Computational Chemistry Courses and Certifications

NPTEL-NOC IITM

Input Script for LAMMPS - Part 2

Learn to create and customize input scripts for LAMMPS molecular dynamics simulations, enhancing your ability to model complex systems efficiently.

• YouTube
• 46 minutes
• On-Demand
• Free Video

Simons Foundation

Simulating the World of Atoms, Molecules and Materials Using Quantum Mechanics

Explore the evolution of quantum mechanical simulations and computational advances that revolutionized our understanding of atomic and molecular behavior since Dirac's 1929 observation.

• YouTube
• 57 minutes
• On-Demand
• Free Video

MolSoft Molecules in Silico

Structure-Based Virtual Ligand Screening with ICM-Pro

2 reviews

Master structure-based virtual ligand screening techniques using ICM-Pro software, from project setup and file preparation to running screens, analyzing results, and creating hitlists.

• YouTube
• 1 hour 7 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

Electronic Structure Theory via Classical and Quantum Computation - IPAM at UCLA

1 review

Explore electronic structure theory through classical and quantum computation, focusing on innovative techniques for modeling molecular systems and their potential applications.

• YouTube
• 59 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

Catalysis - Automated Multiscale Modeling and Active Exploration of Chemical Space

1 review

Revolutionizing catalysis through automated multiscale modeling and active exploration of chemical space, accelerating material discovery and optimizing processes from first principles to reactor scale.

• YouTube
• 40 minutes
• On-Demand
• Free Video

Bogolyubov Institute for Theoretical Physics

Drug Design and Repurposing - An Overview with Selected Examples

1 review

Discover drug design and repurposing strategies through practical examples and theoretical foundations in pharmaceutical development.

• YouTube
• 1 hour 14 minutes
• On-Demand
• Free Video

nanohubtechtalks

Exploring the Nano World: Building Nanoscale Structures with Polymer Modeler

1 review

Explore nanoscale polymer structures using atomic-level simulations. Learn about crystal structures, polymer science paradigms, and use an interactive Polymer Modeler to understand polyacrylonitrile processing and crystallization.

• YouTube
• 51 minutes
• On-Demand
• Free Video

Applied Algebraic Topology Network

A Hierarchical Approach to Crystal Structure Prediction

Explore a hierarchical approach to crystal structure prediction for organic molecules, focusing on methodology requirements, algorithms, and applications in pharmaceutical and agrochemical industries.

• YouTube
• 33 minutes
• On-Demand
• Free Video

Applied Algebraic Topology Network

Exchanging Replicas with Unequal Cost, Infinitely and Permanently

Innovative replica exchange method for parallel simulations with varying computational costs, enhancing efficiency in Monte Carlo algorithms and path sampling techniques.

• YouTube
• 36 minutes
• On-Demand
• Free Video

Applied Algebraic Topology Network

Quasiperiodicity and Persistent Kunneth Theorems

Explore quasiperiodicity in signals, persistent homology, and Kunneth theorems. Learn applications in time series analysis and computational chemistry through topological data analysis.

• YouTube
• 1 hour 8 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

Machine Learning for Atomic-Scale Modeling - Potentials and Beyond - IPAM at UCLA

Explore machine learning techniques for atomic-scale modeling, addressing challenges in chemical diversity and integrating functional properties beyond interatomic potentials for advanced materials simulation.

• YouTube
• 51 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

From Electrons to the Simulation of Materials - IPAM at UCLA

Explore computational workflows for predicting complex materials properties, from phase diagrams to nanostructures, using density functional theory and machine learning potentials.

• YouTube
• 56 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

Uncertainty-Aware Machine Learning Models of Many-Body Atomic Interactions

Explore symmetry-aware machine learning models for atomic interactions, focusing on E(3)-equivariant neural potentials and Bayesian force fields for improved accuracy in materials modeling.

• YouTube
• 58 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

New Approaches in Simulation of Transition Paths - IPAM at UCLA

Explores tensor methods for simulating chemical transition processes, focusing on compressing high-dimensional PDE functions and introducing a novel tensor-network generative modeling approach without optimization.

• YouTube
• 48 minutes
• On-Demand
• Free Video

Institute for Pure & Applied Mathematics (IPAM)

Targeting Excited States with Quantum Monte Carlo - IPAM at UCLA

Explore quantum Monte Carlo methods for excited states, focusing on Jastrow-Slater wave functions and selected-configuration-interaction schemes to compute molecular structures and excitation energies.

• YouTube
• 27 minutes
• On-Demand
• Free Video