Latest posts
Computational and Quantum Chemistry
22 Sept, 10:11
With the consolidation of commercial 2D molecular drawing tools, good independent alternatives to ChemDraw are becoming increasingly scarce. Free and open-source alternatives are even rarer.🧪 Ketcher is one of the most promising exceptions.It is: • 🆓 Free • 🔓 Open source • 🧰 Feature-rich • 🌐 Browser-based — no installation requiredKetcher is a capable 2D chemical structure editor for molecules and reactions, and because it is open source and web-based, it can also be integrated into teaching platforms, databases, electronic notebooks, and other cheminformatics tools.A very interesting option for researchers, teachers, students, and developers looking for a modern alternative outside the commercial ChemDraw ecosystem.💻 Repository: https://github.com/epam/ketcher🚀 Try it online: https://lifescience.opensource.epam.com/KetcherDemoSA/index.htmlGitHubGitHub - epam/ketcher: Web-based molecule sketcherWeb-based molecule sketcher. Contribute to epam/ketcher development by creating an account on GitHub.Computational and Quantum Chemistry
19 Sept, 09:56
Do you calculate isotope effects using electronic structure calculations? The program PyQuiverHS uses a browser-based workflow to make IE calculations easy.📄Read the paper (open access): https://onlinelibrary.wiley.com/doi/10.1002/poc.70099 🌐Try PyQuiverHS: https://www.isotope-effects.com/Wiley Online LibraryPyQuiverHS: A Web Tool for Computing Isotope EffectsPyQuiverHS has been developed as a freely available and open-source web tool, hosted at www.isotope-effects.com for calculating variable-temperature kinetic and equilibrium isotope effects with Bigel...Computational and Quantum Chemistry
17 Sept, 10:27
🚨 Exciting ORCA news! After talking directly with the ORCA developers at a conference, we have some exciting updates for the very near future: 🧪 ORCA 7 — expected before Christmas! ⚡️ GPU support is coming! ORCA has partnered with NVIDIA to bring GPU acceleration to the software. It won't be part of ORCA 7 yet, but it is officially on the way. 💻 SURFF — the new force field developed by the ORCA team — according to the developers, is more accurate than any force field currently available, while also being remarkably fast. With SURFF, it is now possible to run simulations involving millions of atoms in just minutes on a personal computer. Very exciting developments are coming to the ORCA ecosystem!Computational and Quantum Chemistry
14 Sept, 14:19
https://cen.acs.org/synthesis/finally-chemists-wrangle-hydrogen-radical/104/web/2026/09?sc=260914_sc_eng_bs_cenChemical & Engineering NewsFinally, chemists wrangle the hydrogen radical in synthesis‘This tiny, beautiful element,’ now accessible with mild conditions, can reduce organic moleculesComputational and Quantum Chemistry
9 Sept, 07:51
https://www.chemistryworld.com/news/one-electron-bonds-may-be-more-common-than-chemists-thought/4023813.articleChemistry WorldOne-electron bonds may be more common than chemists thoughtResearchers identify one-electron behaviour in systems traditionally described as covalent, ionic and dative bondingComputational and Quantum Chemistry
8 Sept, 07:51
💧 𝗙𝗨𝗡 𝗙𝗔𝗖𝗧 𝗢𝗙 𝗧𝗛𝗘 𝗗𝗔𝗬 — Molecular SimulationA seemingly tiny 10 × 10 × 10 nm³ box of liquid water already contains about 33,400 H₂O molecules — just over 100,000 atoms.ρ ≈ 1 g·cm⁻³ V = (10⁻⁶ cm)³ = 10⁻¹⁸ cm³ N ≈ (10⁻¹⁸ g / 18.0 g·mol⁻¹) × 6.022 × 10²³ mol⁻¹ N ≈ 3.35 × 10⁴ moleculesSo a simulation box that looks microscopic on the nanometre scale can already cross the 10⁵-atom threshold before adding any solute, ions, membrane, or other components.A useful scale check for explicit-solvent molecular dynamics.Computational and Quantum Chemistry
7 Sept, 07:31
https://www.youtube.com/watch?v=4HjqXlz_mEoComputational and Quantum Chemistry
3 Sept, 20:54edited
Is ORCA getting GPU support soon? It seems yes.
