Computational Chemistry Notes

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I-Computational Chemistry (Ushicilelo luka-2025–2026) iwumhlahlandlela ophelele wezinga lenyuvesi wabafundi abaneziqu nabaneziqu. Idizayinelwe abafundi be-B.Sc., M.Sc., M.Phil., kanye nabafundi be-PhD, inikeza ukufakwa kwesilabhasi, ama-MCQ, kanye nemibuzo yezivivinyo nocwaningo, isekela ukwakha umqondo, ukubukeza okusheshayo, nokuzihlola.

📚 Uhlolojikelele lwesilabhasi
Lolu hlobo luhlanganisa izifundo ezigcwele ze-Computational Chemistry ehlelwe ngokulingana nama-MCQ kanye nemibuzo. Iyunithi ngayinye yethula imiqondo ebalulekile, izindlela zokubala, namakhono okuxazulula izinkinga.

🔬 Iyunithi 1: Isingeniso se-Computational Chemistry
Umlando nokuziphendukela kwemvelo, ububanzi, indima ocwaningweni nasembonini, ukuqhathanisa nezindlela zokuhlola, isofthiwe/amathuluzi, izidingo zezingxenyekazi zekhompuyutha, izisekelo zezilimi zokuhlela, ukuphatha idatha nokuboniswa ngeso, izimiso zokuziphatha nokukhiqiza kabusha.

⚛ Iyunithi 2: I-Quantum Chemistry Foundations
Izimiso ze-quantum mechanics, i-Schrödinger equation, ama-opharetha nokubonwayo, okuthunyelwe, izindlela zokulinganisa, isimiso esihlukile & nethiyori ephazamisayo, izinhlayiya ezisebhokisini, izinombolo ze-quantum, ukulinganisa kwe-Born-Oppenheimer, i-spin & nomgomo wokungafakwa kuka-Pauli.

🧬 Iyunithi 3: Ithiyori ye-Molecular Orbital kanye nesakhiwo se-Electronic
Ama-atomic orbitals, hybridization, LCAO, MO diagrams, Hartree-Fock & SCF, electron correlation, DFT, basis sets, Amandla angumongo asebenzayo & pseudopotentials, ab initio vs izindlela ze-semi-empirical.

🧪 Iyunithi 4: Izindlela Zekhompyutha Zezakhiwo Zemolekyuli
Izindawo zamandla ezingaba khona kanye namaphoyinti amile, amasu okusebenzisa i-geometry, ukuhlaziya imvamisa yokudlidliza, izimo zenguquko, izikhathi ze-dipole kanye ne-polarizabilities, imiphumela ye-solvent: amamodeli asobala nasobala, i-UV-Vis spectra, amandla e-electrostatic, ukuhlaziya okuhambisanayo kanye nokwenza iphrofayili yamandla.

🏗 Iyunithi 5: I-Molecular Mechanics kanye Nezinkambu Zamandla
Izimiso, izinkambu zokuphoqelela (i-AMBER, i-CHARMM, i-OPLS, i-GROMOS), imingcele yebhondi/i-engeli/ye-torsion, ukusebenzisana okungahlangani, ukunciphisa amandla, izinhlelo zokusebenza ze-biomolecular, i-QM-MM, ukubona ngeso lengqondo.

🏃 Iyunithi 6: Ukulingiswa Kwe-Molecular Dynamics
Ithiyori nezimiso, ama-equations ka-Newton, izindlela zokuhlanganisa, ama-thermostats nama-barostats, izimo zemingcele, ukuhlaziya i-trajectory, amasampula athuthukisiwe, ukulingisa kwe-biomolecular, isofthiwe ye-MD.

🎲 Iyunithi 7: Izindlela ze-Monte Carlo kuKhemistry
Okuyisisekelo, ukusampula okungahleliwe, i-algorithm ye-Metropolis, ukulingana kwesigaba, ukulingiswa okulingiswayo, ukukhanda kwezibalo, i-hybrid MC-MD, izibalo zamahhala zamandla, imibandela yokuhlangana.

🌡 Iyunithi 8: I-Computational Thermodynamics & Kinetics
Izici ze-Thermodynamic, izixhumanisi zokusabela, ithiyori yesimo soguquko, ukuphazamiseka kwamandla mahhala, imijikelezo ye-catalytic, i-entropy & enthalpy, i-kinetic Monte Carlo, imiphumela ye-solvent, ukuqinisekiswa ngedatha.

🎶 Iyunithi 9: I-Computational Spectroscopy
I-IR ne-Raman, i-UV-Vis spectra, ithiyori esebenzayo yokuminyana encike esikhathini i-TD-DFT, amashifu e-NMR, izisekelo ze-EPR, imiphumela ye-spin-orbit, ukuqhathanisa nokuhlolwa, izinhlelo zokusebenza zesakhiwo.

💡 Iyunithi 10: Izicelo ze-Computational Chemistry
Ukwakhiwa kwezidakamizwa & ukudotshwa kwezidakamizwa, i-QSAR, i-catalysis, idizayini yezinto zokwakha, i-chemistry yezemvelo, i-photochemistry, i-green chemistry kanye nezicelo zokusimama, ukuhlanganiswa kwe-AI, izitayela zesikhathi esizayo.

✨ Lolu hlelo lokusebenza liphefumulelwe ababhali: uDkt Alexander, T. Imran, uDkt Jonathan, A. Qureshi

📥 Landa Manje
Landa i-Computational Chemistry (Ushicilelo luka-2025–2026) ukuze uthole isilabhasi ephelele, ama-MCQ, nemibuzo ukuze ufunde, uzilolonge, futhi ube uchwepheshe bemiqondo yekhemikhali yekhompyutha ngendlela yochwepheshe.

Yini entsha

🚀 Initial Launch of Computational Chemistry v1.0

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