Mark E. CASIDA

workbook1.pdf

Les pages www de Mark E. Casida

https://sites.google.com/site/markcasida

Dernière mise à jour : 7 juin 2021 Cet page a grandement besoin d'une mise à jour. J'en fait lentement.

Horaire des réunions du groupe de Spectrométrie de masse, Interactions et Chimie Théorique (SITh) du DCM

Bienvenu à mes pages web. Vous trouverez ici des parties specifiques à la France (ou la francophonie) et des parties plutot orientées vers la comunauté scièntifique internationale. Ces dernières parties sont en anglais.

Welcome to my web pages. You will find parts which are oriented towards a French (or French speaking audience) and other parts oriented towards the international scientific community. These latter are in English.

TABLE DE MATIÈRES / TABLE OF CONTENTS

COMMENT TROUVER MON BUREAU / HOW TO FIND MY OFFICE

MY SCIENTIFIC RESEARCH

MON ENSEIGNEMENT

LIENS ET D'AUTRES INFORMATIONS UTILES / LINKS AND OTHER USEFUL INFORMATION

Liens universitaires et Grenoblois

Academic and civic links

Links and other information of interest to theoretical chemists

Réunions du Laboratoire de Chimie Théorique.

To help you become familiar with density-functional theory.

Some groups with which I am associated:

Pour aller à la page web de deMon@Grenoble, merci de cliquer sur l'image à droite.

To go to the deMon@Grenoble web page, please click on the image to the left.emploidutemps

Moi assis dans la sculpture par ma mère, Kati Casida, à Skjolden, Norvège.

Me seated in the sculpture by my mother, Kati Casida, in Skjolden, Norway.

Mark E. Casida

Professeur, chimie théorique

Laboratoire de Spectrometrie, Interactions et Chimie Théorique (SITh)

Département de Chimie Molécularie (DCM, UMR CNRS/UJF 5250)

Institut de Chimie Moléculaire de Grenoble (ICMG, FR2607)

Université Grenoble-Alpes

F-38041 Grenoble

FRANCE

https://sites.google.com/site/markcasida/home

Tel: 04.76.63.56.28 (from/de France)

011.33.4.76.63.56.28 (from/de Canada or/ou USA)

e-mail : mark.casida@univ-grenoble-alpes.fr

Secretaire/Secretary

Caroline BLUTEAU

e-mail: Caroline.Bluteau@univ-grenoble-alpes.fr

Tel: 04.76.51.46.76

COMMENT TROUVER MON BUREAU / HOW TO FIND MY OFFICE

Cliquer ici/ Click here

MY SCIENTIFIC RESEARCH

Short CV.
Current research interests.
Some research accomplishments.
Complete list of publications.
Invited and contributed talks.
Posters
Academic Family Tree (more for fun than for anything else)
Theses
Stagiaires

