{"id":40843,"date":"2022-04-22T13:22:42","date_gmt":"2022-04-22T11:22:42","guid":{"rendered":"https:\/\/www.h-its.org\/de\/?post_type=hits-teaching&p=40843"},"modified":"2022-04-22T13:22:43","modified_gmt":"2022-04-22T11:22:43","slug":"applied-computational-chemistry","status":"publish","type":"hits-teaching","link":"https:\/\/www.h-its.org\/de\/teachings\/applied-computational-chemistry\/","title":{"rendered":"Applied Computational Chemistry"},"content":{"rendered":"\n

General information<\/h3>\n\n\n\n

SS2023<\/strong>, Molecular Modelling module<\/p>\n\n\n\n

Type<\/strong>: Lecture, part of Master’s program in Chemistry \/ Physical Chemistry \/ Special lectures<\/p>\n\n\n\n

Lecturer<\/strong>: Dr. Ganna (Anya) Gryn’ova<\/p>\n\n\n\n

Language<\/strong>: English<\/p>\n\n\n\n

SWS<\/strong>: 2<\/p>\n\n\n\n

When<\/strong>: weekly on Tuesdays at 11:00-13:00<\/p>\n\n\n\n

Where<\/strong>: kHS INF252<\/p>\n\n\n\n

Consultation<\/strong>: weekly on Fridays at 11:00-12:00 by appointment<\/p>\n\n\n\n

Links<\/strong>: LSF<\/a>, Moodle<\/a> (including lecture slides and quiz answers)<\/p>\n\n\n\n

Description<\/h3>\n\n\n\n

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.<\/p>\n\n\n\n

Lecture schedule<\/h3>\n\n\n\n

18.04 | Introduction: What is and why study ACC<\/p>\n\n\n\n

25.04 | Computational methods I \u2013 an overview: MM, MD, QC<\/p>\n\n\n\n

02.05 | Computational methods II \u2013 wavefunction-based methods<\/p>\n\n\n\n

09.05 | Computational methods III \u2013 density functional theory<\/p>\n\n\n\n

16.05 | Modelling environmental effects: from 0K gas phase to real life<\/p>\n\n\n\n

23.05 | Machine learning and high-throughput computations<\/p>\n\n\n\n

30.05 | Chemical stability and reactivity; Aromaticity<\/p>\n\n\n\n

06.06 | Simulating extended and periodic systems; Quiz 1<\/strong><\/p>\n\n\n\n

13.06 | Effects in chemistry: qualitative view, energy decomposition analyses<\/p>\n\n\n\n

20.06 | Computational materials science \u2013 surfaces, polymers, crystals<\/p>\n\n\n\n

27.06 | Open-shell systems: radicals, diradicals, ion radicals, carbenes<\/p>\n\n\n\n

04.07 | Reaction mechanisms and reagent design<\/p>\n\n\n\n

11.07<\/s><\/p>\n\n\n\n

18.07 | Computational kinetics and catalysis; Quiz 2<\/strong><\/p>\n\n\n\n

25.07 | Paper presentations<\/p>\n\n\n\n

Practicum schedule<\/h3>\n\n\n\n

17.05 | Practicum 1: Molecular modelling<\/p>\n\n\n\n

21.06 | Practicum 2: Materials modelling<\/p>\n\n\n\n

19.07 | Practicum 3: Machine learning<\/p>\n\n\n\n

Grade composition<\/h3>\n\n\n\n
  • Quiz 1 \u2013 40%<\/em><\/li>
  • Quiz 2 \u2013 40%<\/em><\/li>
  • Paper presentation \u2013 20%<\/em><\/li><\/ul>\n\n\n\n

    Late submissions will be penalised at a rate of 10% off the grade per each week of delay after the deadline.<\/p>\n\n\n\n

    Recommended literature<\/h3>\n\n\n\n
    • „Essentials of Computational Chemistry: Theories and Models\u201d by Christopher Cramer.<\/li>
    • „Computational Organic Chemistry\u201d by Steven Bachrach.<\/li><\/ul>\n","protected":false},"author":113,"featured_media":45288,"template":"","hits-research-group":[1410],"class_list":["post-40843","hits-teaching","type-hits-teaching","status-publish","has-post-thumbnail","hentry","hits-research-group-computational-carbon-chemistry"],"acf":[],"yoast_head":"\nApplied Computational Chemistry - HITS gGmbH<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.h-its.org\/de\/teachings\/applied-computational-chemistry\/\" \/>\n<meta property=\"og:locale\" content=\"de_DE\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Applied Computational Chemistry - HITS gGmbH\" \/>\n<meta property=\"og:description\" content=\"General information SS2023, Molecular Modelling module Type: Lecture, part of Master’s program in Chemistry \/ Physical Chemistry \/ Special lectures Lecturer: Dr. ...\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.h-its.org\/de\/teachings\/applied-computational-chemistry\/\" \/>\n<meta property=\"og:site_name\" content=\"HITS gGmbH\" \/>\n<meta property=\"article:modified_time\" content=\"2022-04-22T11:22:43+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.h-its.org\/de\/wp-content\/uploads\/sites\/2\/2022\/04\/ACC_logo.png\" \/>\n\t<meta property=\"og:image:width\" content=\"840\" \/>\n\t<meta property=\"og:image:height\" content=\"564\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/png\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Gesch\u00e4tzte Lesezeit\" \/>\n\t<meta name=\"twitter:data1\" content=\"1\u00a0Minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/teachings\\\/applied-computational-chemistry\\\/\",\"url\":\"https:\\\/\\\/www.h-its.org\\\/de\\\/teachings\\\/applied-computational-chemistry\\\/\",\"name\":\"Applied Computational Chemistry - 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