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Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry

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Reposted

Jan H. Jensen @janhjensen.bsky.social · Feb 10

Associate Professor or DTU Tenure Track Assistant Professor in Chemistry - DTU Chemistry 🇩🇰 efzu.fa.em2.oraclecloud.com/hcmUI/Candid... #compchem

Candidates working within automatization, .... and application of ML in chemistry are particularly encouraged to apply.

The Technical University of Denmark (DTU) offers the opportunity to build a research group in advanced and applied chemistry at an internationally esteemed department with an excellent infrastructure.

efzu.fa.em2.oraclecloud.com

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Feb 6

We separated the partition function, showing how internal energy emerges from translational, rotational, and vibrational degrees of freedom. Then, we derived the translational partition function straight from the solution of Schrödinger's equation for the particle in a box. youtu.be/ekG_7mUenWA

Statistical Mechanics 5_2

Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Feb 4

Thanks, Jean-Philip!

profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Feb 3

Pumped about #MachineLearning the adaptive exact exchange admixture in hybrid #DFT approximations: It can even cure the infamous spin-gap problem (see below). Just out in @ScienceAdvances with D Khan, A Price, B Huang and M Ach! @uoft.bsky.social #CompChem www.science.org/doi/10.1126/...

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Reposted

Jan H. Jensen @janhjensen.bsky.social · Feb 3

Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem

Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deep...

doi.org

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Feb 3

😀 yes, but maybe it's already unique with even fewer properties?

profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

Thanks, do you know of any studies that have already assessed their effectiveness? And should we be devising drugs that inhibit glutamine synthesis in the body?

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

fully agreed, in order to mimic multiple properties _and_ size (or weight) the likelihood for another system to match water would be zero. My question would be: How many (and which) properties does it take?

New Study Confirms that Cancer Cells Ferment Glutamine

profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

Looking for some biochemists! I'm really intrigued by this. Could it really be true, or is it a hoax? Do I get it right that this could be a worthwhile strategy to combat cancer? www.youtube.com/watch?v=KjdA...

YouTube video by Talking Cancer With Professor Thomas Seyfried

www.youtube.com

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

4/n One could certainly argue that all compounds are represented as discrete and distinct points in Hilbert space. Unfortunately, I have no idea what this implies in terms of philosophy! But maybe you can help, or some philosopher on bsky.social who's interested in this ...

a man in a suit and tie is covering his mouth with his hands and making a funny face .

ALT: a man in a suit and tie is covering his mouth with his hands and making a funny face .

media.tenor.com

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

3/n the nature of the property also matters: Is it a scalar, a tensor, or a field? The electron charge density for example is, by virtue of Hohenberg Kohn, in a unique 1-to-1 relationship with Psi, thereby implying that no other compound B will exhibit the same electron density as compound A.

profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

2/n This is not uncommon, the energy for example (O_1 = H), is often (near-)degenerate in chemical space. However, afaik the likelihood for this to happen for one, or n, properties, is neither understood nor studied enough. I'd guess it decays rapidly with n even for generous error margins ...

Statistical Mechanics Lec 3_2

profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 31

1/n Within some error margin, two compounds A and B can, by coincidence, exhibit the same property P_1 if their QM expectation values of the operator of P_1 happens to be sufficiently close, i.e. it is not necessarily true that <Psi_A | O_1 | Psi_A> != <Psi_B | O_1 | Psi_B>.

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 28

Entropy 🌪️📷 We discuss the relation of entropy S to disorder W, S = kln(W), k being Boltzmann's constant. Thanks to Stirling, this simplifies to S = kln(N) for N equally likely states! What impact of order on chemistry ⚗️ ! Watch here: youtu.be/K_sBgM0oMAg?...
@uoft.bsky.social @chemuoft.bsky.social

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 24

Just dropped my latest #StatisticalMechanics lecture on YouTube! 🔥 I explore how the thermodynamics of work and heat align with the statistical mechanical view. Check the fascinating consistency between macro and micro worlds. Watch now: youtu.be/Zt4G0VLSx9A #Thermodynamics #Physics #Education #UofT

Alchemical harmonic approximation based potential for iso-electronic diatomics: Foundational baseline for Δ-machine learning

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 22

New #COMPCHEM frontiers: Universal Alchemical Harmonic Approximation (AHA) based potentials seamlessly transmutate chemical composition. We demonstrate AHAs applicability as a foundational baseline for Delta #MachineLearning across chemical compound space. 📷 doi.org/10.1063/5.02...

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic dist

doi.org

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profvlilienfeld.bsky.social @profvlilienfeld.bsky.social · Jan 21

Unlock #StatisticalMechanics 101: internal energy, showcasing the partition function of the ideal gas, and then revealing the magic behind calculating pressure. Watch now: youtu.be/3hW33VjI_CY?... #Physics #Thermodynamics #Education @uoft.bsky.social @chemuoft.bsky.social

Statistical Mechanics Lec 3_1