Boris Daniel
41 posts
@rgraucrespo @LatinXChem Specifically, the way we compute the Helmholtz free energy for the stable structures is by using the well know equation in statistical mechanics of delta_A = -kB * T * ln Z, where Z is the partition function, using the harmonic frequencies of phonons.
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@rgraucrespo @LatinXChem Sorry for the late response, I never got a notification. We are computing the free energy for the experimental geometries of the crystals, so the imaginary frequencies are not due to phase transitions but they are due to numerical error, which we are trying to eliminate.
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“Hi @LatinXChem, presenting my work "Free energy determination in molecular crystals using ab initio methods" #LatinXChem24 #LatinXChemComp #Comp149
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@RS_Chemist @LatinXChem We conclude that we can use our results as a benchmark for machine learning studies, because our calculations are consistent with the experimental observations that all polymorphs are stable at room temperature.
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@Boris_Daniel_G @LatinXChem Hi Boris,
Nice work! I was wondering what is your conclusion from the thermal analyses of the polymorphs?
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Hi @LatinXChem, presenting my work "Determinación de energía libre en cristales moleculares usando métodos ab initio" #LatinXChem23 #Comp161 #LatinXChemComp #Abinitio #vasp #periodic
#DFT
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Hi @LatinXChem, this is my work 'Decomposition mechanism of titanium compounds by radicals', #LatinXChem22 #LXChemComp #Comp117 #DFT #OH_radical #Titaniumcompounds
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@philosophybites Actually doing ethical acts. Theory is important but actual real world practice is more important. Even scientists at some point have to close the book and do the experiment.
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If the point of studying ethics at university was to become more ethical, what would be on the syllabus?
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@DavidGriscom Thanks for sharing this great quote, David...my condolences to you and the TMBS/MR crew...
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I’m still in shock from the sudden death of my dear brother and comrade Michael Brooks!!
Harvard College YDSA@HCYDSA
Words cannot describe what a devastating loss this is. There are seldom people who embody the word “solidarity” as much as Michael Brooks did. The compassion he had for others extended beyond age, geographic location, and background.
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I met Michael Brooks years ago when a friend of a friend put us in touch. He wanted to get a drink and pick my brain about media and he was so obviously brilliant and thoughtful and funny and wise in that one convo I remember saying, “You’re gonna be fine.” RIP.
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I can’t tell you how heartbroken I am. A beautiful and courageous human has passed on. I will miss him terribly.
Majority Report@majorityfm
Rest in power, @_michaelbrooks.
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“ Those in power can kill one, two, or three roses, but they will never be able to stop the coming of spring”
- Lula da Silva
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This year I met this young American, a journalist, who turned out to be a friend, who I thought that we would meet again. How is it possible? My heart and prayers go to his family and friends. May his passion for social justice be remembered and inspire people around the world.
The Michael Brooks Legacy Project@tmbsfm
Rest in power
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I don't know who needs to see this, but former President of Mexico Vicente Fox is available on Cameo for $255.
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Una modesta propuesta. Cortamos a la mitad el número de senadores y diputados y lo que ahorremos se va a las Artes.
Así tenemos más Patria y menos grilla.
(Esta consulta es decisiva: más de mil RTs lo hace ley. Dijo Yo. )
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