New Special Collections!!! 👇🏼
The team of permanent and guest editors of Theor. Chem. Acc. (@springernature.com) is glad to present the ongoing collections for the fall-winter period!!!
link.springer.com/journal/214
#theochem #compchem #chemsky
The team of permanent and guest editors of Theor. Chem. Acc. (@springernature.com) is glad to present the ongoing collections for the fall-winter period!!!
link.springer.com/journal/214
#theochem #compchem #chemsky
October 4, 2025 at 1:08 PM
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Visit Anneke Dittmer, Bernardo de Souza, and Christoph Riplinger at the SMASH in beautiful Porto! Get the latest information about our quantum chemical NMR toolkit. We look forward to seeing you there!
#FACCTs #ORCAqc #SMASH2025 #CompChem #TheoChem #NMR
#FACCTs #ORCAqc #SMASH2025 #CompChem #TheoChem #NMR
September 22, 2025 at 9:06 AM
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Jorgensen (2024; free to read) The Beginnings of
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
#JCTC #TheoChem #CompChem #cheminformatics #chemsky🧪
doi.org/10.1021/acs....
The Beginnings of JCTC
Get article recommendations from ACS based on references in your Mendeley library.
doi.org
October 5, 2024 at 7:36 AM
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Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K
May 30, 2025 at 12:02 PM
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Few days left for submissions to this Special Collection! (30th Canadian Symposium on #theochem and #compchem)
Thanks again to authors, reviewers, and guest editors 😊
link.springer.com/collections/...
Thanks again to authors, reviewers, and guest editors 😊
link.springer.com/collections/...
August 18, 2025 at 7:38 AM
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Day 4, and still going strong at #cstcc2024 with Francesco Gentile on Active Learning for Docking #compchem #theochem #chemsky 🧪
July 25, 2024 at 12:16 PM
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Das Dozierenden-Cafe hat wieder eröffnet! ☕🥸
Am 23.4. geht es mit Dr. Antonio Carone und Dr. Evgenii Titov weiter...
⛓️ www.mpikg.mpg.de/person/12867...
⛓️ www.uni-potsdam.de/de/theochem/...
Am 23.4. geht es mit Dr. Antonio Carone und Dr. Evgenii Titov weiter...
⛓️ www.mpikg.mpg.de/person/12867...
⛓️ www.uni-potsdam.de/de/theochem/...
April 17, 2025 at 9:42 AM
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Good news! Singlet-triplet gap in covalently and weakly bound carbenes, a challenging energy difference by DFT, was positively reviewed.
Part of the longstanding collaboration between @ua.es, @chimieparistechpsl.bsky.social, and @itodys.bsky.social (@ctm-itodys.bsky.social)
#theochem #compchem
Part of the longstanding collaboration between @ua.es, @chimieparistechpsl.bsky.social, and @itodys.bsky.social (@ctm-itodys.bsky.social)
#theochem #compchem
August 23, 2025 at 9:57 AM
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If you are in Uppsala on December 6, join the Lowdin Symposium! It’s free of charge and a full day of interesting lectures, organized by Roland Lindh👏🏻 I’m excited to talk about our wave function based density operators😃 #theochem #compchem
quantchem.weebly.com/the-2024-lou...
quantchem.weebly.com/the-2024-lou...
November 19, 2024 at 8:03 AM
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Sailing is my relief valve, the way to release pressure and reconnect with nature. We all need to balance work and life, calculations and health, writing and sunbeam. Try yo enjoy both the work and the life!
#EditorLife #theochem #compchem
#EditorLife #theochem #compchem
January 3, 2025 at 2:17 PM
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This special collection (Theor. Chem. Acc.) is still open for submissions! Thanks to guest editors Lluis Blancafort (from @iqccudg.bsky.social) and Javier Segarra (@icmoluv.bsky.social) for their great job.
#theochem #compchem #quatumchem
link.springer.com/collections/...
#theochem #compchem #quatumchem
link.springer.com/collections/...
May 24, 2025 at 2:30 PM
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One of the TheoChem courses I attended strongly relied on "Modern Quantum Chemistry" from Szabo and Ostlund, and I liked that book quite a lot. Also a fan of "Quantentheorie der Moleküle" by Joachim Reinhold, but that's only available in German, it seems.
November 13, 2023 at 10:57 AM
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Sharing the last editorial of Theor. Chem. Acc., dedicated to all those who daily enjoy #theochem and #compchem
Scientific contributions making a difference - Theoretical Chemistry Accounts
Theoretical Chemistry Accounts -
link.springer.com
April 15, 2025 at 1:44 PM
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A new article - Some initial results on the reactivity of a primal carbon cluster towards ammonia in space
#quantum #chemistry #theoretical #science #compchem #theochem #chemsky #theory #reaction #mechanism #metadynamics #dynamics #CP2K
iopscience.iop.org/article/10.1...
