New paper in Physical Chemistry Chemical Physics (RSC). The quantum-chemical analysis shows encouraging photodynamic behaviour and ROS-forming potential in metal–hemin systems.
https://doi.org/10.1039/D5CP03186A
#QuantumChemistry #Photochemistry #PDT #ComputationalChemistry #RSC
New preprint https://arxiv.org/abs/2511.06957
A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.
Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.
In 2025, quantum computing is rapidly scaling up, bringing clearer architectures and a fierce push toward building logical qubits. Even though the NISQ era is still here, researchers are focused on boosting fidelity and managing the heavy error-correction demands that stand between today’s systems and real quantum advantage. #QuantumComputing #NISQ #TechLeadership #QuantumTech #QuantumChemistry #QAOA #FutureOfTech
https://technologiesinternetz.blogspot.com/2025/09/machine-learning-and-quantum-chemistry.html?m=1
Machine Learning and Quantum Chemistry Unite to Simulate Catalyst Dynamics
https://technologiesinternetz.blogspot.com/2025/09/machine-learning-and-quantum-chemistry.html?m=1
Machine Learning and Quantum Chemistry Unite to Simulate Catalyst Dynamics
Chief Executive Officer
Quantum Biology Institute
The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i
See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/
#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1992
Chief Executive Officer
Quantum Biology Institute
The Quantum Biology Institute is looking for a Chief Executive Officer to work with the board in overseeing all operations and sustainably advancing i
See the full job description on jobRxiv: https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/
#quantumbiology #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/quantum-biology-institute-27778-chief-executive-officer/?fsp_sid=1978
Postdoc in Theoretical chemistry at TU Dresden for proton difusion
Technische Universität Dresden
See the full job description on jobRxiv: https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/
#2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry...
https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/?fsp_sid=1173
🎉 Good news!
I’ve been awarded a 2024 Molecular Physics Early Career Researcher Prize for research done during my visit to Weizmann Institute of Science, under the supervision of Prof. Jan M. L. Martin.
📄 https://doi.org/10.1080/00268976.2023.2252114
I’m honestly a bit shocked — and very honored! 🤯
More info soon.
Just arrived at the Mathematical Research Centre Oberwolfach #mfo for our workshop on Mathematical Methods in #quantumchemistry.
Great to be back at this historical place for #mathematics research in the Black Forest.
PSA: #QuantumChemistry public engagement training for early career chemists run by QChem!
The QChem project is funded by the @roysocchem, and is run jointly between
Imperial College London and the University of Manchester
https://www.imperial.ac.uk/events/188358/quantum-chemistry-public-engagement-training-for-early-career-chemists/
Our latest article one the stability of InP surface phases in contact with an electrolyte, evaluated by the computational hydrogen electrode approach, has appeared in ACS Appl. Mater. Interfaces: https://doi.org/10.1021/acsami.4c20370
This will help us to experimentally prepare surfaces with tailored electronic properties for advanced (photo)electrochemical device structures.
From a methods perspective, we also introduce a novel, quantitative type of phase diagram that allows to assess the stability of a given phase with respect to the competing phase.
Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.
➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y
#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓
Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.
➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y
#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓
A bit different content for this platform. We are group of theoretical chemistry at Technische Universität Dresden and will post here scientific news on #2D #materials, #QuantumChemistry, #CompChem, #heterostructures, #magnetism, #nanotechnology and #chemistry & #physics in general.
Question for @jimalkhalili and @sellathechemist ...
@VergaraLautaro is looking to read a book or two which tells the story of how the advent of quantum mechanics impacted Chemistry. Specifically, how did the theory of orbitals and filling rules develop, what experiments confirmed them, and when. When and how were covalent and ionic bonds understood, etc. All of that.
Jim, I know you had a section on the influence of Quantum Physics on living systems, and Andrea, I know your work is likely to require significant knowledge of these things.
Can you point @VergaraLautaro in the right direction?
OK, HashTags
#Quantum #QuantumChemistry #Chemistry #MolecularBond #Orbitals #QuantumPhysics
CC: @Dyoung @doucelassie
Halogen Bonding in Polycyclic Aromatics
Quantum chemical calculations reveal how aromatic polycyclics of different sizes act as Lewis bases in halogen bonds, which is valuable for pharmaceutical drug
Behind the Science Interview with Steve Scheiner
https://www.chemistryviews.org/halogen-bonding-in-polycyclic-aromatics/
#chemistry #chemistryviews #chemiverse #QuantumChemistry #halogenbond #behindthescience #research
#Quadrupolar nuclei measured for the first time by zero-field #NMR: Researchers achieve breakthrough in zero-field nuclear magnetic resonance spectroscopy, paving the way towards benchmarking #QuantumChemistry calculations // #NMRspectroscopy @NatureComms
https://nachrichten.idw-online.de/2024/07/11/quadrupolar-nuclei-measured-for-the-first-time-by-zero-field-nmr
#Quadrupolar nuclei measured for the first time by zero-field #NMR: Researchers achieve breakthrough in zero-field nuclear magnetic resonance spectroscopy, paving the way towards benchmarking #QuantumChemistry calculations // #NMRspectroscopy @NatureComms
https://nachrichten.idw-online.de/2024/07/11/quadrupolar-nuclei-measured-for-the-first-time-by-zero-field-nmr
