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Spin Dynamics lecture course

Spin Dynamics is a graduate level lecture course aimed at physicists and chemists working professionally in the area of magnetic resonance spectroscopy or using advanced NMR and EPR techniques as a part of their research. Students who wish to make distance examination arrangements (e.g. for the course to count towards their degree at their home institution) should contact Ilya Kuprov with the request.
 
Module I - Basics
Lecture 01 - Fourier spectroscopy (by Ilya Kuprov)
Lecture 02 - Magnetic resonance instruments (by Giuseppe Pileio)
Lecture 03 - Digital signal processing (by Ilya Kuprov)
Lecture 04 - Quantum theory of angular momentum (by Ilya Kuprov)
Lecture 05 - Quantum mechanical theory of spin (by Ilya Kuprov)
Lecture 06 - Spin interaction Hamiltonians, part I (by Ilya Kuprov)
Lecture 07 - Spin interaction Hamiltonians, part II (by Ilya Kuprov)
Lecture 08 - Formal theory of rotations (by Ilya Kuprov)
Lecture 09 - Wavefunction formalism (by Ilya Kuprov)
Lecture 10 - Density operator formalism (by Ilya Kuprov)
Lecture 11 - Product operator formalism (by Ilya Kuprov)
Lecture 12 - Rotating frame approximation (by Ilya Kuprov)
 
Module II - Algebra
Lecture 01 - Vector and matrix spaces (by Ilya Kuprov)
Lecture 02 - Groups and algebras (by Ilya Kuprov)
Lecture 03 - Formal theory of rotations (by Ilya Kuprov)
Lecture 04 - SU(N) group of unitary transformations (by Ilya Kuprov)
Lecture 05 - Simulation design and coding, part I (by Ilya Kuprov)
Lecture 06 - Simulation design and coding, part II (by Ilya Kuprov)
Lecture 07 - Simulation design and coding, part III (by Ilya Kuprov)
Lecture 08 - Simulation design and coding, part IV (by Ilya Kuprov)
Lecture 09 - Large-scale simulations (by Ilya Kuprov)
 
Module III - Relaxation theory
Lecture 01 - Perturbative relaxation theories (by Ilya Kuprov)
Lecture 02 - Correlation functions and spectral densities (by Ilya Kuprov)
Lecture 03 - Common relaxation mechanisms (by Ilya Kuprov)
Lecture 04 - Applications of liquid state relaxation theory (by Ilya Kuprov)
Lecture 05 - Singlet states and their properties (by Giuseppe Pileio)
Lecture 06 - Relaxation properties of singlet states (by Giuseppe Pileio)
Lecture 07 - Preparation and detection of singlet states, part I (by Giuseppe Pileio)
Lecture 08 - Preparation and detection of singlet states, part II (by Giuseppe Pileio)
 
Module IV - Hyperpolarization
Lecture 01 - Simulation of solid state DNP experiments (by Ilya Kuprov)
Lecture 02 - DNP experiments and hardware (by Ilya Kuprov)
Lecture 03 - Parahydrogen-induced spin polarization
Lecture 04 - Spin-selective chemical reactions
Module V - Solid state NMR
Lecture 01 - Spin interactions (by Malcolm Levitt)
Lecture 02 - Spherical tensors (by Malcolm Levitt)
Lecture 03 - Spherical tensors (by Malcolm Levitt)
Lecture 04 - Rotating frame approximation (by Malcolm Levitt)
Lecture 05 - Average Hamiltonian theory (by Marina Carravetta)
Lecture 06 - Polarization transfer and recoupling (by Marina Carravetta)
Lecture 07 - NMR of quadrupolar solids (by Marina Carravetta)
Lecture 08 - Floquet and Fokker-Planck theory
   
Module VI - Advanced topics
Lecture 01 - Generalized cumulant expansion (by Ilya Kuprov)
Lecture 02 - Stochastic Liouville equation (by Ilya Kuprov)
Lecture 03 - Spin relaxation in solid state (by Ilya Kuprov)
Lecture 04 - Lindblad relaxation theory (by Ilya Kuprov)
Lecture 05 - Nuclear quadrupolar interaction (by Ilya Kuprov)
Lecture 06 - Introduction to optimal control theory, part I (by Ilya Kuprov)
Lecture 07 - Introduction to optimal control theory, part II (by Ilya Kuprov)
Lecture 08 - Chemical kinetics in spin systems
Lecture 09 - Average Hamiltonian theories
Lecture 10 - Restricted state spaces
Lecture 11 - Pulsed field gradients
Lecture 12 - Pseudocontact shift (by Ilya Kuprov)
 