MON ENSEIGNEMENT

License 1 en chimie
- CHI 110 : Structure de la Matière
  - 2003-2004 : 2 CTD
  - 2004-2005 : 2 CTD
  - 2005-2006 : 3 CTD, 1 TP
  - 2006-2007 : 3 CTD
  - 2007-2008 : 1 CTD, 1 TP
  - 2008-2009 : 1 C
  - 2009-2010 : 1C
  - 2010-2011 : 1 C, 1 CTD, 1 TP
  - 2011-2012 : 1 TP
  - 2013-2014 : 1 CTD
  - 2014-2015 : 1 CTD
  - 2015-2016 : 1 CTDTP
- CHEM 110 Int : General Chemistry (Structure of Matter)
  - 2011-2012 : 1 C, 1 CTD
  - 2012-2013 : 1 C, 1 CTD, 2 TP
  - 2013-2014 : 1 C, 1 CTD, 1 CTDTP
  - 2014-2015 : 1C, 1 CTDTP
  - 2015-2016 : 1C, 1 CTD
- CHI 131 : General Chemistry (Structure of Matter)
  - 2016-2017 : 1 C, 1 CTD
  - 2017-2018 : 1C, 1 CTD, 1 CTDTP
- CHI 120 : Module Chimie Inorganique
  - 2004-2005 : C, 2 TD, 2 TP
  - 2005-2006 : C, 1 TD
  - 2006-2007 : C, 1 TD, 1 TP
  - 2007-2008 : C, 2 TD, 1 TP
  - 2008-2009 : C, 1 TD
  - 2009-2010 : C, 1 TD, 1 TP
  - 2010-2011 : C, 1 TD, 1 TP
  - 2011-2012 : C
  - 2012-2013 : C
  - 2013-2014 : C, 1 TD
  - 2014-2015 : C, 3 TD, 1 TP
  - 2015-2016 : C, 1 TP
- CHI 120 : Module chimie organique
  - 2011-2012 : 1 TD, 1 TP
  - 2012-2013 : 1 TD
  - 2013-2014 : 1 TD, 3 TP
  - 2014-2015 : 2 CTD, 1 TP
  - 2015-2016 : 1 CTD, 1 TP
- CHI 201 : Chimie Générale
  - 2016-2027 : 1 TD
  - 2017-2018 : 1 TD
- CHI 231 : General Chemistry
  - 2016-2017 : 1 TD, 1 TP
  - 2017-2018 : 1 TD, 1 TP
License 2 en chimie
- CHI 231
  - 2014-2015 : 1 TP
  - 2015-2016 : 1 TD, 1 TP
- CHI 305
  - 2016-2017 : 2 TD, 2 TP
  - 2017-2018 : 2 TD
- CHI 335
  - 2016-2017 : 1 TP
  - 2017-2018 : 1 TP
License 3 en chimie
- Chimie Physique Approfondie
  - 2001-2002 : C, 1/2
  - 2002-2003 : C, 1/2 TD
  - 2003-2004 : C, 1/2 TD
  - 2008-2009 : 2/5 C, 2/5 TD
  - 2009-2010 : 2/5 C, 2/5 TD
  - 2010-2011 : 2/5 C, 2/5 TD
  - 2011-2012 : 2/5 C, 2/5 TD
  - 2012-2013 : 2/5 C, 2/5 TD
  - 2013-2014 : 2/5 C, 2/5 TD
License 3 Physique Chimie
- Analyse Numérique
  - 2007-2008 : C, 3 TP
  - 2008-2009 : C, 3 TP
  - 2009-2010 : C, 3 TP
  - 2010-2011 : C, 2 TP
Masters 1 (M1)
- De la Molécule aux Hétérostructures
  - 2011-2012 : 1/2 C
  - 2012-2013 : 1/2 C
  - 2013-2014 : 1/2 C
  - 2014-2015 : 1/2 C
  - 2015-2016 : 1/2 C
Masters 2 (M2) en chimie physique (anciennement DEA de chimie physique)
- Module Chimie Théorique
  - 2001-2002 : 1/2 C
  - 2002-2003 : 1/2 C
  - 2003-2004 : 1/2 C
- TDDFT
  - Cours enseigné dans le cadre du Label National Chimie Théorique
  - 2007-2008 : 8h45 de cours
  - 2008-2009 : 10h00 de cours
  - 2010-2011 : 8h00 de cours
  - 2011-2012 : 8h00 de cours enseigné dans le cadre d'une école de nanotechnology à Rio de Janeiro (BRASSON)
  - 2012-2013 : 4h00 de cours enseigné dans le cadreu du Label à l'ENS de Lyon
- MBPT
  - Cours enseigné dans le cadre du Label National Chimie Théorique
  - 2009-2010 : 9h00 de cours

LIENS ET D'AUTRES INFORMATIONS UTILES / LINKS AND OTHER USEFUL INFORMATION

Liens universitaires et Grenoblois

Site officiel de la ville de Grenoble
- Articles dans La Liberation.
Site officiel de l'Université Joseph Fourier
Centre National de la Recherche Scientifique
Présentation du Laboratoire d'Etudes Dynamiques et Structurales de la Sélectivité LEDSS
CIMENT: Calcul Intensif, Modélisation, Expérimentation Numérique et Technologique.
Le 38 de Biologie et de Chimie (liste des seminaires)
Assistance Informatique Étudiant Grenoble Universités

