#theochem — Public Fediverse posts

#RobSelects paper of the week #JPhysChem: Derivation of a maximum nucleophilicity principle within conceptual density functional theory and its application. #theochem https://doi.org/10.1021/acs.jpca.5c04610

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.

➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y

#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓

Ever wonder how a degree in #physchem #theochem or #compchem can lead to a rewarding career in science and industry? Join us tomorrow at 14h00 EST for the next PTC virtual seminar featuring Thomas Prescott (D-wave) and Pierpaolo Morgante (IoP publishing).

More info can be found at

https://www.cheminst.ca/cic-virtual/seminar-series/ptc-virtual-seminar/

Lemme do a Titou with a Titou preprint:

[2308.14618] Seniority and Hierarchy Configuration Interaction for Radicals and Excited States #compchem #theochem @TitouLoos

https://arxiv.org/abs/2308.14618

#theochem #moleculardynamics #research #recherche
(copie d'un post twitter)
Je suis les séminaires de recherche reproductible et cette conf de @arnaudlegrand17
sur Org mode et les cahiers de labo est très cool: https://videos.univ-grenoble-alpes.fr/video/27179-a_legrand_01_06_23_orgmodemp4/

Bon moi je suis sur neovim mais les remarques sur jupyter, RStudio et l'apparition des normes sont (très) pertinentes.

85% of quantum computing for quantum chemistry is just getting excited about new wave function ansaetze #giveortake15 #theochem

From the 🐥 site:

https://twitter.com/ryjmac/status/1602446661397413888?s=46&t=vqKdmDXSmuuhXcSEP_tjrg

Join us at 14h00 EST for yet another awesome set of seminars on Canadian #physchem #theochem #compchem

RT From the 🐥site
https://twitter.com/chemistryunb/status/1600945176192569345?s=46&t=Ae5gJkHnI2SxAgGWq36t3w
Also: shout out to Incé Husain for defending the QuNB colours on interpretable machine learning in quantum chemistry #theochem #compchem

Faribault and collaborators succeed in deriving Richardson-Gaudin 2RDMs in the Eigenvalue-based formalism, *without* the need of computing rapidities .... removing an important bottleneck in Richardson-Gaudin Geminal theory

https://doi.org/10.1063/5.0123911

#theochem #compchem #integrability #geminalttheory

For the #physchem #theochem #compchem twoots: Join us next week on Tue 14h EST for the next installment of the CIC-PTC virtual seminar series, featuring Dr. Georg Schreckenbach from the University of Manitoba on actinide #compchem and Dr. Jan Pohls from the University of New Brunswick on #physchem thermal quantum materials.

https://www.cheminst.ca/cic_virtual/ptc-seminar-nov-29-2022/

Participation is free, also for non-🇨🇦 but registration is required: https://www.xcdsystem.com/cic/member/index.cfm

hope to see you all there!

@nmayhall @margraf I’ve never been not a fan of #theochem hashtags

@cortogantese @margraf yeah, both those would be good. #theochem seems more targetted in this context

@nmayhall @margraf #theochem ?