Computational Molecular Design

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Computational Molecular Design: Mathematical Theory, High Performance Computing, In Vivo Experiments

Explores Computational Molecular Design, emphasizing Mathematical Theory, High Performance Computing, and In Vivo Experiments.

Sampling Algorithms for Constrained Systems

Explores sampling algorithms for constrained systems, emphasizing the work of Benedict Leimkuhler from the University of Edinburgh.

Molecular Dynamics Simulations

Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.

Quantum Chemistry: Eigenfunctions and Hermitian Operators

Discusses eigenfunctions of Hermitian operators in quantum chemistry and the quantization of energy levels.

Path Integral Molecular Dynamics: Quantum Mechanics Applications

Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.

Quantum Chemistry Fundamentals

Introduces the fundamentals of quantum chemistry, including Hartree-Fock wavefunctions and density functional theory.

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Quantum Chemistry

Covers eigenvalues, eigenfunctions, Hermitian operators, and the measurement of observables in quantum chemistry.

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