Mathematics, Data & Molecular Modelling, 2026-2027


Coursecode: SK-BS2WDMM



  • Lecturer: Dr. P.A. Zegeling (room 513 in the HF-building, Budapestlaan 6, 030-2533720)
  • TAs (for the Math tutorials): Job and Maria 11:00-12:45.
  • Book: E. Steiner; The Chemistry Maths Book; 2nd edition. and handouts and lecture notes (see below).

  • The schedule (times/days/weeks/rooms) you can find in MyTimeTable!
  • The calculation of the final grade and the rules can be found on Brightspace.


    Details on the lectures (Math part):

    Lecture 1A: Friday 18-9-2026 9:00-10:45 Topic: Partial derivatives (Div, Grad, Chain Rule)
    Lecture: Steiner 9.1, 9.2, 9.3, 16.8, 16.9 and [Extra 1]
    LECTURE [NOTES 1]

    Tutorial 1B: Friday 18-9-2026 11:00-12:45 Exercises: R1, R2, R3, R4 from [this] document and Steiner 9.12 (1, 4, 5, 7, 12, 14), Steiner 16.11 (48, 50, 51, 52, 54, 55).
    Solutions of the R-exercises you can find [here].

    Lecture 2A: Wednesday 23-9-2026 9:00-10:45 Topic: Taylor & Hessian (Minimisation of Energy, Steepest Descent)
    Lecture: Steiner 7.6, 7.7, 9.4, 9.6, 20.3 and [Extra 2]
    LECTURE [NOTES 2]
    Tutorial 2B: Wednesday 23-9-2026 11:00-12:45 Exercises: T1, T2, T3, T7, T12 from [this] document and N1, N2, N5, N9, N10, N11 from [this] document and Steiner 9.12 (24, 25, 26).
    Solutions of the T-exercises you can find [here] and of the N-exercises [here].

    Lecture 3A: Wednesday 30-9-2026 9:00-10:45 Topic: Numerical Differential Equations (Størmer-Verlet method)
    Lecture: Steiner 20.9, 20.10 and [Extra 3]
    LECTURE [NOTES 3]

    Tutorial 3B: Wednesday 30-9-2026 11:00-12:45 Exercises: Steiner 20.11 (34, 36) and D1, D2, D3, D4, D5 from [this] document.
    Solutions of the D-exercises you can find [here]

    Lecture 4A: Friday 9-10-2026 9:00-10:45 Topic: Differential Equations (Analysis of Systems)
    Lecture: Steiner 12.1, 12.2, 12.3, 12.4, 12.5
    LECTURE [NOTES 4]
    Tutorial 4B: Friday 9-10-2026 11:00-12:45 Exercises: Steiner 12.10 (4, 5, 6, 8, 9, 11, 13, 16, 17, 18)


    DEELTOETS A (on lectures 1, 2, 3, 4): Wednesday 14-10-2026 9:00-11:30 and 9:00-12:00 for extra time (this is a closed book exam!).


    Lecture 5A: Wednesday 21-10-2026 9:00-10:45 Topic: Fourier transform (continuous and discrete)
    Lecture: Steiner 15.6 + [FT.pdf] and extra file (not for Deeltoets B):[From FT to DFT to FFT]
    LECTURE [NOTES 5]
    Tutorial 5B: Wednesday 21-10-2026 11:00-12:45 Exercises: St 15.7 => 15, 16, 17 & exercises FT1, FT2, FT3, FT4, FT5, FT6, FT7 from [FT.pdf]
    Solutions of the FT-exercises you can find [here].
    Solution of exercise [FT-7] (added on 26-10-2026)


    Lecture 6A: Friday 23-10-2026 9:00-10:45 Topic: Numerical Integration & Multiple Integrals (Monte Carlo)
    Lecture: Steiner 20.5 and [From Trapezoid rule to Monte Carlo]
    LECTURE [NOTES 6]
    An extra file to clear up the confusion about the [Volume "V"]
    (note that the first seven pages of this file are not needed for the exam; the remaining pages 8-13, however, ARE! They give additional information about lecture 6)
    Tutorial 6B: Friday 23-10-2026 11:00-12:45 Exercises: St 9.9 => 64, St 20.5 => 19 & exercises I1, I2, I3, I4, I5, I6 from [I-exercises.pdf] (note that I have added "Trapezoid Rule" in Exercise I3!)
    Solutions of the I-exercises you can find [here].

    Lecture 7A: Friday 30-10-2026 9:00-10:45 Topic: Matrices and Least squares (a brief intro in the Mathematics of AI)
    Lecture: All information can be found in the file [Extra 7]
    LECTURE [NOTES 7]
    ==> Extra information (worked out formulas!) of the [Least Squares] equations.

    Turorial 7B: Friday 30-10-2026 11:00-12:45 Exercises A1, A2, A3, A4, A5 (optional), A6 (optional) from [A-exercises.pdf]
    Solutions of the A-exercises you can find [here].


    QUESTIONS (Math): Wednesday 11-11-2026 9:00-10:00


    DEELTOETS B (all lectures 1, 2, ..., 7!): Friday 13-11-2026 9:00-11:30 and 9:00-12:00 for extra time (this is a closed book exam!). [DeeltoetsB-Example.pdf]
    [Extra Formula Sheet Fourier, Integrals, Cos and Sin] (version: 26-10-2026; these formulas will be distributed at DEELTOETS B)


    RETAKE (all lectures 1, 2, ..., 7!): Wednesday 6-1-2027 9:00-11:30 and 9:00-12:00 for extra time (this is a closed book exam!)



  • For additional (more general) questions about schedules, how to (de-)register, special rules, etcetera, please consult [this] webpage.
  • For questions about regulations regarding the final grade please consult [this] webpage.