I am looking for a motivated doctoral student to join my team at @ruhr-uni-bochum.de! If you are interested in organometallic catalysis and sustainable chemistry, have a look here: www.kofo.mpg.de/1098998/PhD-... More information on the Cramer group: forschung.ruhr-uni-bochum.de/en/hanna-hin...

Check out our latest publication with @guanqichem.bsky.social, now on @chemicalscience.rsc.org❗️The way a reaction rate changes with reaction energy can inform us of its synchronicity. Have a read! doi.org/10.1039/d6sc... #PhysicalOrganicChemistry #ComputationalChemistry

Identifying Quantum Tunneling at Ambient Temperature through Rate–Driving Force Responsiveness pubs.acs.org/jacsat/artic...

Identifying Quantum Tunneling at Ambient Temperature through Rate–Driving Force Responsiveness

Abstract. Quantum mechanical tunneling can strongly influence chemical reactivity, yet its experimental identification remains limited. Here we derive a ne

pubs.acs.org

I have an open position for a PhD student to start my research group at @ruhr-uni-bochum.de! If you are interested in organometallic catalysis, reaction mechanisms, and electronic structure theory, have a look here: jobs.ruhr-uni-bochum.de/jobposting/6...

PhD Student (m/f/x) in Organometallic Catalysis

jobs.ruhr-uni-bochum.de

Our new pre-print! Intrinsic reactivity can reveal mechanistic information. We present a new diagnostic principle for quantum tunneling, applicable at room temperature. When tunneling significantly contributes to reactivity, the rate-driving force sensitivity is expected to be significantly higher.

In the framework of intrinsic reactivity, dispersion is not "just another NCI", but rather a clean modulator that flattens rate-driving force responsiveness. Can be a synthetic strategy to stabilize the selectivity in substrates scope. Check the final version on Chem www.cell.com/chem/fulltex...

From absolute barriers to responsiveness: How London dispersion modulates kinetic-thermodynamic relationships

We show that London dispersion does more than lower reaction barriers: it reshapes how barriers respond to thermodynamic driving forces. By separating intrinsic reactivity from thermodynamic effects, ...

cell.com

We are looking for a PhD student/Postdoc🔥 not bound by any particular chemical transformation, yield, or selectivity, we aim to demonstrate concepts across flexible sets of reactions, ultimately generalize them into principles of reaction design. Please send application to: gqiu@kofo.mpg.de

We are looking for a PhD student/Postdoc🔥 not bound by any particular chemical transformation, yield, or selectivity, we aim to demonstrate concepts across flexible sets of reactions, ultimately generalize them into principles of reaction design. Please send application to: gqiu@kofo.mpg.de

Our new work! Beyond thermodynamic effects, we present a previously unrecognized dimension: dispersion also affects how sensitively reaction barriers respond to changes in thermodynamic driving force. With that, we got another intrinsic reactivity modulator in hand 🔥 chemrxiv.org/engage/chemr...

Very happy to share the latest publication with the Maseras group at @iciq.org! Interested in how DFT can be applied to ball-milling reactions? Exploring a rare divergence in outcome between ball milling and solution-phase reactions of C60... Read more here: www.cell.com/cell-reports...

Understanding the divergence in outcomes between mechanochemical and solution phase reactivity of fullerenes

Garcia-Padilla and Maseras computationally investigate the origin of the selectivity switch in the reaction of fullerene with cyanides in solution and under ball-milling conditions. The concentration ...

cell.com

Check our group's new pre-print🔥 A fully deductive model describing global rate-driving force relationships. NOT statistical fitting, and differs significantly from existing conceptual models😉 @garciapadilla.bsky.social deserves the highest credit! | ChemRxiv - go.shr.lc/3Q3EQka

Global Kinetic-Thermodynamic Responses: Derivation of a General Non-Linear Equation and Demonstrations on Chemical Reactions

How to accelerate a reaction has been a critical question in physical organic chemistry, eliciting multiple models describing the interplay between kinetics and thermodynamic driving forces. However, ...

go.shr.lc

a bottom-up way might be: enrich the extensiveness (alongside intensiveness) of authentic science grounded in conceptual coherence, bring more concrete known unknowns to forefront; gradually foster small (and more) ecosystems of such scientific values, letting pseudo-contextualization fade naturally

Eduardo Garcia-Padilla@garciapadilla.bsky.social · 2y ago

Definitely worth a read #ChemSky. How can we move away from the increasingly "ornate" pseudo-contextualisation of science?

Definitely worth a read #ChemSky. How can we move away from the increasingly "ornate" pseudo-contextualisation of science?

Thomas Group@spthomasgroup.bsky.social · 2y ago

A great read from Professor Antonio Togni on scientific communication. www.chimia.ch/chimia/artic...

pubs.acs.org/doi/10.1021/...

Exceptions, Paradoxes, and Their Resolutions in Chemical Reactivity

Progress in chemistry has primarily been framed through inductive processes, leading to the frequent emergence of exceptions and unexpected reactivities. These anomalies─ranging from surprising reacti...

pubs.acs.org