CHEM489 COMPUTATIONAL CHEMISTRY
| Course Code: | 2340489 |
| METU Credit (Theoretical-Laboratory hours/week): | 3 (2.00 - 2.00) |
| ECTS Credit: | 7.5 |
| Department: | Chemistry |
| Language of Instruction: | English |
| Level of Study: | Undergraduate |
| Course Coordinator: | Assist.Prof.Dr EROL YILDIRIM |
| Offered Semester: | Spring Semesters. |
Course Objectives
To assist students in having a practical understanding of computational chemistry methods with their strengths, limitations, applicability to different systems. The goal with this course is to gain knowledge in Computational Chemistry and some basic skills for performing calculations on chemistry problems.
Course Content
Theoretical methods in computational chemistry, ranging from wave function methods to density functional theory and response theory methods. Hands-on practice with popular quantum chemistry software.
Course Learning Outcomes
This course will focus on learning computational chemistry, molecular modeling, simulations and computer-aided molecular design principles. It focuses on classical molecular mechanics and first principle models. Students will learn diverse computational chemistry techniques used in geometry optimization, conformation analysis, and the prediction of molecular and spectroscopic properties such as NMR or FTIR including normal mode analysis of vibrational motions. Additionally, students will become familiar with different software programs such as GaussView, Maestro and VMD for creating a general models and Gaussian and Lammps for quantum chemical and classical calculations.
Program Outcomes Matrix
| Level of Contribution | |||||
| # | Program Outcomes | 0 | 1 | 2 | 3 |
| 1 | Capable of designing solutions for a problem defined with a purpose by taking experimental steps, performing experiments, using standard and modern instruments, analysing data, interpreting results. | ✔ | |||
| 2 | Capable of using modern methods and computational tools necessary for chemistry applications. | ✔ | |||
| 3 | Capable of doing both disciplinary and interdisciplinary teamwork. | ✔ | |||
| 4 | Capable of acting independently, taking initiatives and having analytical thinking skills. | ✔ | |||
| 5 | Capable of using mathematics, physics and biology knowledge to solve chemistry problems. | ✔ | |||
| 6 | Capable of grasping the importance of lifelong learning, following the developments in science and technology and on contemporary issues for self development | ✔ | |||
| 7 | Capable of working individually and making independent decisions, expressing own ideas verbally and non-verbally. | ✔ | |||
| 8 | Capable of having professional and ethical responsibility. | ✔ | |||
| 9 | Competent in a foreign language to follow latest technological developments in chemistry. | ✔ | |||
| 10 | Capable of following the developments in chemistry both at national and international level. | ✔ | |||
| 11 | Capable of doing laboratory experiments, in a green and sustainable way, without harming humans, environment and nature, and taking the necessary precautions to reduce the harmful chemicals and waste. | ✔ | |||
| 12 | Capable of explaining the differences between chemistry and chemical engineering education and job descriptions at various levels including students, society and the industry. | ✔ | |||
0: No Contribution 1: Little Contribution 2: Partial Contribution 3: Full Contribution