🌌🔬 They say quantum chemists are in a superposition of being everywhere and nowhere.
Well, I've chosen to be in #Bratislava for @ICQC2023! Let's unravel the mysteries of the electron world together and share a laugh or two along the way. 🤣 #QuantumChemistry
Beginning of the chapter on basics of #quantumchemistry
- a snippet from the book 'Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective'
icqc2023.org
EARLY-BIRD MARCH 15, 2023
INVITED CONTRIBUTIONS (36 slots) MARCH 15, 2023
REGULAR MAY 21, 2023
#compchem #quantumchemistry #molecularbiology #medchem #nanomaterials #materialscience
Here's my poster for #RSCPoster , where I used simple #ComputationalChemistry to help the understanding of characterisation of #LayeredMaterials . This approach may be used in #ChemicalEducation to teach #QuantumChemistry in solid-state chemistry
Also, a very exciting talk today by Sabrina Maniscalco on state-of-the-art #QuantumChemistry simulations with #NISQ devices at the #DPG Spring Meeting! #SAMOP2023
🔑Access the training materials and read about the recent #compchem Spring School held CSC
➡️bit.ly/44PK3Tf
#moleculardynamics #quantumchemistry #machinelearning #ML #spectroscopy #AI
Adaptive atomic basis sets! New preprint live arxiv.org/abs/2404.16942
Amazing work by Danish Khan and Maximilianach! #MachineLearning models of optimal scaling factors render small basis sets more accurate - at negligible overhead. #COMPCHEM #Quantumchemistry #chemicalspace
Just received my hardcopy of 'Quantum Chemistry' by McQuarrie. Thrilled to have it in physical form! 📚✨ #QuantumChemistry
Série #QuantumComputing seminářů odstartovala. 🚀
Tématem No.1 'Discrimination of Quantum Operators' provedla Paulina Lewandowska z Laboratoře kvantových výpočtů IT4Innovations.
Registrujte se seminář No.2 ' #QuantumChemistry on #NISQ Quantum Computers' 👉events.it4i.cz/event/223/
#Quantummechanics is fundamental #theory in #physics that provides a description of the physical properties of nature of an atoms and subatomic particles. It is the foundation of all quantum physics, #quantumchemistry , quantum field theory, and quantum information science.
🎉 #TREXworkshop on Quantum-Chemical Methods for Strongly Correlated Systems was a resounding success! Participants gained cutting-edge #insights & practical #skills in #quantum chemistry , #materialsscience & #quantum technologies.
Learn more➡️ bit.ly/3PXxtMb
Yes, ok, pasta al forno…but what about quantum chemistry?
#quantumchemistry #compchem #theoreticalchemistry
Our work in J. Am. Chem. Soc. where Benjamin Shi pushes #quantumchemistry for gas absorption on surfaces. Thanks to Ben's work, we finally have consensus between experiments, (period) CCSD(T) and #Quantum Monte Carlo for CO/MgO. How? Our SKZCAM approach allows CCSD(T) at hybrid DFT cost!
📢 #jobalert ! Check out this #PostDoc position at CNR Istituto Nanoscienze #Modena :
📌Topic: Applying quantum algorithms to analyze materials electronic properties
⌛️Deadline: May 31
ℹ️nano.cnr.it/job-openings/b…
#quantumalgorithms #quantumchemistry #materialsscience #sciencejob CNR Consiglio Nazionale delle Ricerche
Our recently submitted work on adding dynamic correlation to non-orthogonal configuration interactions.
We introduced an elegant strategy to compress orthogonal CI into NOCI.
#QuantumChemistry #ElectronicStructures #ComputationalChemistry
Is the Helium atom actually a multi-configurational system?
The short answer is, that it depends heavily on the orbitals.
erikkjellgren.com/2023/07/23/is_…
#compchem #comphys #electronicstructure #computationalchemistry #QuantumChemistry
Our new article is now online! Great work with Johanna Klein, Hassan Khartabil, Jean-Charles BOISSON and Eric Henon on the extraction, characterization and quantification of molecular interactions with IGMPlot 🖥️
onlinelibrary.wiley.com/doi/full/10.10…
#compchem #quantumchemistry
