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Grimme Lab

@grimmelab.bsky.social

Development and application of efficient computational chemistry methods - based @unibonn.bsky.social. This account is managed by group members of Prof. Stefan Grimme.

14 Posts1767 Follower265 Folgt
Johannes Gorges@jogorges.bsky.social · 11mo ago

QCxMS2 can now also simulate CID mass spectra. Just published in #JASMS : doi.org/10.1021/jasms.5c00234 Grateful to my coauthors Stefan Grimme @grimmelab.bsky.social & Marianne Engeser @unibonn.bsky.social - this is the last project of my PhD and completes my work on QCxMS2! #MassSpec #compchem

Evaluation of the QCxMS2 Method for the Calculation of Collision-Induced Dissociation Spectra via Automated Reaction Network Exploration

Collision-induced dissociation mass spectrometry (CID-MS) is an important tool in analytical chemistry for the structural elucidation of unknown compounds. The theoretical prediction of the CID spectra plays a critical role in supporting and accelerating this process. To this end, we adapt the recently developed QCxMS2 program originally designed for the calculation of electron ionization (EI) spectra to enable the computation of CID-MS. To account for the fragmentation conditions characteristic of CID within the automated reaction network discovery approach of QCxMS2 we adapted the internal energy distribution to match the experimental conditions. This distribution can be adjusted via a single parameter to approximate various activation settings, thereby eliminating the need for explicit simulations of the collisional process. We evaluate our approach on a test set of 13 organic molecules with diverse functional groups, compiled specifically for this study. All reference spectra were recorded consistently under the same measurement conditions, including both CID and higher-energy collisional dissociation (HCD) modes. Overall, QCxMS2 achieves a good average entropy similarity score (ESS) of 0.687 for the HCD spectra and 0.773 for the CID spectra. The direct comparison to experimental data demonstrates that the QCxMS2 approach, even without explicit modeling of collisions, is generally capable of computing both CID and HCD spectra with reasonable accuracy and robustness. This highlights its potential as a valuable tool for integration into structure elucidation workflows in analytical mass spectrometry.

doi.org

Grimme Lab@grimmelab.bsky.social · 11mo ago

🚀 JCIM: "Chemical Space Exploration with Artificial Mindless Molecules" We present MindlessGen, an open-source tool for generating chemically diverse "mindless" molecules, and the MB2061 benchmark set with high-level reference data to test methods on unconventional systems. doi.org/10.1021/acs....

Chemical Space Exploration with Artificial “Mindless” Molecules

We introduce MindlessGen, a Python-based generator for creating chemically diverse, “mindless” molecules through random atomic placement and subsequent geometry optimization. Using this framework, we ...

doi.org

Marcel M@mrclmllr.bsky.social · last yr.

After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. 🔗 chemrxiv.org/engage/chemr... #compchem

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)

We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

chemrxiv.org

Thomas Froitzheim@thfroitzheim.bsky.social · last yr.

After almost 3 years of development with @grimmelab.bsky.social, a first preliminary version of our next-generation general extended Tight-Binding (g-xTB) is now on ChemRxiv! Catch the details at #WATOC: my talk (Thu Session B1) and Stefan’s talk (Thu Session A2). #compchem doi.org/10.26434/che...

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)

We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...

doi.org

Grimme Lab@grimmelab.bsky.social · last yr.

Have you ever wondered how accurate reference data for training ML models is? Check out the DipCONFS, a set of highly accurate conformational energies for nearly 1,000 dipeptide conformers, and the DipCONFL with ~30,000 high-quality DFT data points. pubs.acs.org/doi/full/10....

Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets

Simulating peptides and proteins is becoming increasingly important, leading to a growing need for efficient computational methods. These are typically semiempirical quantum mechanical (SQM) methods, ...

pubs.acs.org

Lisa Pecher@lisipea.bsky.social · last yr.

I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...

onlinelibrary.wiley.com

Jan@dermewes.bsky.social · last yr.

Congratulations @grimmelab.bsky.social for an impressive 6th place across all disciplines: topresearcherslist.com With #compchem (DFT-D) taking first place in chemistry, and Georg Kresse (VASP/PAW-PPs/DFT) taking the 2nd place (overall, 1st in physics), I'd say: DFT is winning science :)

World's Top 2% Scientists

Discover the world's leading researchers in Stanford University's Top 2% Scientists list, based on citation impact and bibliometric indicators.

topresearcherslist.com

Thomas Froitzheim@thfroitzheim.bsky.social · last yr.

