Grimme Lab
@grimmelab.bsky.social
Development and application of efficient computational chemistry methods - based @unibonn.bsky.social.
This account is managed by group members of Prof. Stefan Grimme.
This account is managed by group members of Prof. Stefan Grimme.
Reposted by Grimme Lab
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)
Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**
Many chemical investigations are supported by routine calculations of molecular structures, reaction energies, barrier heights, and spectroscopic properties. Most of these quantum-chemical calculatio...
onlinelibrary.wiley.com
April 5, 2025 at 10:30 AM
I realized that a #compchem DFT best-practice article was lacking in the literature, so I invited @grimmelab.bsky.social @dermewes.bsky.social @markusbursch.bsky.social and co-workers to write the article below. It was and remains super popular and well received. Great work! (9/22)
Reposted by Grimme Lab
Wave function methods like CC2/ADC(2) are accurate (also some DHDFs), but too slow to cover large search spaces in high throughout screenings.
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):
January 24, 2025 at 7:50 PM
Wave function methods like CC2/ADC(2) are accurate (also some DHDFs), but too slow to cover large search spaces in high throughout screenings.
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):
This is where the state-specific ΔDFT/UKS developed in cooperation with @grimmelab.bsky.social really shines
(same for classic DA-TADF and INVEST emitters):