Calculation of molecular physicochemical properties and their visualization

Course Information
TitleΥπολογισμός Φυσικοχημικών Μοριακών Ιδιοτήτων και Οπτικοποίησή τους / Calculation of molecular physicochemical properties and their visualization
CodeΜΧ023
FacultySciences
SchoolChemistry
Cycle / Level2nd / Postgraduate
Teaching PeriodWinter
CommonNo
StatusActive
Course ID40003155

Programme of Study: PPS of School of Chemistry (2014-2015)

Registered students: 2
OrientationAttendance TypeSemesterYearECTS
Quantum and Computational ChemistryCompulsory Course1110

Class Information
Academic Year2017 – 2018
Class PeriodWinter
Faculty Instructors
Weekly Hours3
Class ID
600108014
Course Type 2016-2020
  • Scientific Area
Course Type 2011-2015
Specific Foundation / Core
Mode of Delivery
  • Face to face
Digital Course Content
Prerequisites
General Prerequisites
Knowledge of principles of quantum and computational chemistry
Learning Outcomes
They will be able to compute and visualize the electriv, magnetic and spectroscopic properties of molecules
General Competences
  • Apply knowledge in practice
  • Retrieve, analyse and synthesise data and information, with the use of necessary technologies
  • Generate new research ideas
  • Advance free, creative and causative thinking
Course Content (Syllabus)
Calculation of electrical and magnetic properties of molecules. Calculation of electronic transitions, normal modes of vibration, NMR and other spectroscopic properties. Visualization of molecular structure, isosurfaces, normal modes of vibrations and spectroscopic data.
Keywords
Molecular orbital, Hartree-Fock, Population analysis
Educational Material Types
  • Notes
Use of Information and Communication Technologies
Use of ICT
  • Use of ICT in Course Teaching
  • Use of ICT in Laboratory Teaching
Description
Use of software for quantum - computational chemistry and molecular modeling
Course Organization
ActivitiesWorkloadECTSIndividualTeamworkErasmus
Seminars
Laboratory Work
Reading Assigment
Written assigments
Exams
Total
Student Assessment
Student Assessment methods
  • Written Exam with Extended Answer Questions (Summative)
  • Written Assignment (Summative)
  • Written Exam with Problem Solving (Summative)
Bibliography
Course Bibliography (Eudoxus)
Βιβλία από τη βιβλιοθήκη του Τμήματος
Additional bibliography for study
Books from Department's library
Last Update
02-11-2015