Computational and Quantum Chemistry
3 Sept, 20:12
New ECCE Version available:The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") is a graphical user interface, scientific visualization toolkit, and data management framework for setting up, running, and analyzing computational chemistry calculations.https://github.com/FriendsofECCE/ECCEGitHubGitHub - FriendsofECCE/ECCE: The purpose of this repo is to allow continued development of the Extensible Computational Chemistry…The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL - FriendsofECCE/ECCEComputational and Quantum Chemistry
2 Sept, 20:19
https://www.youtube.com/watch?v=KooiB7N9DOAYouTubePySCF: The Python Based Simulations of Chemistry Framework- Qiming Sun | SciPy 2022PySCF (www.pyscf.org) is a Python package targeting at the challenge of quantum chemistry simulations. We will demonstrate how to utilize the power of heterogeneous computing, parallel computing, data-driven toolkits with PySCF in quantum chemistry research…Computational and Quantum Chemistry
31 Aug, 08:05
https://www.microsoft.com/en-us/research/blog/broadening-access-to-skala-creates-a-faster-path-to-predictive-dft/?user_id=681ebe26a9e13817f7a6fea9&sn_type=LINKEDIN&cpost_id=6a94cfc0dff925cdd516d329&post_id=100011120139000&asset_id=ADVOCACY_205_6a91a49a3fe0ee4c6fa0b402Microsoft ResearchBroadening access to Skala creates a faster path to predictive DFTSkala 1.1, the updated deep-learning exchange-correlation functional from Microsoft Research, provides greater accuracy, expanded accessibility across the computational chemistry ecosystem, and a living benchmark to track computational performance.Computational and Quantum Chemistry
28 Aug, 08:16
https://www.chemistryworld.com/news/fully-nitrated-benzene-sets-explosive-record/4015423.articleChemistry WorldFully nitrated benzene sets explosive recordNitro-nitroaminobenzene is the organic compound with the largest detonation energy release yetComputational and Quantum Chemistry
26 Aug, 08:18
PyFock - An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilationhttps://pyfock.bragitoff.com/Read the paper: https://pubs.acs.org/jpcafh/article/doi/10.1021/acs.jpca.6c03727/5298372/PyFock-A-Just-In-Time-Compiled-Gaussian-Basis-DFTBragitoffPyFock - Pure Python Quantum ChemistryA pure Python Gaussian basis DFT code with GPU acceleration. 100% Python, up to 900× GPU speedup, easy installation.Computational and Quantum Chemistry
25 Aug, 11:16
https://www.chemistryworld.com/opinion/do-isolated-molecules-have-structure/4024052.articleChemistry WorldDo molecules really have shapes?If quantum mechanically described superposition states exist, can a molecule truly have a shape?Computational and Quantum Chemistry
24 Aug, 14:51
Computational and Quantum Chemistry
24 Aug, 12:14
OPEN ACCESShttps://www.nature.com/articles/s41467-026-77099-7?utm_source=chatgpt.comNatureExploring the chemical space of transition-metal cluster thermodynamics via automated first-principles calculations and machine…Nature Communications - The chemical space of transition-metal clusters is complex and challenging to explore. Here, the authors combine automated first-principles calculations and machine-learning...Computational and Quantum Chemistry
19 Aug, 18:03
ORCA (FACCTs & Max-Planck-Institut für Kohlenforschung) is a powerful quantum chemistry engine, valued for its wide range of methods, outstanding efficiency, and robustness.But modern computational workflows and Agentic AI need more than scientific breadth. They also need software that can be controlled, interpreted, and integrated programmatically.At this point, we can say: ORCA is ready!Over the past few years, ORCA's ecosystem has evolved rapidly, introducing key features such as:Machine-readable JSON output, providing structured results that can be used directly by scripts, workflow engines, and AI agents.The ORCA Python Interface (OPI), providing Python-native control for building and automating computational workflows.And extensive online documentation and tutorials, providing the knowledge layer that helps users and AI agents understand ORCA's capabilities, select andlnkd.inLinkedInThis link will take you to a page that’s not on LinkedInComputational and Quantum Chemistry
19 Aug, 07:13
https://www.chemistryworld.com/news/uranium-complex-smashes-record-for-consecutive-bonds-between-atoms/4024012.article?utm_campaign=cw_shared&utm_medium=app&utm_source=whatsappChemistry WorldUranium complex smashes record for consecutive bonds between atomsLinear complex is the first all-metal compound to have more than two triple bonds in a rowComputational and Quantum Chemistry
18 Aug, 08:34
Fun Fact of the DayThe “negative frequency” printed for a transition state is not really a vibration with a negative physical frequency. At a first-order saddle point, the Hessian has one negative eigenvalue; because the harmonic relation is effectively ω² ∝ curvature, that mode has an imaginary ω, and quantum-chemistry programs conventionally display it as a negative wavenumber. That is why the important transition-state check is not merely “one negative number,” but whether the corresponding eigenvector actually follows the intended reaction coordinate.Computational and Quantum Chemistry
17 Aug, 08:24
https://pubs.acs.org/jpcafh/article/129/5/1459/3647735/Introducing-GPU-Acceleration-into-the-Python-BasedACS PublicationsIntroducing GPUAbstract. We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides
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