Computational Organometallic Chemistry
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A01=Thomas R. Cundari
AB INITIO
Actinide Complexes
Active Site
advanced computational chemistry applications
Author_Thomas R. Cundari
CASSCF Calculation
CASSCF Level
catalysis simulation
Category=PNK
Category=PNR
Category=PSA
Cp Rings
Density Functional
DFT Level
DFT Method
eq_bestseller
eq_isMigrated=1
eq_isMigrated=2
eq_nobargain
eq_non-fiction
eq_science
f-element reactivity
hybrid mechanics
Hybrid QM
Ligand Profiles
Main Group
Main Group Elements
medicinal inorganic chemistry
Metal Ion
MOE Program
molecular modeling
NMR Chemical Shift
QM Method
QM Region
quantum chemical analysis
Singlet Pe
Spin Orbit Coupling
Ti Ti
Ti Ti Bonding
Transition Metal
Transition Metal Complexes
Transition Metal Coordination Compounds
Product details
- ISBN 9780367397494
- Weight: 820g
- Dimensions: 152 x 229mm
- Publication Date: 13 Dec 2019
- Publisher: Taylor & Francis Ltd
- Publication City/Country: GB
- Product Form: Paperback
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This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.
Cundari, Thomas R.