Check out our new EEQBC model! It delivers accurate and robust atomic charges for all elements up to Z=103. By incorporating bond capacitors, we eliminate most artificial CT while preserving the simplicity and efficiency of classical charge equilibration: doi.org/10.26434/che... #compchem

The Bond Capacity Electronegativity Equilibration Charge Model (EEQBC) for the Elements Z=1–103

The accurate and efficient assignment of atomic partial charges is crucial for many applications in theoretical and computational chemistry, including polarizable force fields, dispersion corrections, a...

doi.org

Johannes Gorges@jogorges.bsky.social · last yr.

Our paper @grimmelab.bsky.social on QCxMS2 for the calculation of EI-MS was just accepted by @pccp.rsc.org Check out the final article: pubs.rsc.org/en/content/a... #CompChemSky #MassSpecSky

QCxMS2 – a program for the calculation of electron ionization mass spectra via automated reaction network discovery

We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulat...

pubs.rsc.org

Grimme Lab@grimmelab.bsky.social · last yr.

A unique opportunity to collaborate with our group, the Grimme lab, and Prof. Frank Neese’s department at MPI-KOFO! Join us in integrating our latest semiempirical method, g-xTB, into ORCA – unlocking access to even more molecular properties. 📈 Interested? Apply now! 📧 Please reshare this post 🚀

@orca-qc-official.bsky.social · last yr.

The ORCA team is looking for a postdoctoral fellow or Ph.D. student to work on XTB methodology jointly with the group of Prof. Stefan Grimme (University of Bonn).

FACCTs@faccts.de · last yr.

The quantum chemical prediction of EI-MS spectra is an important challenge. Check out @grimmelab.bsky.social's new preprint on their QCxMS2 program using ORCA's QM portfolio and NEB-TS infrastructure. doi.org/10.26434/che... #ORCAqc #ChemSky #CompChemSky #MassSpectrometry

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulat...

doi.org

Grimme Lab@grimmelab.bsky.social · last yr.

QCxMS2, the successor to QCxMS, is now available for calculating electron ionization mass spectra using quantum mechanical methods!

Johannes Gorges@jogorges.bsky.social · last yr.

QCxMS2 is here! Check out our next-generation mass spectra calculation program for EI-MS, based on automated reaction network discovery @grimmelab.bsky.social -preprint @chemrxiv.bsky.social doi.org/10.26434/che... -software available at github.com/grimme-lab/Q... #Massspec #Compchem

Jan@dermewes.bsky.social · 2y ago

Wave function methods like CC2/ADC(2) are accurate (also some DHDFs), but too slow to cover large search spaces in high throughout screenings. This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines (same for classic DA-TADF and INVEST emitters):

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Johannes Gorges@jogorges.bsky.social · 2y ago

If you are interested in computing supramolecular complexes, take a look at this article in @PCCP and see how well CREST and CENSO work for this challenging task: doi.org/10.1039/D2CP... @grimmelab.bsky.social #compchem

Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set

We introduce a set of 13 supramolecular complexes featuring diverse non-covalent interactions with heavy main group elements (Zn, As, Se, Te, Br, I), high charges (−2 up to +4), and large systems with...

doi.org

Jan@dermewes.bsky.social · 2y ago

Working with Stefan has always been an inspiring pleasure. It's particularly fascinating how naturally he navigates the manifold physics that govern chemistry, always on the look for a more elegant and efficient approximation. This award is well deserved! Congratulations @grimmelab.bsky.social!

ChemistryViews@chemistryviews.bsky.social · 2y ago

Stefan Grimme receives the 2025 Chemistry Europe Award! Learn more at https://buff.ly/3BXDVhO. #ChemistryAward #ChemistryEurope

Jan@dermewes.bsky.social · 2y ago

Take a look at Julius Kleine-Büning's work (from @grimmelab.bsky.social) work on ML-based corrections. IIRC, this massively improves the chemical shifts of 1H spectra. The software should be available online. pubs.acs.org/doi/abs/10.1...

Computation of CCSD(T)-Quality NMR Chemical Shifts via Δ-Machine Learning from DFT

NMR spectroscopy undoubtedly plays a central role in determining molecular structures across different chemical disciplines, and the accurate computational prediction of NMR parameters is highly desir...

pubs.acs.org