#quantum #chemistry #theoretical #science #compchem #theochem #chemsky #theory #reaction #mechanism #metadynamics #dynamics #CP2K
iopscience.iop.org/article/10.1...
Some initial results on the reactivity of a primal carbon cluster towards ammonia in space - IOPscience
Some initial results on the reactivity of a primal carbon cluster towards ammonia in space, Kalchevski, Dobromir Antonov, Trifonov, Dimitar, Kolev, Stefan Kolev, Popov, Valentin, Aleksandrov, Hristiyan, Dimov, Dimitar Angelov, Milenov, Teodor Ivanov
iopscience.iop.org
July 17, 2025 at 9:25 PM
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Glad to deal with increasing submissions using periodic calculations; #theochem and #compchem authors need to
- explain the method of choice (PBE, PBEsol, PBE-D, PBE+U…)
- converge results (k-points, unit cell size…)
- give details of the code or an example input file as SI
#EditorLife #EditorsLife
- explain the method of choice (PBE, PBEsol, PBE-D, PBE+U…)
- converge results (k-points, unit cell size…)
- give details of the code or an example input file as SI
#EditorLife #EditorsLife
April 1, 2025 at 6:27 PM
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A new article - Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions
#chemistry #experiment #reaction #materials #theochem #compchem #chemsky
iopscience.iop.org/article/10.1...
#chemistry #experiment #reaction #materials #theochem #compchem #chemsky
iopscience.iop.org/article/10.1...
Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions - IOPscience
Modification of the structure and composition of tantalum oxynitride coatings depending on the deposition conditions, Donkov, N, Zykova, A, Safonov, V, Dudin, S, Yakovin, S, Sawczak, M, Klein, M, Kolev, G
iopscience.iop.org
July 17, 2025 at 9:20 PM
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pubs.acs.org/doi/10.1021/...
Our last contribution to disclose which method can efficiently predict the excited-state Hund’s rule violation: collaboration between @ctm-itodys.bsky.social , U. Namur (Belgium) and our group!
#theochem #compchem #DFT #theochemsky #compchemsky
Our last contribution to disclose which method can efficiently predict the excited-state Hund’s rule violation: collaboration between @ctm-itodys.bsky.social , U. Namur (Belgium) and our group!
#theochem #compchem #DFT #theochemsky #compchemsky
Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet–Triplet Excited-State Inversion in Organic Systems
The theoretically disclosed, and experimentally confirmed, energy inversion of the lowest singlet (S1) and triplet (T1) excited states of organic molecules (i.e., Hund’s rule violation) is investigate...
pubs.acs.org
December 11, 2024 at 6:10 PM
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Theoretical model of the complete mechanism of carbonization of Si (001) with methane at 1423K. Quantum Metadynamics.
doi.org/10.3390/coat...
#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky
doi.org/10.3390/coat...
#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky
May 30, 2025 at 11:53 AM
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As Editor-in-Chief of Theor. Chem. Acc., it is really a pleasure to showcase the last #theochem and #compchem contributions (open access) to the highly selective Young Investigators Topical Collection, by Andrea Bonvicini and Tárcius N. Ramos (Université de Namur, Belgium)
lnkd.in/d8yZeU43
lnkd.in/d8yZeU43
July 25, 2025 at 1:27 PM
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November 16, 2024 at 4:09 PM
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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
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A new article - Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media
#chemistry #experiment #reaction #materials #theochem #compchem #chemsky
iopscience.iop.org/article/10.1...
#chemistry #experiment #reaction #materials #theochem #compchem #chemsky
iopscience.iop.org/article/10.1...
Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media - IOPscience
Some initial results on synthesis of nanoparticles from BaTiO3 by pulsed laser ablation in liquid media, Balchev, I, Stankova, N, Dimov, D, Karaivanova, D, Gancheva, M, Iordanova, R, Avdeev, G, Zahariev, I, Genkov, K, Zyapkov, A, Milenov, T
iopscience.iop.org
July 17, 2025 at 9:19 PM
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1+1=2? Not always! Topology matters to boost the Reverse Intersystem Crossing in extended #INVEST compounds. Thanks to Gaetano Ricci, Yoann Olivier, and Alessandro Landi for this nice work published in Advanced Optical Materials #theochem #compchem #OLEDs #theochemsky #compchemsky #chemsky
Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet–Triplet (X−INVEST) Systems
Extended systems with an inverted singlet–triplet gap (X-INVEST) are designed by merging two INVEST cores in a Uthrene-like architecture. The energy proximity characterizing the four lowest excited s....
onlinelibrary.wiley.com
December 20, 2024 at 1:44 PM
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Good news for the quantum chemistry group of the @ua.es!
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
The yearly classification of local research groups, based on the quality of the scientific publications in 2022-2023, ranked us among the top-3 best performers!
@chemortuno.bsky.social
#theochem #compchem
a man in a suit and tie is holding a pen and hammer .
ALT: a man in a suit and tie is holding a pen and hammer .
media.tenor.com
March 26, 2025 at 4:06 PM
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