Top Tweets for #surfacehopping
Hi @LatinXChem, presenting my work ‘Quantum dynamics from classical trajectories’ at #LatinXChem24 #LatinXChemComp #comp004 #nonadiabatic #dynamics #surfacehopping #FSSH #NewtonX.
#Decoherence slows quantum transitions in #nonadiabatic #MolecularDynamics, as in #quantumZeno effect. Often the Zeno limit is not reached and transitions occur in the anti-Zeno regime. Can #SurfaceHopping reproduce both regimes?
https://t.co/K752BhdN9X @USCChemistry @JPC Letters
Today we had a most amazing pair of #sharkcakes, inspired by the SHARC package (https://t.co/ejnNLiyiZT) and the pysharc driver for #surfacehopping #nonadiabatic #dynamics, at @theo_chem.
The second week of the @NSF #CyberTraining #SummerSchool @UBChemistry continues with theory on #ExactFactorization and #SurfaceHopping by Prof. Seung Kuy Min and #handson with #pyUNIxMD code by Dr. Daeho Han
Our saga on the #DeinococcusRadiodurans #Phytochrome is still ongoing! Check out this 2-years long computational study on the photo-induced isomerization of the embedded chromophore! #Phytochrome #biliverdin #SurfaceHopping #Photoreceptors @MolecolabPisa https://t.co/Irt3skE52Z
Clockwise, or counterclockwise? Check out how the Hula-Twist motion dictates the biliverdin photo-induced isomerization in a phytochrome | ChemRxiv https://t.co/aK28XtDKTS #SurfaceHopping #phytochromes
Clockwise, or counterclockwise? Check out how the Hula-Twist motion dictates the biliverdin photo-induced isomerization in a phytochrome | ChemRxiv https://t.co/aK28XtDKTS #SurfaceHopping #phytochromes
How does theoretical chemistry simulate #photodynamics of transition metal complexes? In this perspective, find out about #wavepackets, #surfacehopping, #laserpulses and more from @theo_chem, @univienna, @dfg_public
Read it here #OpenAccess
https://t.co/l8V4PjRpAk
Wanna do the #surfacehopping #nonadiabatic #dynamics with the #neglectofbackreaction with #model or #atomistic #Hamiltonians or compare it with the regular surface hopping dynamics? Here is how - another recent #Libra tutorial: https://t.co/Yq9W1PPQpV
Need a bath in your #nonadiabatic #dynamics? Want to study #surfacehopping with #model #Hamiltonians? Here is how it all can be done with #Libra: https://t.co/qCTZv7v6vK A new tutorial to showcase these capabilities
Our work on comparative analysis of #surfacehopping methods (approaches to decoherence correction and thermal equilibration withing NBRA) is finally online. Congratulations, @mrbsmith58! And thank you for your commitment on it!
Finally generated a decent plot from my fewest switches surface hopping algorithm code! Close enough? Close enough!
#surfacehopping #quantumdynamics #compchem #chemistry
#IQFRPaper Coulomb Explosion Imaging for the Visualization of a Conical Intersection @unicomplutense @CienciasUAM https://t.co/gdkLg5gpJB #NonadiabaticProcesses #UltrafastDynamics #MethylHalides #StrongLaserFields #SurfaceHopping
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