Molecular Modeling Basics

The "how to" of molecular modeling in education and research

Sunday, September 1, 2013

Online presentations: Intro to qualitative MO theory and Computational Organometallic Chemistry

Just came across these videos:

Wes Borden, University of North Texas
An Introduction to Qualitative Molecular Orbital Theory


Tom Cundari, University of North Texas
Computational Organometallic Chemistry
Posted by Jan Jensen at 09:09 0 comments
Email ThisBlogThis!Share to XShare to FacebookShare to Pinterest
Labels: online presentations

Computational Chemistry Highlights: August issue

The August issue of Computational Chemistry Highlights is out.

CCH is an overlay journal that identifies the most important papers in computational and theoretical chemistry published in the last 1-2 years. CCH is not affiliated with any publisher: it is a free resource run by scientists for scientists. You can read more about it here.

Table of content for this issue features contributions from CCH editors Steven Bachrach and Jan Jensen:

A grossly warped nanographene and the consequences of multiple odd-membered-ring defects

The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase is Insensitive to Formal Fluorination of the Ligand

Nonamethylcyclopentyl Cation Rearrangement Mysteries Solved

Interested in more? There are many ways to subscribe to CCH updates.

Posted by Jan Jensen at 08:34 0 comments
Email ThisBlogThis!Share to XShare to FacebookShare to Pinterest
Labels: Computational Chemistry Highlights
Newer Posts Older Posts Home
Subscribe to: Posts (Atom)

Pages

  • Home
  • Questions about the book
  • Errors in the book
  • Jan Jensen's CV
  • Computational Chemistry Daily

#compchem on Twitter

#compchem Tweets

The Book

cover
Review in Chemistry World
Review in ChemPhysChem
Review in J. Chem. Ed.
Review on Amazon.ca
Review on Amazon.com
The Electronic Color Supplement

About Me

Jan Jensen
View my complete profile

Posts by category: click to see posts on a particular subject

  • animating math (1)
  • avogadro (25)
  • biochemistry (10)
  • books (11)
  • ChemDoodle Web Components (4)
  • cheminformatics (3)
  • color figures from the book (27)
  • Computational Chemistry Highlights (77)
  • crosspost (2)
  • electrostatic potential maps (10)
  • epub (5)
  • excerpts from the book (5)
  • gamess (31)
  • GaussView (3)
  • general chemistry (13)
  • getting started (11)
  • inorganic chemistry (3)
  • intermolecular interactions (5)
  • interpreting results (8)
  • iPad (8)
  • jmol (29)
  • JSmol (4)
  • kids/public (12)
  • macmolplt (14)
  • molecular dynamics (1)
  • molecular workbench (22)
  • molecule calculator (7)
  • Nobel prize (4)
  • online presentations (15)
  • organic chemistry (14)
  • peer instruction (9)
  • physical chemistry (35)
  • presenting research (20)
  • python (5)
  • recruiting (2)
  • reviews (3)
  • sites of note (16)
  • software (8)
  • symmetry (2)
  • teaching molecular modeling (29)
  • thermodynamics (24)
  • transition metals (2)
  • transition state (12)
  • vibration (6)

Popular Posts

  • Some GAMESS input basics
  • Installing GAMESS on a linux PC
  • GAMESS, memory and parallel
  • A typical set of GAMESS calculations
  • Finding a transition state: an Sn2 reaction
  • Get a reaction: Intrinsic Reaction Coordinate
  • Complete basis set limit extrapolation
  • Tunneling and STM
  • Rotating molecules in PowerPoint
  • DFT-D, DFT-D2 and DFT-D3: Density functional dispersion correction

