Zachary J. Knepp
@zachary-j-knepp.bsky.social
Assistant Professor of Chemistry at Alfred University
Reposted by Zachary J. Knepp
This is your periodic reminder that you can add coffee stains to your LaTeX documents.
October 12, 2025 at 9:48 PM
This is your periodic reminder that you can add coffee stains to your LaTeX documents.
Reposted by Zachary J. Knepp
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
FACCTs
FACCTs is bringing the ORCA software to industry - promoting the next Quantum leaps in the Pharma, Materials and Chemical Industries.
www.youtube.com
June 18, 2025 at 3:49 PM
Missed the ORCA 6.1 release event? All talks are now online on our YouTube channel!
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
www.youtube.com/@faccts_orca
ORCA 6.1 Release Event Playlist:
www.youtube.com/watch?v=mRSk...
#ORCA61 #ORCAqc #FACCTs #MPIKOFO #CompChem #QuantumChem #ChemSky #CompChemSky
Reposted by Zachary J. Knepp
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 Zachary J. Knepp
New #crazywavefunction project paper. We use a tesselation of the 3Nd wave function to isolate the energies of bonding electrons. The C-C bond is just like H2! #chemsky
#theochem
pubs.acs.org/doi/10.1021/...
#theochem
pubs.acs.org/doi/10.1021/...
Energetics of Covalent Bonding from Wave Function Tiles
The mechanism of covalent bonding has been debated for a century, with proponents variously championing kinetic or potential energy as the driver. While detailed calculations have revealed the bonding...
pubs.acs.org
April 5, 2025 at 9:04 PM
New #crazywavefunction project paper. We use a tesselation of the 3Nd wave function to isolate the energies of bonding electrons. The C-C bond is just like H2! #chemsky
#theochem
pubs.acs.org/doi/10.1021/...
#theochem
pubs.acs.org/doi/10.1021/...
Reposted by Zachary J. Knepp
Precise Quantum Chemistry calculations with few Slater Determinants arxiv.org/abs/2503.14502 #compchem
Precise Quantum Chemistry calculations with few Slater Determinants
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction compose...
arxiv.org
March 19, 2025 at 8:21 AM
Precise Quantum Chemistry calculations with few Slater Determinants arxiv.org/abs/2503.14502 #compchem
Reposted by Zachary J. Knepp
Experiments with a diamond anvil suggest that helium could form compounds with iron deep within the Earth. As a result, Earth's core could be a vast reservoir of the noble gas. 🧪⚛️ ow.ly/Afch50VgyGR
Earth’s core could contain lots of primordial helium, experiments suggest – Physics World
Noble gas forms compounds with iron at extremely high pressures
ow.ly
March 13, 2025 at 11:23 AM
Experiments with a diamond anvil suggest that helium could form compounds with iron deep within the Earth. As a result, Earth's core could be a vast reservoir of the noble gas. 🧪⚛️ ow.ly/Afch50VgyGR
Reposted by Zachary J. Knepp
Take a look at this review article from @gloriusfrank.bsky.social, @dirktrauner.bsky.social and Jasper Tyler:
'Reaction development: a student's checklist'
pubs.rsc.org/en/content/a...
'Reaction development: a student's checklist'
pubs.rsc.org/en/content/a...
Reaction development: a student's checklist
So you’ve discovered a reaction. But how do you turn this new discovery into a fully-fledged program that maximises the potential of your novel transformation? Herein, we provide a student's checklist...
pubs.rsc.org
March 5, 2025 at 3:11 PM
Take a look at this review article from @gloriusfrank.bsky.social, @dirktrauner.bsky.social and Jasper Tyler:
'Reaction development: a student's checklist'
pubs.rsc.org/en/content/a...
'Reaction development: a student's checklist'
pubs.rsc.org/en/content/a...
Reposted by Zachary J. Knepp
This is a remarkable paper! A gigantic dataset of highly precise, highly accurate first-principles data. This builds on years of work on @fhi-aims.bsky.social - enabling dispersion-corrected hybrid DFT that covers a huge swath of chemical space. Congrats to the authors!
doi.org/10.1038/s415...
doi.org/10.1038/s415...
The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations - Scientific Data
Scientific Data - The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations
urldefense.com
March 12, 2025 at 8:03 PM
This is a remarkable paper! A gigantic dataset of highly precise, highly accurate first-principles data. This builds on years of work on @fhi-aims.bsky.social - enabling dispersion-corrected hybrid DFT that covers a huge swath of chemical space. Congrats to the authors!
doi.org/10.1038/s415...
doi.org/10.1038/s415...
Reposted by Zachary J. Knepp
Can machines learn density functionals? Past, present, and future of ML in DFT arxiv.org/abs/2503.01709 #compchem
Can machines learn density functionals? Past, present, and future of ML in DFT
Density functional theory has become the world's favorite electronic structure method, and is routinely applied to both materials and molecules. Here, we review recent attempts to use modern machine-l...
arxiv.org
March 4, 2025 at 9:13 AM
Can machines learn density functionals? Past, present, and future of ML in DFT arxiv.org/abs/2503.01709 #compchem
Reposted by Zachary J. Knepp
Last year was our 60th Anniversary as ChemComm!
To celebrate we compiled special collections of new articles by our past and present board members and some of the many researchers who have published with us over the years.
Check out the collections at buff.ly/pQckw7W and buff.ly/Gh2Wjvs
#ChemSky
To celebrate we compiled special collections of new articles by our past and present board members and some of the many researchers who have published with us over the years.
Check out the collections at buff.ly/pQckw7W and buff.ly/Gh2Wjvs
#ChemSky
March 3, 2025 at 3:01 PM
Last year was our 60th Anniversary as ChemComm!
To celebrate we compiled special collections of new articles by our past and present board members and some of the many researchers who have published with us over the years.
Check out the collections at buff.ly/pQckw7W and buff.ly/Gh2Wjvs
#ChemSky
To celebrate we compiled special collections of new articles by our past and present board members and some of the many researchers who have published with us over the years.
Check out the collections at buff.ly/pQckw7W and buff.ly/Gh2Wjvs
#ChemSky
Reposted by Zachary J. Knepp
Teaching update: The last few main-group graduate courses I've taught have produced Wikipedia articles, that are internally peer reviewed, to make main-group content more accessible to the public. One of this year's first to be posted is on borirene: en.wikipedia.org/wiki/Borirene
Borirene - Wikipedia
en.wikipedia.org
December 10, 2024 at 3:55 AM
Teaching update: The last few main-group graduate courses I've taught have produced Wikipedia articles, that are internally peer reviewed, to make main-group content more accessible to the public. One of this year's first to be posted is on borirene: en.wikipedia.org/wiki/Borirene