ORNL_AISD-Ex: Quantum chemical prediction of UV/Vis absorption spectra for over 10 million organic molecules
Oak Ridge National Laboratory has released unprecedented UV–vis spectral datasets for over 10 million organic molecules, substantially enriching reference data for benchmarking electronic-structure methods and excited-state protocols beyond standard small test sets.
https://doi.ccs.ornl.gov/dataset/13423cfb-df80-541c-a3d9-a2f042fbe507
Oak Ridge National Laboratory has released unprecedented UV–vis spectral datasets for over 10 million organic molecules, substantially enriching reference data for benchmarking electronic-structure methods and excited-state protocols beyond standard small test sets.
https://doi.ccs.ornl.gov/dataset/13423cfb-df80-541c-a3d9-a2f042fbe507
❤9
OpenAlex
All the world's research, connected and open.
Inspired by the Library of Alexandria, we catalog 474 million scholarly works, linking them to authors, institutions, funders, and more—all fully open.
https://openalex.org
All the world's research, connected and open.
Inspired by the Library of Alexandria, we catalog 474 million scholarly works, linking them to authors, institutions, funders, and more—all fully open.
https://openalex.org
❤11
ioChem-BD 4.0 is released (free plan available)
ioChem-BD is the solution to the many problems encountered in performing computational chemistry and materials science discovery research projects. The platform helps you to manage the data produced, analyse the output files and understand the results of your research, and eventually to publish your datasets. The ioChem-BD platform is made to be the daily workspace for your group research activities.
In addition to its main features, ioChem-BD has introduced new developments that incorporate improvements in computational chemistry data management and introduce tools for team members' data administration. These enhancements are part of the premium+ version, offering an advanced solution for managing and analyzing your research data more effectively.
https://www.iochem-bd.com
ioChem-BD is the solution to the many problems encountered in performing computational chemistry and materials science discovery research projects. The platform helps you to manage the data produced, analyse the output files and understand the results of your research, and eventually to publish your datasets. The ioChem-BD platform is made to be the daily workspace for your group research activities.
In addition to its main features, ioChem-BD has introduced new developments that incorporate improvements in computational chemistry data management and introduce tools for team members' data administration. These enhancements are part of the premium+ version, offering an advanced solution for managing and analyzing your research data more effectively.
https://www.iochem-bd.com
❤4🤔2
Fun Fact of the Day
Today is Ludwig Boltzmann birthday (born 20 Feb 1844).
Boltzmann’s constant k_B is what turns “counting microstates” into measurable thermodynamics; in practice, it’s also what makes β = 1/(k_B T) the natural knob controlling the balance between energy minimization and entropy in statistical ensembles, exactly the tradeoff you implicitly navigate when interpreting free-energy surfaces from simulation.
Today is Ludwig Boltzmann birthday (born 20 Feb 1844).
Boltzmann’s constant k_B is what turns “counting microstates” into measurable thermodynamics; in practice, it’s also what makes β = 1/(k_B T) the natural knob controlling the balance between energy minimization and entropy in statistical ensembles, exactly the tradeoff you implicitly navigate when interpreting free-energy surfaces from simulation.
❤10
Forwarded from PhDFinder
📢 France – PhD in Molecular Dynamics at University of Tours
🏛 University: University of Tours
🌍 Country: France
🎓 Fields:
Physics, Chemistry, Materials Science, Nanotechnology, Computational Science
🔗 Apply Now: (If the link doesn’t open, tap and hold it, then choose “Open in browser.”)
https://phdfinder.com/2026/02/17/france-phd-in-molecular-dynamics-at-university-of-tours/
🏛 University: University of Tours
🌍 Country: France
🎓 Fields:
Physics, Chemistry, Materials Science, Nanotechnology, Computational Science
🔗 Apply Now: (If the link doesn’t open, tap and hold it, then choose “Open in browser.”)
https://phdfinder.com/2026/02/17/france-phd-in-molecular-dynamics-at-university-of-tours/
PhDFinder
[Expired] France – PhD in Molecular Dynamics at University of Tours - PhDFinder
⛔ This position is no longer available.
👍2
QMCPACK v4.2.0
QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo (QMC) algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D, and periodic 3D solid-state systems. Real-space variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and a number of other advanced QMC algorithms are implemented. A full set of orbital-space auxiliary-field QMC (AFQMC) methods is also implemented.
https://www.qmcpack.org
QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo (QMC) algorithms. Its main applications are electronic structure calculations of molecular, periodic 2D, and periodic 3D solid-state systems. Real-space variational Monte Carlo (VMC), diffusion Monte Carlo (DMC), and a number of other advanced QMC algorithms are implemented. A full set of orbital-space auxiliary-field QMC (AFQMC) methods is also implemented.
https://www.qmcpack.org
❤6😍2
Koopmans’ Theorem
Explanation:
Within the Hartree–Fock (HF) approximation, Koopmans’ theorem states that the first ionization potential (IP) approximates the negative of the highest occupied molecular orbital energy:
IP ≈ −ε_HOMO
This holds under the frozen orbital approximation, i.e., no orbital relaxation upon electron removal.
