mfmaterials.com
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
November 29, 2024 at 9:25 PM
mfmaterials.com
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.
#chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem
I've got the Midas touch ...
(Molcas does exactly as expected, #CompChem)
@echem-toghill.bsky.social it took a little longer than 5 minutes though, needed to install OpenMolcas first
bsky.app/profile/eche...
(Molcas does exactly as expected, #CompChem)
@echem-toghill.bsky.social it took a little longer than 5 minutes though, needed to install OpenMolcas first
bsky.app/profile/eche...
Did the cool boss thing today of coming into the lab for 5 mins and fixing the experiment that’s not worked for days of trying 😎 #chemsky
December 19, 2024 at 9:08 AM
I've got the Midas touch ...
(Molcas does exactly as expected, #CompChem)
@echem-toghill.bsky.social it took a little longer than 5 minutes though, needed to install OpenMolcas first
bsky.app/profile/eche...
(Molcas does exactly as expected, #CompChem)
@echem-toghill.bsky.social it took a little longer than 5 minutes though, needed to install OpenMolcas first
bsky.app/profile/eche...
An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
Impacts of hydroxylation on the photophysics of chalcones: insights into the relation between the chemical composition and the electronic structure
A combined theoretical/experimental study of the photoreactivity of two flavylium-derived chalcones, 2,4,4′-trihydroxychalcone and 2,4′-dihydroxychalcone, at the multiconfigurational wavefunction leve...
pubs.rsc.org
July 18, 2025 at 7:23 PM
An old article in Theoretical Organic Photochemistry. The multistate reaction manifold includes optimized and characterized conical intersections and intersystem crossings.
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
pubs.rsc.org/en/content/a...
#conicalintersection #quantum #chemistry #CASSCF #CASPT2 #MOLCAS #compchem #theochem #chemsky
