Publication date
September 2020
DOIAbstract
Code to reproduce results of paper "Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Code to reproduce results of paper "Representing Molecular Ground and Excited Vibrational Eigenstates with Nuclear Densities obtained from Semiclassical Initial Value Representation Molecular Dynamics
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics w...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
Code to reproduce the results in "Representing Molecular Ground and Excited Vibrational Eigenstates ...
Part of the Chemistry Commons This Article is brought to you for free and open access by the Departm...
We present in detail and validate an effective Monte Carlo approach for the calculation of the nucle...
Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical...
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introd...
Semiclassical Initial Value Representaiton (SCIVR) molecular dynamics has been known since a long ti...
International audienceWe have demonstrated the use of ab initio molecular dynamics (AIMD) trajectori...
Semiclassical molecular dynamics has long been known to be able to calculate accurately vibrational ...
Semiclassical molecular dynamics is a rigorous approximation to quantum dynamics obtained from the e...
Semiclassical Vibrational Spectroscopy with approximate Hessians: Application to 46 atoms molecul
The efficient and accurate calculation of molecular vibrational energies has stimulated the developm...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics w...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
Code to reproduce the results in "Representing Molecular Ground and Excited Vibrational Eigenstates ...
Part of the Chemistry Commons This Article is brought to you for free and open access by the Departm...
We present in detail and validate an effective Monte Carlo approach for the calculation of the nucle...
Accurate interpretation of molecular vibrational spectroscopic signals is key to understand chemical...
A machine learning algorithm for partitioning the nuclear vibrational space into subspaces is introd...
Semiclassical Initial Value Representaiton (SCIVR) molecular dynamics has been known since a long ti...
International audienceWe have demonstrated the use of ab initio molecular dynamics (AIMD) trajectori...
Semiclassical molecular dynamics has long been known to be able to calculate accurately vibrational ...
Semiclassical molecular dynamics is a rigorous approximation to quantum dynamics obtained from the e...
Semiclassical Vibrational Spectroscopy with approximate Hessians: Application to 46 atoms molecul
The efficient and accurate calculation of molecular vibrational energies has stimulated the developm...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
Nuclear dynamics is incorporated into an efficient density matrix formalism of electronic dynamics w...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
We have demonstrated the use of ab initio molecular dynamics (AIMD) trajectories to compute the vibr...
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