Search This Blog

Blog Archive

  • ►  2018 (10)
    • ►  October (1)
    • ►  September (1)
    • ►  August (1)
    • ►  July (1)
    • ►  June (1)
    • ►  May (1)
    • ►  April (1)
    • ►  March (1)
    • ►  February (1)
    • ►  January (1)
  • ►  2017 (13)
    • ►  December (1)
    • ►  November (1)
    • ►  October (1)
    • ►  September (1)
    • ►  August (1)
    • ►  July (1)
    • ►  June (1)
    • ►  May (1)
    • ►  April (1)
    • ►  March (1)
    • ►  February (1)
    • ►  January (2)
  • ►  2016 (17)
    • ►  December (1)
    • ►  November (1)
    • ►  October (1)
    • ►  September (1)
    • ►  August (1)
    • ►  July (1)
    • ►  June (1)
    • ►  May (3)
    • ►  April (2)
    • ►  March (1)
    • ►  February (3)
    • ►  January (1)
  • ►  2015 (19)
    • ►  December (1)
    • ►  November (2)
    • ►  October (1)
    • ►  September (2)
    • ►  August (2)
    • ►  July (1)
    • ►  June (2)
    • ►  May (2)
    • ►  April (1)
    • ►  March (1)
    • ►  February (1)
    • ►  January (3)
  • ►  2014 (27)
    • ►  December (5)
    • ►  November (5)
    • ►  October (2)
    • ►  September (2)
    • ►  August (2)
    • ►  July (1)
    • ►  June (1)
    • ►  May (1)
    • ►  April (1)
    • ►  March (1)
    • ►  February (1)
    • ►  January (5)
  • ▼  2013 (34)
    • ►  December (8)
    • ►  November (1)
    • ►  October (4)
    • ▼  September (2)
      • Online presentations: Intro to qualitative MO theo...
      • Computational Chemistry Highlights: August issue
    • ►  August (2)
    • ►  July (4)
    • ►  June (4)
    • ►  May (1)
    • ►  April (1)
    • ►  March (2)
    • ►  February (3)
    • ►  January (2)
  • ►  2012 (38)
    • ►  December (6)
    • ►  November (2)
    • ►  October (4)
    • ►  September (6)
    • ►  August (4)
    • ►  July (1)
    • ►  June (3)
    • ►  May (2)
    • ►  April (2)
    • ►  March (2)
    • ►  February (3)
    • ►  January (3)
  • ►  2011 (31)
    • ►  December (5)
    • ►  October (2)
    • ►  September (3)
    • ►  August (1)
    • ►  July (4)
    • ►  June (1)
    • ►  May (8)
    • ►  April (1)
    • ►  March (3)
    • ►  February (2)
    • ►  January (1)
  • ►  2010 (38)
    • ►  December (5)
    • ►  November (2)
    • ►  October (2)
    • ►  September (2)
    • ►  August (3)
    • ►  July (2)
    • ►  June (2)
    • ►  May (4)
    • ►  April (4)
    • ►  March (4)
    • ►  February (4)
    • ►  January (4)
  • ►  2009 (56)
    • ►  December (10)
    • ►  November (7)
    • ►  October (6)
    • ►  September (3)
    • ►  August (6)
    • ►  July (9)
    • ►  June (15)

Subscribe To MolModBasics

Posts
Atom
Posts
All Comments
Atom
All Comments

Subscribe via email

Enter your email address:

Delivered by FeedBurner

My Science Blog List

  • Henry Rzepa
    Mechanism of the dimerisation of Nitrosobenzene. - I am in the process of revising my annual lecture to first year university students on the topic of “curly arrows”. I like to start my story in 1924, whe...
    6 days ago
  • Computational Chemistry Highlights
    Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions - Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver (2024) Highlighted by Jan Jensen If you have very little data, the single most useful thing yo...
    3 weeks ago
  • Chemical Quantum Images
    Singlet-Triplet Energy Gaps in Planar Organic Chromophores - A new framework for tuning singlet-triplet (S1/T1) gaps based on electrostatic interactions of the transition density is developed. Three widely applicab...
    2 months ago
  • Noel O'Blog
    Post-hoc correction of generated representations - The performance of generative models based on SMILES is much improved compared to the early days when only 5-20% of the SMILES generated would be conside...
    2 years ago
  • Proteins and Wave Functions
    Computing Graph Edit Distance between two molecules using RDKit and Networkx - During a Twitter discussion Noel O'Boyle introduced me to Graph Edit Distance (GDE) as a useful measure of molecular similarity. The advantages over other...
    5 years ago
  • Computational Organic Chemistry
    dJ-DP4 and iJ-DP4: including coupling constants - I have written quite a number of posts on using quantum mechanics computations to predict NMR spectra that can aid in identifying chemical structure. Perha...
    5 years ago
  • Random Thoughts
    The SmartIR Gallery - Fig. 1: Thermal images in the Gallery Gallery is a tool within the SmartIR app for users to manage their own thermal images, temperature graphs, and othe...
    6 years ago
  • Alan Shusterman Lab
    Predicting NMR shifts for organoiodine compounds in Spartan - Shift prediction for RI (and ArI and I-anything) molecules is impossible using the 6-31G*basis set because these basis functions have not been defined for ...
    8 years ago
  • Computational Biochemistry
    Slides from my PhD defence - https://dl.dropboxusercontent.com/u/17435887/talks_and_posters/phd-def.pdf
    11 years ago
  • Signals Blog by Metamolecular
    Shorten Long IUPAC Chemical Names with this One Weird CSS Trick - Names that break page layouts can be tamed with some simple techniques.
    11 years ago
  • Python in Chemistry
    Howto figure out whether two lists have any elements in common - While working with FragIt I had to figure out whether two lists had some elements in common (it does not matter which!) and I came up with the following pi...
    11 years ago
  • Marcus D. Hanwell's Blog
    New Input Generator Framework in Avogadro 2 - Avogadro 1.x had quite a large number of input generators that came from very humble beginnings. They were designed to be easy to write, and to give a s...
    12 years ago

Links of note

  • Avogadro
  • blog of blogs
  • ChemTube3D
  • CompChemEd
  • Free Chemistry Animations
  • GAMESS
  • GAMESS discussion group
  • GAMESS input basics
  • Jmol
  • MacMolPlt
  • Marvin Sketch
  • Molecular Movies
  • Molecular Workbench
  • Molecules in Motion
  • PhET: Interactive Simulations
  • PubChem 2D Editor
  • What are proteins?

Followers