computerchemische
Computerchemie, also known as computational chemistry, is a branch of chemistry that uses computer simulations and theoretical models to study chemical systems and processes. It involves the development and application of algorithms and software to solve complex chemical problems that are difficult or impossible to address experimentally. Computerchemie encompasses a wide range of techniques, including quantum mechanics, molecular mechanics, and hybrid methods, each with its own strengths and limitations.
Quantum mechanical methods, such as Hartree-Fock and Density Functional Theory (DFT), provide a detailed description of
Hybrid methods combine quantum mechanical and molecular mechanical approaches to leverage the strengths of both. For
Computerchemie has numerous applications in chemistry, biology, materials science, and engineering. It is used to design