Computational Molecular Design

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Related lectures (31)

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Quantum Chemistry: Schrödinger Equation Solutions

Explores the solutions to the Schrödinger Equation in Quantum Chemistry, emphasizing wavefunction properties and energy quantization.

Computer Simulation: Early Days and Monte Carlo Method

Explores the early days of computer simulation, focusing on the Monte Carlo method and its evolution in scientific research.

Density Functional Theory: Summary

Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.

Machine-learned force fields for molecular simulation

Explores machine-learned force fields for accurate molecular simulations and the solution of the electronic Schrödinger equation.

Molecular Dynamics and Monte Carlo

Covers computational methods for molecular systems at finite temperature, emphasizing stochastic sampling and time evolution simulations.

Quantum to Classical Mechanics: MD & MC Simulations

Covers Molecular Dynamics and Monte Carlo Simulations, transitioning from Quantum to Classical Mechanics in computational chemistry.

Quantum Chemistry: Angular Momentum

Covers quantum chemistry concepts related to angular momentum and precise measurements.

Quantum Chemistry: Eigenfunctions and Operators

Explores eigenfunctions and operators in quantum chemistry, emphasizing their significance in understanding bound states.

Machine Learning for Solving PDEs: Random Feature Method

Explores the Random Feature Method for solving PDEs using machine learning algorithms to approximate high-dimensional functions efficiently.

Periodic Table Elements and Assyr Abdulle's Contributions

Explores the periodic table of elements and Assyr Abdulle's significant contributions to numerical analysis.