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Quantemol molecules

 News

Quantemol chief scientist Professor Jonathan Tennyson elected as a fellow of the Royal Society.

The Royal Society summarized:
Professor Jonathan Tennyson FRS "Tennyson is distinguished for his fundamental work on the theory, calculation and application of molecular spectra, obtaining results of great importance in astronomy and planetary studies. His work with Miller, using first principles quantum mechanical calculations to assign an emission spectrum of H3+ in the Jovian ionosphere, led to a new observational handle which is still being actively pursued world-wide. Similar calculations led to a major break- through in understanding the spectra of water and the assignment of a very complicated spectrum of water recorded in sunspots, the detection of water in an extrasolar planet and the development of a comprehensive ab initio model for the system. Tennyson has also made major contributions to the theory and calculation of electron-molecule collision cross sections. He now leads a collaboration of several groups developing and using a world-leading R-matrix computer program; he developed and implemented a new algorithm which has revolutionised the scope of possible calculations."
Full details can be found here.

New Brochure & Price List now availiable here for download - Feb 2009
Quantemol Company Brochure (PDF) here
 Quantemol Feb 2009 Price List (PDF) here

Quantemol-N v3.5 Standard & Enterprise Editions released - Nov 2008
Screenshot: Quantemol-N 3.5 BEB ionisation cross-section
Screenshot: Quantemol-N 3.5 Enterprise edition batch facility

 New Features Added:
  • Calculates Binary Encounter Bethe (BEB) ionisation cross-sections automatically.
  • Examples Library Augmented - Over 30 example molecules in every distribution.
  • Quantemol-N now available in Enterprise and Standard editions for users who require the ability to run batch job (EE) or single job (SE) calculations.

Quantemol-N Version 3.4 released - Sept 2008
Screenshot Quantemol-N 3.4

 New Features Added:
  • Java swing GUI for the batch job facility
  • Batch job tutorial
  • Computation of polarisability

Quantemol-P released - June 2008
Screenshot Quantemol-P

 Applications:
  • Plasma reactors
  • Plasma assisted deposition
  • Deep reactive ion etch

 Quantemol-P simulates a variety of technical plasmas, including:
  • Plasma etch machines
  • Plug flow reactors
  • Continuously stirred tank reactors

 Features:
  • Large database of molecular data
  • Automatic chemistry generation
  • Easy to use graphical interface

Version 3.3 of Quantemol-N released - May 2008
Screenshot Quantemol-N 3.3 tutorial

 New Features Added:
  • Tutorial mode - A tutorial facility for new users has been added.
  • Batch jobs - An additional advanced feature, users can now prepare several inputs to be run as a batch job.

Version 3.1 of Quantemol-N released
Screenshot Quantemol-N

 Features:
  • Molecule visualisation
  • Interactive symmetry assignment tool
  • Elastic cross sections
  • Excitation and dissociation cross sections
  • Rates
  • Eigenphase sums
  • Resonance parameters

17 atom molecules are now possible

Neopentane graph

We have recently completed a calculation on Neopentane (or perhaps 2,2 dimethyl propane).  This molecule - displayed below - is the largest we have done.  We are however aiming higher and are rapidly moving into the realm of bio-molecules.

New molecular visualisation tool

Quantemol-N now contains a new molecule visualisation and symmetry assignment tool.  Generating a molecule and specifying its symmetry is no longer laborious process and is in fact fun!   Our system is demonstrated below for Neopentane.

Neopentane still


Quantemol-N now works on Windows
Screenshot Quantemol-N 3.0

Version 3.0 is our first version of Quantemol-N to run on Microsoft Windows as well as Linux.


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