Offered to students admitted to Year 1 in ALL
Major/Minor ALL
Course Type
Offer in 2024 - 2025 Y N
Course Code CHEM4542
Date2024/10/11 19:59
Enquiry for Course Details
CHEM4542 Computational chemistry (6 credits) Academic Year 2024
Offering Department Chemistry Quota 50
Course Co-ordinator Prof. J Yang, Chemistry < juny@hku.hk >
Teachers Involved (Prof. J Yang,Chemistry)
Course Objectives This course covers common topics in computational chemistry including molecular quantum chemistry and dynamics methods as well as the fundamental in machine learning. Topics include basic concepts, computational theories and practical problems in chemistry. It is offered to undergraduate and postgraduate students who are interested in advanced computational chemistry techniques.
Course Contents & Topics Force field MM method, Hartree-Fock theory, density functional theory, basis sets, post-HF methods, QM/MM method, quantum chemistry programs, python modules for machine learning, regression method, clustering, K-nearest neighbors, deep neural network and machine learning applications to computational chemistry.
Course Learning Outcomes
On successful completion of this course, students should be able to:

CLO 1 understand the basic concepts of density-functional theory
CLO 2 understand the basic numerical techniques of molecular mechanics method and quantum mechanics/molecular mechanics method
CLO 3 employ the existing computational software to calculate the chemical, physical properties of various molecular systems include organic molecules, inorganic materials and biomolecules
Pre-requisites
(and Co-requisites and
Impermissible combinations)		 Pass in CHEM3541 and CHEM1044
Course Status with Related Major/Minor /Professional Core 2024 Major in Chemistry ( Disciplinary Elective )
2024 Major in Chemistry (Intensive) ( Disciplinary Elective )
2024 Minor in Chemistry ( Disciplinary Elective )
2023 Major in Chemistry ( Disciplinary Elective )
2023 Major in Chemistry (Intensive) ( Disciplinary Elective )
2023 Minor in Chemistry ( Disciplinary Elective )
2022 Major in Chemistry ( Disciplinary Elective )
2022 Major in Chemistry (Intensive) ( Disciplinary Elective )
2022 Minor in Chemistry ( Disciplinary Elective )
2021 Major in Chemistry ( Disciplinary Elective )
2021 Major in Chemistry (Intensive) ( Disciplinary Elective )
2021 Minor in Chemistry ( Disciplinary Elective )
2020 Major in Chemistry ( Disciplinary Elective )
2020 Major in Chemistry (Intensive) ( Disciplinary Elective )
2020 Minor in Chemistry ( Disciplinary Elective )
Course to PLO Mapping 2024 Major in Chemistry < PLO 1,2,3,5 >
2024 Major in Chemistry (Intensive) < PLO 1,2,3,5 >
2023 Major in Chemistry < PLO 1,2,3,5 >
2023 Major in Chemistry (Intensive) < PLO 1,2,3,5 >
2022 Major in Chemistry < PLO 1,2,3,5 >
2022 Major in Chemistry (Intensive) < PLO 1,2,3,5 >
2021 Major in Chemistry < PLO 1,2,3,5 >
2021 Major in Chemistry (Intensive) < PLO 1,2,3,5 >
2020 Major in Chemistry < PLO 1,2,3,5 >
2020 Major in Chemistry (Intensive) < PLO 1,2,3,5 >
Offer in 2024 - 2025 Y        1st sem    Examination Dec     
Offer in 2025 - 2026 N
Course Grade A+ to F
Grade Descriptors
A Mastery of an advanced level of extensive knowledge and skills required on all course topics. Show strong analytical and critical abilities and logical thinking, with strong ability to apply knowledge to practical problems in computational chemistry. Demonstrate highly effective organizational and presentation skills.
B Substantial command of a broad range of knowledge on most of the course topics. Show evidence of analytical and critical abilities and logical thinking, with reasonable ability to apply knowledge to practical problems in computational chemistry. Demonstrate effective organizational and presentation skills.
C Demonstrate general but incomplete command of a range of knowledge on most of the course topics. Show evidence of some analytical abilities and logical thinking, with ability to apply knowledge to practical problems in computational chemistry. Demonstrate moderate organizational and presentation skills.
D Demonstrate partial and limited command of knowledge on some of the course topics. Show evidence of some coherent analytical ability and logical thinking, with limited ability to apply knowledge to practical problems in computational chemistry. Demonstrate partially effective organizational and presentation skills.
Fail Little or no evidence of command of knowledge on the course topic. Lack of analytical and critical abilities and logical thinking, with very little or no ability to apply knowledge to practical problems in computational chemistry. Demonstrate minimal or ineffective organizational and presentation skills.
Communication-intensive Course N
Course Type Lecture with laboratory component course
Course Teaching
& Learning Activities
Activities Details No. of Hours
Laboratory lab sessions 6x4 hours of computational laboratory 24
Lectures 24
Tutorials 4x2 hours of tutorials 8
Reading / Self study 100
Assessment Methods
and Weighting
Methods Details Weighting in final
course grade (%)		 Assessment Methods
to CLO Mapping
Assignments (continuous assessment/projects) 50 CLO 1,2,3
Examination 50 CLO 1,2,3
Required/recommended reading
and online materials		 D. Young: Computational Chemistry A Practical Guide for Applying Techniques to Real-world Problems
F. Jensen: Introduction to Computational Chemistry
J. Kinder & P. Nelson: A Student’s Guide to Python for Physical Modelling
A. Geron: Hands-on Machine Learning with Scikit-learn and Tensorflow: Concepts, Tools, and Techniques to Build Intelligent Systems
Course Website NIL
Additional Course Information CHEM4542 is offered every other year in Semester 1.
Laboratory classes are mandatory.  Students must complete ALL experiments and laboratory reports to pass this course.
Back  /  Home