Tim Schramm

Graduate Researcher in Computational Chemistry @GrimmeLab | M. Sc. @RWTH and with @mhg_group

[J. Am. Chem. Soc. @J_A_C_S]

A 100,000-Fold Increase in C–H Bond Acidity Gives Palladium a Key Advantage in C(sp3)–H Activation Compared to Nickel | Journal of the American Chemical Society @UniBonn @RutgersU @demyanpro @tkschramm https://t.co/vAT7TAa8G0

[Corin Wagen @CorinWagen]

The long-anticipated g-xTB paper was just released on ChemRxiv. g-xTB is the next semiempirical method from Grimme and co-workers at @UniBonn. (I've heard rumors about this work for almost two years.)

Here's some quick thoughts upon an initial read:

[Xiao Liu 刘虓 @XiaoLiu161147]

(1/n) Excited to share my work with @mhg_group & W. H. Green group @ MIT “Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics” published in @PCCP!
https://t.co/QSj9VUULHj

[Tim Schramm @tkschramm]

@J_A_C_S Grateful to @mhg_group and @james_shee for their invaluable guidance, and to the @Toste_Group for yet another great collaboration!

[Tim Schramm @tkschramm]

Just in time for 2025: Our new @J_A_C_S paper, introducing "regioisomeric engineering" for stabilizing multi-electron organic flow batteries via charge and spin density redistribution as tracked by DFT! #compchem

Read more: https://t.co/hP2iWb2u9p

[Alistair Sterling @ASterlingChem]

***We are hiring!***

My group is looking for a postdoc with comp chem experience to join us at @UTDallasChemBio from August '24.

You can find out more about the position and submit your application here: https://t.co/nIhXRTsxc7

Please share!

#compchem

[Felix Strieth-Kalthoff @felix_s_k]

📢PhD Position Alert📢
I'm on the lookout for PhD students to join my group @Uni_Wuppertal – please spread the word! And if you're a MSc student excited about digitizing (organic) chemistry labs, I'd love to hear from you! ➡️https://t.co/CtSUArPNf7
#PhDPostions #ChemTwitter

[Alistair Sterling @ASterlingChem]

In August I will be joining @UTDallasChemBio to start my research group! Thank you to many (@duarte_group , @EdAndersonGroup, @mhg_group, ...) for your support.

You can find out about my group's plans here: https://t.co/e1laumc1P2

More very soon...

@UT_Dallas @UTDScience

[Bannwarth Lab @BannwarthTC]

Checkout MolBar, a new molecular identifier capable of describing non-central stereoisomerism like axial chirality and metal complex diastereomers. https://t.co/S3QgC1YA7G

[James Shee @james_shee]

Nice to see our collaborative work designing new redox flow battery anolytes with @Toste_Group et al published in @J_A_C_S!

[Tim Schramm @tkschramm]

Looking forward to seeing Isomnium again in Aachen and Cologne😁 This time with the *newly formed* German metal crew @JosieHendrix18, missing the American Vikings, though😭🤘🏼

[Xiao Liu 刘虓 @XiaoLiu161147]

Deliberately wore my Insomnium band shirt for the new group pic, as a memento from the concert I attended with former group members, @tkschramm, @JosieHendrix18, and @james_shee. It's saddening that they're no longer with us, but I'll still carry on @mhg_group's metalhead spirit!

[Tim Schramm @tkschramm]

Go work with James! It‘s been a pleasure working and hanging out with him!

[James Shee @james_shee]

New lab website is online! https://t.co/HeWMRo1uVL Please share with prospective students and postdocs with interest and experience in quantum theory and code development. Multiple positions available over the next few years, starting July 1st! @ChemistryRice @RiceUniversity

[Martin Head-Gordon Group @mhg_group]

Check out this viewpoint from Martin, with John Herbert, @hphratchian, @thg_lab, @RommieAmaro, @A_Aspuru_Guzik, Roald Hoffman, @parishcarol, Christina Payne, and Troy Van Voorhis on inclusivity in science!

https://t.co/H45SaZQEj3

[nature @Nature]

Fifty years of research shows that abortion access is crucial for health care and important for equality https://t.co/vUd1SL6L8e

[Chris Smith @smithchemistry]

A rant: normally I am a mild and calm person, but there are moments of rage. The recent JACS retraction on hydroamination from the Michaelis lab is one of those moments.
https://t.co/NJAIxNJJsr
https://t.co/kY4MQUHXX5
1/

[Q-Chem @QChemSoftware]

Z Wong, T Schramm, M Loipersberger, M Head-Gordon, F Toste
"Revisiting the Bonding Model for Gold(I) Species: The Importance of Pauli Repulsion Revealed in a Gold(I)-Cyclobutadiene Complex"
DOI: https://t.co/yxhJVRBh3K
More on feature ALMO-EDA (https://t.co/nZVqwlPQPy)
#compchem

[Martin Head-Gordon Group @mhg_group]

Encountered unusual molecular connectivity lately? No problem for the @mhg_group! Check out our new work by @tkschramm and Matthias in collab with the @Toste_Group.

[Angewandte Chemie @angew_chem]

How can mindful color choices improve chemistry communication? Find out in our latest Viewpoint Article by @fcrameri and @chemzymes @tuBraunschweig @TUBerlin @CEEDOslo https://t.co/SR4Obc0z7H

[Bundeskanzler a.D. Olaf Scholz @KanzlerScholz]

Putin’s war must not be permitted to reopen old wounds. Reconciliation between Germany and Russia is an important chapter of history.
We stand with #Ukraine. And with the Russians who are courageously standing up for peace, freedom and human rights.

[Q-Chem @QChemSoftware]

A Zech, M Head-Gordon.
"Dissociation of HCl in water nanoclusters: An energy decomposition analysis perspective."
Phys. Chem. Chem. Phys., 2021, Adv Article
DOI:https://t.co/qwTynRIXvf
Q-Chem features used: ALMO-EDA (https://t.co/ja2f7TKMCu)
#compchem
#QChemCitings