Key Implications:
• Provides a simple connection between orbital energies and experimental ionization energies.
• Widely used for qualitative assessments of frontier orbital energetics in molecular systems.
Common Misconceptions:
• Not exact: It neglects orbital relaxation and electron correlation; corrections (e.g., via ΔSCF or correlated methods) are often necessary for quantitative accuracy.
• In DFT: There is no formal justification for Koopmans’ theorem with approximate exchange–correlation functionals, although ε_HOMO sometimes empirically correlates with experimental IPs.
Explanation:
Within the Hartree–Fock (HF) approximation, Koopmans’ theorem states that the first ionization potential (IP) approximates the negative of the highest occupied molecular orbital energy:
IP ≈ −ε_HOMO
This holds under the frozen orbital approximation, i.e., no orbital relaxation upon electron removal.
Key Implications:
• Provides a simple connection between orbital energies and experimental ionization energies.
• Widely used for qualitative assessments of frontier orbital energetics in molecular systems.
Common Misconceptions:
• Not exact: It neglects orbital relaxation and electron correlation; corrections (e.g., via ΔSCF or correlated methods) are often necessary for quantitative accuracy.
• In DFT: There is no formal justification for Koopmans’ theorem with approximate exchange–correlation functionals, although ε_HOMO sometimes empirically correlates with experimental IPs.
❤12🤔3
"Constructive atomistic modeling
of matter - 2026"
May 8-10, 2026
Constructor University, Bremen, Germany
Conference covers a broad range of topics, including:
- Quantum simulations of small molecules and bulk systems;
-Classical molecular dynamics
Machine learning approaches for materials property prediction.
The conference aims to bring together a wide spectrum of modern computational techniques and showcase their applications in the simulation of matter. We warmly invite contribution talks from young scientists and look forward to welcoming participants to the cozy campus of Constructor University in Bremen.
Abstract submission deadline: Mar. 27, 2026
Participation is free of charge.
More information here:
https://constructive-atomistic-modeling.de/
of matter - 2026"
May 8-10, 2026
Constructor University, Bremen, Germany
Conference covers a broad range of topics, including:
- Quantum simulations of small molecules and bulk systems;
-Classical molecular dynamics
Machine learning approaches for materials property prediction.
The conference aims to bring together a wide spectrum of modern computational techniques and showcase their applications in the simulation of matter. We warmly invite contribution talks from young scientists and look forward to welcoming participants to the cozy campus of Constructor University in Bremen.
Abstract submission deadline: Mar. 27, 2026
Participation is free of charge.
More information here:
https://constructive-atomistic-modeling.de/
❤7👍3🔥2
Visual Interactive Analysis of Molecular Dynamics v0.1.39 released
VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed at the PDC Center for High Performance Computing (KTH, Stockholm). It exposes a rudementary script language that is used to declare operations which are performed over the frames of the trajectory. The results can then be viewed in the different windows exposed in the application.
https://github.com/scanberg/viamd
VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed at the PDC Center for High Performance Computing (KTH, Stockholm). It exposes a rudementary script language that is used to declare operations which are performed over the frames of the trajectory. The results can then be viewed in the different windows exposed in the application.
https://github.com/scanberg/viamd
❤12
Extreme‑Scale Electronic Structure Engine Announced
A new computational platform, the Extreme‑scale Electronic Structure System (EXESS), claims large performance gains for electronic structure calculations via aggressive parallelization and fragmentation strategies, enabling large‑molecule quantum simulations that previously required weeks to run.
https://www.livescience.com/technology/computing/ultrafast-quantum-chemistry-engine-could-speed-up-the-development-of-new-medicines-and-materials
Access here: https://exess.qdx.co/try
A new computational platform, the Extreme‑scale Electronic Structure System (EXESS), claims large performance gains for electronic structure calculations via aggressive parallelization and fragmentation strategies, enabling large‑molecule quantum simulations that previously required weeks to run.
https://www.livescience.com/technology/computing/ultrafast-quantum-chemistry-engine-could-speed-up-the-development-of-new-medicines-and-materials
Access here: https://exess.qdx.co/try
Live Science
Ultrafast quantum chemistry engine could speed up the development of new medicines and materials
The powerful software can reduce the time needed to simulate reactions with large molecules from weeks to just minutes.
