  - 541.0285 23
PY  - 2021///
CY  - New York
PB  - 3G E-Learning
KW  - Chemistry, Physical and theoretical
KW  - Data processing
KW  - Mathematics
N1  - 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
N2  - "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
ER  -