Course materials, computational notebooks, lecture notes, and recorded tutorials for physical chemistry, quantum mechanics, and computational chemistry.
Interactive Jupyter resources for undergraduate physical chemistry, including thermodynamics, electrochemistry, statistical thermodynamics, and kinetics.
Explore on GitHub → Lecture notesA shared foundation in mathematics, physics, chemical kinetics, thermodynamics, and quantum mechanics, with editable and PDF versions.
Browse the notes →CHE 320 Physical Chemistry
CHE 457/505 Molecular Modeling
Topic-based materials can be used independently or alongside the courses above. Corrections and contributions are welcome through GitHub.
Topic #1 Differentiation and integration: DOC PDF
Topic #2 A bit of philosophy & Mathematical notation: DOC PDF
Topic #3 Linear algebra: DOC PDF
Topic #4 Chemical kinetics: DOC PDF
Topic #5 Chemical thermodynamics: DOC PDF
Topic #6 Classical mechanics: DOC PDF
Below, please find the video tutorials on various topics created in the Akimov group.
The purpose of this section is to provide the detailed step-by-step derivations of some important results we use routinely or less routinely in our research. Over time, I've made a lot of such write-ups/derivations, so here I publish the collection of these derivations. Since the focus on the derivations (with the hope that it'll help an interested reader to better understand the machinery of the specific topic), I've decided to call this collection the "Derivatory". I hope it'll be useful to someone. So, enjoy! I'd appreciate if you could provide some sort of feedback - be it some correction you find, or a simple note that it was useful to you.
Also, you can notice that all the files are actually hosted at the GitHub - here, - so the compete history of versions and corrections is now avialable. You can use the GitHub portal to sent your feedback, corrections, and comments or to submit your own contribution.
Time-dependent variational principle (TDVP) and the Coherent States dynamics (CSD): TDVP_and_Coherent_States_dynamics.doc TDVP_and_Coherent_States_dynamics.pdf
Quantum dynamics of Gaussian wavepackets: Gaussian_dynamics.doc Gaussian_dynamics.pdf
Quantum-to-classical mapping (Meyer-Miller-Thoss-Stock): MMTS.doc MMTS.pdf
Gaussian wavepackets: Gaussian_Wavepackets.doc Gaussian_Wavepackets.pdf
Diabatic and adiabatic representations: Diabatic_vs_Adiabatic.doc Diabatic_vs_Adiabatic.pdf
2-state TD-SE (Rabi model): analytic solution 2state_TDSE.doc 2state_TDSE.pdf
2-state TD-SE (Rabi model): numerical integration 2state_TDSE_Liouville.doc 2state_TDSE_Liouville.pdf
Rotational innvariance and the lack of it in EHT theory_rotational_invariance.doc theory_rotational_invariance.pdf
Derivative couplings and derivatives of the eigenvalues/eigenvectors theory_NAC.doc theory_NAC.pdf
Density of states (DOS) theory_DOS.doc theory_DOS.pdf