❤2
LightCone: A Molecule Visualization and Editing Tool
Demo video here: https://youtu.be/B86dnn7rHNo
Access the app here: https://lightcone.quanta-bricks.com
Demo video here: https://youtu.be/B86dnn7rHNo
Access the app here: https://lightcone.quanta-bricks.com
❤7
Half‑Möbius molecular topology experimentally realized and validated computationally
Researchers have synthesized the first molecule exhibiting a half‑Möbius electronic topology, an unusual orbital topology where a cyclic π system contains a half‑twist. Electronic‑structure calculations and quantum‑computer simulations were required because standard density functional theory struggled to describe the system reliably.
https://www.chemistryworld.com/news/first-half-m%C3%B6bius-molecule-made/4023073.article
Researchers have synthesized the first molecule exhibiting a half‑Möbius electronic topology, an unusual orbital topology where a cyclic π system contains a half‑twist. Electronic‑structure calculations and quantum‑computer simulations were required because standard density functional theory struggled to describe the system reliably.
https://www.chemistryworld.com/news/first-half-m%C3%B6bius-molecule-made/4023073.article
Chemistry World
First half-Möbius molecule made
Twisted structure is an unprecedented case of a compound that becomes aromatic by breaking its own symmetry
❤7🔥7
Large‑scale whole‑cell simulation reaches new level of molecular detail
A team has simulated a minimal living cell (JCVI‑syn3A) across a full cell cycle, tracking thousands of interacting molecular species simultaneously using multiscale computational approaches.
https://chemistry.illinois.edu/news/2026-03-09/team-simulates-living-cell-grows-and-divides
A team has simulated a minimal living cell (JCVI‑syn3A) across a full cell cycle, tracking thousands of interacting molecular species simultaneously using multiscale computational approaches.
https://chemistry.illinois.edu/news/2026-03-09/team-simulates-living-cell-grows-and-divides
chemistry.illinois.edu
Team simulates a living cell that grows and divides | Department of Chemistry | Illinois
Image
❤5🔥2
Chebifier: automating semantic classification in ChEBI to accelerate data-driven discovery
Connecting chemical structural representations with meaningful categories and semantic annotations representing existing knowledge enables data-driven digital discovery from chemistry data. Ontologies are semantic annotation resources that provide definitions and a classification hierarchy for a domain. They are widely used throughout the life sciences. ChEBI is a large-scale ontology for the domain of biologically interesting chemistry that connects representations of chemical structures with meaningful chemical and biological categories. Classifying novel molecular structures into ontologies such as ChEBI has been a longstanding objective for data scientific methods, but the approaches that have been developed to date are limited in several ways: they are not able to expand as the ontology expands without manual intervention, and they are not able to learn from continuously expanding data. We have developed an approach for automated classification of chemicals in the ChEBI ontology based on a neuro-symbolic AI technique that harnesses the ontology itself to create the learning system. We provide this system as a publicly available tool, Chebifier, and as an API, ChEB-AI. We here evaluate our approach and show how it constitutes an advance towards a continuously learning semantic system for chemical knowledge discovery.
read the paper: https://pubs.rsc.org/en/content/articlelanding/2024/dd/d3dd00238a
Use the service: https://chebifier.hastingslab.org
Connecting chemical structural representations with meaningful categories and semantic annotations representing existing knowledge enables data-driven digital discovery from chemistry data. Ontologies are semantic annotation resources that provide definitions and a classification hierarchy for a domain. They are widely used throughout the life sciences. ChEBI is a large-scale ontology for the domain of biologically interesting chemistry that connects representations of chemical structures with meaningful chemical and biological categories. Classifying novel molecular structures into ontologies such as ChEBI has been a longstanding objective for data scientific methods, but the approaches that have been developed to date are limited in several ways: they are not able to expand as the ontology expands without manual intervention, and they are not able to learn from continuously expanding data. We have developed an approach for automated classification of chemicals in the ChEBI ontology based on a neuro-symbolic AI technique that harnesses the ontology itself to create the learning system. We provide this system as a publicly available tool, Chebifier, and as an API, ChEB-AI. We here evaluate our approach and show how it constitutes an advance towards a continuously learning semantic system for chemical knowledge discovery.
read the paper: https://pubs.rsc.org/en/content/articlelanding/2024/dd/d3dd00238a
Use the service: https://chebifier.hastingslab.org
pubs.rsc.org
Chebifier: automating semantic classification in ChEBI to accelerate data-driven discovery
Connecting chemical structural representations with meaningful categories and semantic annotations representing existing knowledge enables data-driven digital discovery from chemistry data. Ontologies are semantic annotation resources that provide definitions…
❤3
[Open Access] Precise Quantum Chemistry calculations with few Slater Determinants
Demonstrates that a compact set of optimized non‑orthogonal determinants can achieve near‑state‑of‑the‑art accuracy in correlated electronic structure calculations.
https://www.nature.com/articles/s41467-026-70255-z
Demonstrates that a compact set of optimized non‑orthogonal determinants can achieve near‑state‑of‑the‑art accuracy in correlated electronic structure calculations.
https://www.nature.com/articles/s41467-026-70255-z
Nature
Precise Quantum Chemistry calculations with few Slater Determinants
Nature Communications - Accurate description of electronic wave functions typically requires large numbers of Slater determinants. Here, the authors develop an optimization method that achieves...
❤5👀2