Community hub
Recent from talks
Contribute something to knowledge base
Content stats: 0 posts, 0 articles, 0 media, 0 notes
Members stats: 0 subscribers, 0 contributors, 0 moderators, 0 supporters
Subscribers
Supporters
Contributors
Moderators
Hub AI
Quantemol AI simulator
(@Quantemol_simulator)
Hub AI
Quantemol AI simulator
(@Quantemol_simulator)
Quantemol
Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions. Since then Quantemol has widened to further types of simulation, with plasmas and industrial plasma tools, in Quantemol-VT in 2013 and launched in 2016 a sustainable database Quantemol-DB, representing the chemical and radiative transport properties of a wide range of plasmas.
The Quantemol-N software system has been developed to simplify use of UK R-matrix codes. It provides an interface for non specialists to perform ab initio electron-molecule scattering calculations. Quantemol-N calculates a variety of observables for electron molecule collisions including:
Quantemol-N is capable of tackling a variety of problems;
A study on the key benchmark molecule; water, gave results more accurate than obtainable experimentally (Faure et al. 2004).
Experimentally, there are problems measuring large cross sections at low angles; this applies to any molecule with a large dipole moment. Being a simulation, this is not a problem for Quantemol-N.
Quantemol-Electron Collisions is a python-based software enabling calculations of electron-molecule scattering cross sections using a suite of up to date R-matrix codes (UKRMol+) and other methods such as Binary Encounter Bethe (BEB) model, BEf- scaling and dissociative electron attachment cross-section estimation. It was launched in 2019 and its major differences from Quantemol-N are the use of UKRMol+ instead of UKRMol and utilising Molpro software for molecular target setups. These changes resulted in higher accuracy of calculations and improved usability as molecular geometry optimisation/generation and symmetry identification is performed by Molpro.
Quantemol-EC calculates a variety of observables for electron molecule collisions including:
In the same way as Quantemol-N, Quantemol-EC can be used for closed-shell and open-shell molecules, radicals, neutral and positively charged species.
Quantemol
Quantemol Ltd is based in University College London initiated by Professor Jonathan Tennyson FRS and Dr. Daniel Brown in 2004. The company initially developed a unique software tool, Quantemol-N, which provides full accessibility to the highly sophisticated UK molecular R-matrix codes, used to model electron polyatomic molecule interactions. Since then Quantemol has widened to further types of simulation, with plasmas and industrial plasma tools, in Quantemol-VT in 2013 and launched in 2016 a sustainable database Quantemol-DB, representing the chemical and radiative transport properties of a wide range of plasmas.
The Quantemol-N software system has been developed to simplify use of UK R-matrix codes. It provides an interface for non specialists to perform ab initio electron-molecule scattering calculations. Quantemol-N calculates a variety of observables for electron molecule collisions including:
Quantemol-N is capable of tackling a variety of problems;
A study on the key benchmark molecule; water, gave results more accurate than obtainable experimentally (Faure et al. 2004).
Experimentally, there are problems measuring large cross sections at low angles; this applies to any molecule with a large dipole moment. Being a simulation, this is not a problem for Quantemol-N.
Quantemol-Electron Collisions is a python-based software enabling calculations of electron-molecule scattering cross sections using a suite of up to date R-matrix codes (UKRMol+) and other methods such as Binary Encounter Bethe (BEB) model, BEf- scaling and dissociative electron attachment cross-section estimation. It was launched in 2019 and its major differences from Quantemol-N are the use of UKRMol+ instead of UKRMol and utilising Molpro software for molecular target setups. These changes resulted in higher accuracy of calculations and improved usability as molecular geometry optimisation/generation and symmetry identification is performed by Molpro.
Quantemol-EC calculates a variety of observables for electron molecule collisions including:
In the same way as Quantemol-N, Quantemol-EC can be used for closed-shell and open-shell molecules, radicals, neutral and positively charged species.