Computational Chemistry for Organic Chemists
Beräkningskemi för organiska kemister

KAS002F, 7.5 högskolepoäng

Gäller från och med: Spring 2019
Beslutad av: Mats Ohlin
Datum för fastställande: 2018-09-24

Allmänna uppgifter

Avdelning: Centre for Analysis and Synthesis (CAS)
Kurstyp: Ren forskarutbildningskurs
Undervisningsspråk: English

Syfte

The aim of the course is to give deep knowledge in and broad understanding of computational chemistry and principles.

Mål

Kunskap och förståelse

För godkänd kurs skall doktoranden

• demonstrate understanding of and be able to describe methods available for computational chemistry
• demonstrate understanding of and be able to describe scope and limitations of different methods for computational chemistry

Färdighet och förmåga

För godkänd kurs skall doktoranden

• be able to describe and discuss orally and in writing computational chemistry methods
• be able to use computational chemistry software
• be able to plan, conduct, and evaluate computational chemistry experiments

Värderingsförmåga och förhållningssätt

För godkänd kurs skall doktoranden

• be able to value different computational chemistry approaches for addressing a given problem
• be able to judge the validity and quality of output from computational experiments
• be able to analyse his/hers views and arguments for the judgement of a computational chemistry method used and results obtained

Kursinnehåll

The aim of the course is to give practical knowledge about techniques for the calculation and visualization of the structure, conformation, activity and reactivity of small and medium-sized organic molecules, as well as of protein structures and homology models. The course will give an orientation about methods to calculate excited state energy potentials, electronic transitions and transition states. Computational chemistry methods, such as MM, QM, QM-MM, MD, Monte Carlo simulations, and DFT, will be discussed. The course content includes methods for conformational searches and structure-reactivity relationships. The student plans, performs, and evaluates individual computational projects in connection with their research project.

Kurslitteratur

Software and documentation for computational chemistry.

Kursens undervisningsformer

Undervisningsformer: Seminarier, övningar, projekt, litteraturkurs som självstudier

Kursens examination

Examinationsformer: Skriftlig rapport, inlämningsuppgifter
Betygsskala: Underkänd, godkänd
Examinator:

Antagningsuppgifter

Förkunskapskrav: Admitted as PhD student
Förutsatta förkunskaper: Basic organic chemistry (KOKA25 or correspodning similar courses) and physical chemistry (KFKA05 och KFKF01 or corresponding similar courses)
Urvalskriterier: None. All students are accepted.

Övrig information

Sufficient demand is five students

Kurstillfällesinformation

Kontaktinformation och övrigt

Kursansvariga: