Descriptions
Computational Chemistry: Concepts, Theories and Applications, Computational Chemistry applies numerical and theoretical methods to solve problems in chemical systems. Mastery requires both hands-on practice with computational software and a solid understanding of the underlying theories, methods, and their ranges of applicability. The course explains the strengths and limitations of different approaches, shows how to critically evaluate the validity and accuracy of computational results, and describes how common molecular properties are calculated using computational tools.
Topics include potential energy surfaces, locating minima and saddle points, thermodynamics and normal mode analysis, the Schrödinger wave equation, the molecular Hamiltonian and the Born–Oppenheimer approximation, Hartree–Fock and post–Hartree–Fock methods (with static and dynamic correlation), density functional theory and exchange–correlation functionals, basis functions and basis sets (including plane‑wave, diffuse, and polarization functions), excited states (TD‑DFT, CI singles), restricted and open‑shell systems, cost vs. accuracy and strategies to reduce computational cost (solvation models, multilayer methods), molecular mechanics and force field theory, semi‑empirical methods (Hückel, CNDO, INDO/NNDO), and property calculations such as NBO analysis, multipole moments and molecular electrostatic potentials, IR and Raman spectra, and UV‑Vis and NMR predictions.
What you’ll learn
- Understand the underlying theories of various computational methods such as ab initio, density functional theory, semi‑empirical, and molecular mechanics
- Distinguish between wavefunction‑based and density‑based methods and evaluate their pros and cons
- Assess the cost and accuracy tradeoffs of different methods and basis sets
- Apply effective, time‑saving strategies to solve chemical problems with high accuracy and minimal computational cost
- Locate and use resources and databases useful for theoretical chemistry research
Who this course is for
- Scientists who intend to learn or apply quantum mechanical or molecular mechanics‑based methods in their research
Specificatoin of Computational Chemistry: Concepts, Theories and Applications
- Publisher : Udemy
- Teacher : Khurshid Ayub
- Language : English
- Level : All Levels
- Number of Course : 54
- Duration : 14 hours and 7 minutes
Content of Computational Chemistry: Concepts, Theories and Applications
Requirements
- Some knowledge of mathematics is needed as the course contains several equations
Pictures
Sample Clip
Installation Guide
Extract the files and watch with your favorite player
Subtitle : English
Quality: 720
Download Links
Password file(s): www.downloadly.ir
File size
2.99 GB