Academic and civic links

Links and other information of interest to theoretical chemists

Sites for Some Quantum Chemistry Programs
- deMon User's homepage
- NWChem. A program aimed at a variety of calculations on massively parallel computers
- MolCas. A very good program for CASSCF and CASPT2 (as well as other types of) calculations.
  - Local documentation.
- ADF: The Amsterdam Density Functional Theory program
- AbInit: Formerly CORNING, a plane-wave DFT code, now open-source.
- Linux4Chemistry: Nikodem Kuznik's very nice tabulation of chemistry software that runs under Linux. Some for free, some not for free.
General Theoretical Chemistry
- Fundamental Physical Constants from NIST
- EMSL Gaussian Basis Set Order Form
- Computational Chemistry List
- NIST Chemistry WebBook
  - Links and other information of interest to theoretical chemists

- - Sites for Some Quantum Chemistry Programs
    - deMon User's homepage
    - NWChem. A program aimed at a variety of calculations on massively parallel computers
    - MolCas. A very good program for CASSCF and CASPT2 (as well as other types of) calculations.
      - Local documentation.
    - ADF: The Amsterdam Density Functional Theory program
    - AbInit: Formerly CORNING, a plane-wave DFT code, now open-source.
    - Linux4Chemistry: Nikodem Kuznik's very nice tabulation of chemistry software that runs under Linux. Some for free, some not for free.
  - General Theoretical Chemistry
  - "Free" Software
    - GNU software's copy left principle
    - Redhat Linux
    - The underground Beowulf page
    - Linux4Chemistry: Nikodem Kuznik's very nice tabulation of chemistry software that runs under Linux. Some for free, some not for free.
    - Chemspider: The free chemical data base of the Royal Society of Chemistry (RSC). I like that you can search for a molecule just be uploading an image file in, for example, JPG format. Amazing!
    - Examples of Chemistry Java Applets
      - Arvi Rauk and Rich Cannings's Simple Huckel Molecular Orbital Calculator
      - Stéphane Humbel's (HuLiS) Lewis embedded in the Hückel method
  - Some Nobel Prizes Given to Theoretical Chemists
    - 2013 Nobel Prize in Chemistry awarded "Martin Karplus, Michael Levitt and Arieh Warshel for the development of multiscale models for complex chemical systems".
    - 1998 Nobel Prize in Chemistry awarded "to Walter Kohn for his development of the density-functional theory and to John Pople for his development of computational methods in quantum chemistry."
    - 1992 Nobel Prize in Chemistry awarded to Rudolph A. Marcus "for his contributions to the theory of electron transfer reactions in chemical systems ."
    - 1981 Nobel Prize in Chemistry awarded to Kenichi Fukui and Roald Hoffmann "for their theories, developed independently, concerning the course of chemical reactions."
    - 1977 Nobel Prize in Chemistry awarded to Ilya Prigogine "for his contributions to non-equilibrium thermodynamics, particularly the theory of dissipative structures."
    - 1966 Nobel Prize in Chemistry awarded to Robert S. Mulliken "for his fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular orbital method."
    - 1954 Nobel Prize in Chemistry awarded to Linus Pauling " "for his research into the nature of the chemical bond and its application to the elucidation of the structure of complex substances".
  - Links to a Few Interesting Journals and Related Pages
    - Les collection numériques des Bibliothèques universitaires Grenoble Alpes
    - Web of Knowledge A great search engine for the literature.
    - Bibliothèque Numérique g@el
    - Current Contents Connect
    - J. Chem. Phys.
    - Physical Review A
    - Physical Review B
    - Physical Review Letters
    - Physical Chemistry Chemical Physics - A Journal of European Chemical Societies
    - Nature Nanotechnology
    - Photobiology Online
    - The way it was
    - The University of Grenoble Science Library On-Line
      - consultation en ligne des journaux
    - International Journal of Quantum Chemistry
    - Biophysical Society
      - Biophysics Textbook online
    - Women in theoretical/computational chemistry, material science, and biochemistry

Si vous avez rencontré des difficultés avec mes pages www, veuillez me contacter à Mark.Casida@univ-grenoble-alpes.fr.

Should you encounter difficulties with my web pages, please contact me at: Mark.Casida@univ-grenoble-alpes.fr.

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