Module VII - Electron Spin Resonance
Lecture 01 - Two-electron dipolar spectroscopy (by Ilya Kuprov)
Lecture 02 - Simulation of field-swept ESR spectra (by Ilya Kuprov)
Lecture 03 - ENDOR and HYSCORE experiments
Lecture 04 - Applications of ESR spectroscopy
 
Module VIII - Biological NMR
Lecture 01 - Anisotropic interactions in solid state NMR (by Phil Williamson)
Lecture 02 - Cross-polarization and dipolar recoupling (by Phil Williamson)
Lecture 03 - Protein structure determination in solid state (by Phil Williamson)


Quantum Chemistry lecture course

Quantum Chemistry is a graduate level course aimed at chemists, physicists and biologists who wish to acquire practical skills of performing ab initio, DFT and molecular dynamics simulations of realistic systems using modern software and state-of-the-art supercomputer hardware. The lectures provide basic theoretical background and focus on providing practical recipes for the calculation of commonly encountered physical and chemical properties.

Lecture 01 - The anatomy of a supercomputer (by Ilya Kuprov)
Lecture 02 - Standard software and visualization tools (by Ilya Kuprov)
Lecture 03 - Methods and terminology, part I (by Ilya Kuprov)
Lecture 04 - Methods and terminology, part II (by Ilya Kuprov)
Lecture 05 - Methods and terminology, part III (by Ilya Kuprov)
Lecture 06 - Molecular geometry optimization (by Ilya Kuprov)
Lecture 07 - Standard property calculations, part I (by Ilya Kuprov)
Lecture 08 - Standard property calculations, part II (by Ilya Kuprov)
Lecture 09 - Time-dependent SCF and ab initio molecular dynamics (by Ilya Kuprov)
Lecture 10 - Calculation of magnetic parameters, part I (by Ilya Kuprov)
Lecture 11 - Calculation of magnetic parameters, part II (by Ilya Kuprov)
 
Class 1 - Getting Started
Class 2 - Molecular Dynamics
Class 3 - Semi-empirics, Hartree-Fock and MP2
Class 4 - CISD, CCSD and basic DFT
Class 5 - Advanced DFT techniques
Class 6 - Property calculations
 
 

First year Mathematics for Chemistry lecture course

The mathematics course that IK is teaching to first year chemists at the University of Southampton.

Lecture 01 (handout, video) - Introduction to computational chemistry
Lecture 02 (handout, video) - Complex numbers
Lecture 03 (handout, video) - Limits and their applications
Lecture 04 (handout, video) - Continuous functions
Lecture 05 (handout, video) - Differentiation I
Lecture 06 (handout, video) - Differentiation II
Lecture 07 (handout, video) - Analytical optimisation
Lecture 08 (handout, video) - Linear least squares method
Lecture 09 (handout, video) - Numerical optimisation
Lecture 10 (handout, video) - Differentials
Lecture 11 (handout, video) - Ordinary differential equations I
Lecture 12 (handout, video) - Approximations in chemistry
Lecture 13 (handout, video) - Polynomial approximations I
Lecture 14 (handout, video) - Polynomial approximations II
Lecture 15 (handout, video) - Common statistical parameters
Lecture 16 (handout, video) - Error propagation
Lecture 17 (handout, video) - Univariate integration I
Lecture 18 (handout, video) - Univariate integration II
Lecture 19 (handout, video) - Univariate integration III
Lecture 20 (handout, video) - Machine algebra systems
Lecture 21 (handout, video) - Numerical differentiation and integration
Lecture 22 (handout, video) - Vector and matrix spaces I
Lecture 23 (handout, video) - Vector and matrix spaces II
Lecture 24 (handout, video) - Matrix functions and equations
Lecture 25 (handout, video) - Eigenvectors and eigenfunctions
Lecture 26 (handout, video) - Chemical systems modelling I
Lecture 27 (handout, video) - Ordinary differential equations II
Lecture 28 (handout, video) - Ordinary differential equations III
Lecture 29 (handout, video) - Chemical systems modelling II
Lecture 30 (handout, video) - Multivariate integration I
Lecture 31 (handout, video) - Multivariate integration II
Lecture 32 (handout, video) - Polar, cylindrical, and spherical coordinates
Lecture 33 (handout, video) - Multivariate integration III
Lecture 34 (handout, video) - Algebraic foundations of quantum theory I
Lecture 35 (handout, video) - Algebraic foundations of quantum theory II
Lecture 36 (handout, video) - Partial differential equations I
Lecture 37 (handout, video) - Partial differential equations II
Lecture 38 (handout, video) - Hydrogen atom I
Lecture 39 (handout, video) - Hydrogen atom II
Lecture 40 (handout, video) - Fourier transform
Workshop 01 - Questions
Workshop 01 - Answers
Workshop 02 - Questions
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