Applied Computational Chemistry

General information

SS2021, Molecular Modelling module

Type: Lecture, part of Master’s program in Chemistry / Physical Chemistry / Special lectures

Lecturer: Dr. Ganna (Anya) Gryn’ova

Language: English

SWS: 2

When: weekly on Tuesdays at 11:00-13:00

Where: due to COVID-19 measures until further notice the lectures are delivered online via heiConf.

Consultation: weekly on Fridays at 11:00-12:00 by appointment

Links: LSF, Moodle (including lecture slides and quiz answers)

Description

Applied Computational Chemistry special lecture course covers a broad range of modern computational techniques applied to solve diverse chemical problems, from catalyst design to nanoelectronics simulations.

Lecture schedule

13.04 | Introduction: What is and why study ACC

20.04 | Computational methods I – an overview: MM, MD, QC

27.04 | Computational methods II – wavefunction-based methods

04.05 | Computational methods III – density functional theory

11.05 | Modelling environmental effects: from 0K gas phase to real life; Quiz 1

18.05 | Chemical stability and reactivity; Aromaticity

25.05 | Effects in chemistry: qualitative view, energy decomposition analyses

01.06 | Open-shell systems: radicals, diradicals, ion radicals, carbenes

08.06 | Reaction mechanisms and reagent design

15.06 | Computational kinetics and catalysis

22.06 | Simulating extended and periodic systems; Quiz 2

29.06 | Computational materials science – surfaces, polymers, crystals

06.07 | Machine learning and high-throughput computations

13.07 | Paper presentations I

20.07 | Paper presentations II

Grade composition

  • Quiz 1 – 40%
  • Quiz 2 – 40%
  • Paper presentation – 20%

Late submissions will be penalised at a rate of 10% off the grade per each week of delay after the deadline.

Recommended literature

  • “Essentials of Computational Chemistry: Theories and Models” by Christopher Cramer.
  • “Computational Organic Chemistry” by Steven Bachrach.

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