Lectures

Spin Dynamics

A graduate level lecture course for 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 – Elementary topics (Ilya Kuprov, Giuseppe Pileio)

Lecture 01 (handout, video) – Fourier spectroscopy
Lecture 02 (handout, video) – Magnetic resonance instruments
Lecture 03 (handout, video a, video b) – Digital signal processing
Lecture 04 (handout, video) – Quantum theory of angular momentum
Lecture 05 (handout, video) – Quantum mechanical theory of spin
Lecture 06 (handout, video) – Spin interaction Hamiltonians, part I
Lecture 07 (handout, video) – Spin interaction Hamiltonians, part II
Lecture 08 (handout, video) – Formal theory of rotations
Lecture 09 (handout, video) – Wavefunction formalism
Lecture 10 (handout, video) – Density operator formalism
Lecture 11 (handout, video) – Product operator formalism
Lecture 12 (handout, video) – Rotating frame approximation

Module III – Relaxation theories (Ilya Kuprov, Giuseppe Pileio)
Lecture 01 (handout, video) – Perturbative relaxation theories
Lecture 02 (handout, video) – Correlation functions and spectral densities
Lecture 03 (handout, video) – Common relaxation mechanisms
Lecture 04 (handout, video) – Applications of liquid state relaxation theory
Lecture 05 (handout, video) – Singlet states and their properties
Lecture 06 (handout, video) – Relaxation properties of singlet states
Lecture 07 (handout, video) – Preparation and detection of singlet states I
Lecture 08 (handout, video) – Preparation and detection of singlet states II
Lecture 09 (handout, video) – Spin relaxation in solid state
Lecture 10 (handout, video) – Lindblad superoperators
 
Module V – Miscellaneous topics (Ilya Kuprov)
Lecture 01 (handout, video) – Generalised cumulant expansion
Lecture 02 (handout, video) – Stochastic Liouville equation
Lecture 03 (handout, video) – Introduction to optimal control theory I
Lecture 04 (handout, video) – Introduction to optimal control theory II
Lecture 05 (handout, video) – Two-electron dipolar spectroscopy
Lecture 06 (handout, video) – Simulation of field-swept ESR spectra
Lecture 07 (handout, video) – Pseudocontact shift

Module II – Algebra and programming (Ilya Kuprov)

Lecture 01 (handout, video) – Vector and matrix spaces
Lecture 02 (handout, video) – Groups and algebras
Lecture 03 (handout, video) – Formal theory of rotations
Lecture 04 (handout, video) – Overview of SU(n) groups
Lecture 05 (handout, video) – Simulation design and coding, part I
Lecture 06 (handout, video) – Simulation design and coding, part II
Lecture 07 (handout, video) – Simulation design and coding, part III
Lecture 08 (handout, video) – Simulation design and coding, part IV
Lecture 09 (handout, video) – Introduction into large-scale simulations
Lecture 10 (handout, video) – What is Spinach and what does it do
Lecture 11 (handout, video) – Pulse sequence modelling
 
Module IV – Solid state NMR (Malcolm Levitt, Marina Carravetta, Phil Williamson, Ilya Kuprov)
Lecture 01 (handout, video) – Spin interactions
Lecture 02 (handout, video) – Spherical tensors
Lecture 03 (handout, video) – Spherical tensors
Lecture 04 (handout, video) – Rotating frame approximation
Lecture 05 (handout, video) – Average Hamiltonian theory
Lecture 06 (handout, video) – Polarisation transfer and recoupling
Lecture 07 (handout, video) – Nuclear quadrupolar interaction
Lecture 08 (handout, video) – NMR of quadrupolar solids
Lecture 09 (handout, video) – Simulation of solid state DNP experiments
Lecture 10 (handout, video) – Anisotropic interactions in solid state NMR
Lecture 11 (handout, video) – Cross-polarisation and dipolar recoupling
Lecture 12 (handout, video) – Protein structure determination in solids

Quantum Chemistry

IK’s graduate level course for 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 supercomputers. The lectures provide basic theoretical background and focus on practical recipes for the calculation of commonly encountered physical and chemical properties.

 
Lecture 01 (handout, video) – The anatomy of a supercomputer
Lecture 02 (handout, video) – Standard software and visualization tools
Lecture 03 (handout, video) – Methods and terminology, part I
Lecture 04 (handout, video) – Methods and terminology, part II
Lecture 05 (handout, video) – Methods and terminology, part III
Lecture 06 (handout, video) – Molecular geometry optimization
Lecture 07 (handout, video) – Standard property calculations, part I
Lecture 08 (handout, video) – Standard property calculations, part II
Lecture 09 (handout, video) – Time-dependent SCF and ab initio molecular dynamics
Lecture 10 (handout, video) – Calculation of magnetic parameters, part I
Lecture 11 (handout, video) – Calculation of magnetic parameters, part II
 
Class 1 (handout) – Getting Started
Class 2 (handout) – Molecular Dynamics
Class 3 (handout) – Semi-empirics, Hartree-Fock and MP2
Class 4 (handout) – CISD, CCSD and basic DFT
Class 5 (handout) – Advanced DFT techniques
Class 6 (handout) – Property calculations
 
Coursework A (handout, marking scheme, materials) – Equilibrium geometry and molecular volume of cocaine
Coursework B (handout, marking scheme, materials) – Equilibrium geometry and vibrational spectrum of sildenafil
Coursework C (handout, marking scheme, materials) – Equilibrium geometry and chemical shielding of modafinil
 

Mathematical Methods in Chemistry

The mathematics course that IK is teaching at the University of Southampton. The course is designed to give first year chemists all the background necessary for the subsequent courses in kinetics, thermodynamics, and molecular quantum mechanics. Basic statistics is covered, and an introduction is given into numerical methods and machine algebra systems.

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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Workshop 03 – Questions
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Workshop 04 – Questions
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Workshop 05 – Questions
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Workshop 07 – Questions
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Workshop 08 – Questions
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Workshop 09 – Questions
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Workshop 10 – Questions
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Workshop 11 – Questions
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Workshop 12 – Questions
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Workshop 13 – Questions
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Workshop 14 – Questions
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Workshop 15 – Questions
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Workshop 17 – Questions
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Workshop 18 – Questions
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Workshop 19 – Questions
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Workshop 20 – Questions
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