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0701 - Quantum MechanicalMolecular Mechanical (QMMM)
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0702 - Quantum MechanicalMolecular Mechanical (QMMM)
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0703 - Quantum MechanicalMolecular Mechanical (QMMM)
Google performed the first quantum simulation of a chemical reaction | New Scientist
https://www.newscientist.com/article/2253089-google-performed-the-first-quantum-simulation-of-a-chemical-reaction/
https://www.newscientist.com/article/2253089-google-performed-the-first-quantum-simulation-of-a-chemical-reaction/
New Scientist
Google performed the first quantum simulation of a chemical reaction
For the first time, Google has used its quantum computer Sycamore to simulate a chemical reaction, paving the way for quantum chemistry algorithms
Opinion | Even Physicists Don’t Understand Quantum Mechanics - The New York Times
https://www.nytimes.com/2019/09/07/opinion/sunday/quantum-physics.html
https://www.nytimes.com/2019/09/07/opinion/sunday/quantum-physics.html
NY Times
Opinion | Even Physicists Don’t Understand Quantum Mechanics (Published 2019)
Worse, they don’t seem to want to understand it.
A step toward a better understanding of molecular dynamics
https://phys.org/news/2020-09-molecular-dynamics.amp
https://phys.org/news/2020-09-molecular-dynamics.amp
phys.org
A step toward a better understanding of molecular dynamics
EPFL researchers, working at the boundary between classical and quantum physics, have developed a method for quickly spotting molecules with particularly interesting electron properties.
Caged actinides form unusual bonds in simulations
https://cen.acs.org/physical-chemistry/computational-chemistry/Caged-actinides-form-unusual-bonds/98/i34
https://cen.acs.org/physical-chemistry/computational-chemistry/Caged-actinides-form-unusual-bonds/98/i34
Hydrogen bonds join forces to maximise water–water interaction | Research | Chemistry World
https://www.chemistryworld.com/news/hydrogen-bonds-join-forces-to-maximise-water-water-interaction/4012391.article#/
https://www.chemistryworld.com/news/hydrogen-bonds-join-forces-to-maximise-water-water-interaction/4012391.article#/
Chemistry World
Hydrogen bonds join forces to maximise water–water interaction
Cooperative environment encourages stronger chemistry
Hartree-Fock on a superconducting qubit quantum computer | Science
https://science.sciencemag.org/content/369/6507/1084
https://science.sciencemag.org/content/369/6507/1084
Science
Hartree-Fock on a superconducting qubit quantum computer
Accurate electronic structure calculations are considered one of the most anticipated applications of quantum computing that will revolutionize theoretical chemistry and other related fields. Using the Google Sycamore quantum processor, Google AI Quantum…
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0704 - Excited Electronic States Configuration Interaction
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0705 - Excited Electronic States Perturbation and TD-DFT
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0706 - Excited Electronic States Conical Intersection
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0707 - Excited Electronic States Solvatochromism
PhD in computational chemistry | EURAXESS Spain
https://www.euraxess.es/jobs/555804
https://www.euraxess.es/jobs/555804
EURAXESS Spain
PhD in computational chemistry
A fully-funded 4-yr PhD position in computational chemistry is available at the Institute of Computational Chemistry and Catalysis (IQCC) of the University of Girona in the frame of the "Simulating Phase Effects on Excited States" project, under the supervision…
UCSF ChimeraX version 1.1 has been released!
ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/
Updates since version 1.0 (June) include:
- fetch biological assemblies
- Matchmaker graphical interface (superposition tool)
- per-model clipping
- color protein surfaces by Coulombic electrostatic potential
- color protein by conservation from sequence alignment
- sequence alignment RMSD header
- assign attributes from file (same file format as in Chimera)
- define centroids and planes
- measure rotation
- more input formats:
EMDB segmentation files
IMOD mesh or contour
SWC (e.g. neuron trace)
- assign commands to VR hand-controller buttons
ChimeraX includes user documentation and is free for noncommercial use.
Download for Windows, Linux, and MacOS from:
https://www.rbvi.ucsf.edu/chimerax/
Updates since version 1.0 (June) include:
- fetch biological assemblies
- Matchmaker graphical interface (superposition tool)
- per-model clipping
- color protein surfaces by Coulombic electrostatic potential
- color protein by conservation from sequence alignment
- sequence alignment RMSD header
- assign attributes from file (same file format as in Chimera)
- define centroids and planes
- measure rotation
- more input formats:
EMDB segmentation files
IMOD mesh or contour
SWC (e.g. neuron trace)
- assign commands to VR hand-controller buttons
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0708 - Kinetics and Dynamics Transition-state Theory
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0709 - Kinetics and Dynamics Kinetic Isotope Effects
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0710 - Kinetics and Dynamics Tunneling, VTST, and Marcus Theory