#theoreticalchemistry — Public Fediverse posts

Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics

Li, S. et al. Attosecond-pump attosecond-probe X-ray spectroscopy of liquid water. Science 383, 1118–1122 (2024). Article  CAS  PubMed …
#NewsBeep #News #US #USA #UnitedStates #UnitedStatesOfAmerica #Physics #AnalyticalChemistry #Biochemistry #Chemistry/FoodScience #general #Inorganicchemistry #OrganicChemistry #PhysicalChemistry #Science #Theoreticalchemistry
https://www.newsbeep.com/us/790137/

https://www.europesays.com/ie/608877/ Deciphering the infrared spectrum of the hydrated proton using full-dimensional quantum dynamics #AnalyticalChemistry #Biochemistry #Chemistry/FoodScience #Éire #general #IE #InorganicChemistry #Ireland #OrganicChemistry #PhysicalChemistry #Physics #Science #TheoreticalChemistry

Protons move through water not as single, drifting particles, but by rapidly "hopping" from one water molecule to the next. Recent full-dimensional quantum dynamics simulations reveal that this highly mobile state is governed by local asymmetries in the surrounding water molecules.
#PhysicalChemistry #TheoreticalChemistry #QuantumPhysics #ComputationalChemistry #sflorg
https://www.sflorg.com/2026/07/chm07272601.html

Protons move through water not as single, drifting particles, but by rapidly "hopping" from one water molecule to the next. Recent full-dimensional quantum dynamics simulations reveal that this highly mobile state is governed by local asymmetries in the surrounding water molecules.
#PhysicalChemistry #TheoreticalChemistry #QuantumPhysics #ComputationalChemistry #sflorg
https://www.sflorg.com/2026/07/chm07272601.html

Protons move through water not as single, drifting particles, but by rapidly "hopping" from one water molecule to the next. Recent full-dimensional quantum dynamics simulations reveal that this highly mobile state is governed by local asymmetries in the surrounding water molecules.
#PhysicalChemistry #TheoreticalChemistry #QuantumPhysics #ComputationalChemistry #sflorg
https://www.sflorg.com/2026/07/chm07272601.html

Protons move through water not as single, drifting particles, but by rapidly "hopping" from one water molecule to the next. Recent full-dimensional quantum dynamics simulations reveal that this highly mobile state is governed by local asymmetries in the surrounding water molecules.
#PhysicalChemistry #TheoreticalChemistry #QuantumPhysics #ComputationalChemistry #sflorg
https://www.sflorg.com/2026/07/chm07272601.html

https://www.europesays.com/ie/471592/ Controlling quantum properties with dry ice #DryIce #Éire #Hydrogen #IE #Ireland #Molecule #QuantumChemistry #Science #solids #SpinStates #TheoreticalChemistry

Job opening for University Assistant Professor in theoretical chemistry in Cambridge: www.ch.cam.ac.uk/job/52637 Deadline end of Oct. #chemjobs #theoreticalchemistry

University Assistant Professor...

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:

It's on. To my #ComputationalChemistry network, I am calling on you. 🙇

The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.

If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.

The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.

Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs

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 💎 🔓

Oferta contrato de gestor del Máster Erasmus Mundus en Química Teórica y Modelización Computacional (ERASMUS MUNDUS JOINT MÁSTER DEGREE TCCM) en la Universidad Autónoma de Madrid.

ℹ️ https://www.uam.es/uam/investigacion/ofertas-empleo/contrato-erasmustccm-manuelalcami

#Master #TheoreticalChemistry #CompChem #ChemToots #Chemiverse #Job #JobOffer #Trabajo #Hiring #Academia

Oferta contrato de gestor del Máster Erasmus Mundus en Química Teórica y Modelización Computacional (ERASMUS MUNDUS JOINT MÁSTER DEGREE TCCM) en la Universidad Autónoma de Madrid.

ℹ️ https://www.uam.es/uam/investigacion/ofertas-empleo/contrato-erasmustccm-manuelalcami

#Master #TheoreticalChemistry #CompChem #ChemToots #Chemiverse #Job #JobOffer #Trabajo #Hiring #Academia

Oferta contrato de gestor del Máster Erasmus Mundus en Química Teórica y Modelización Computacional (ERASMUS MUNDUS JOINT MÁSTER DEGREE TCCM) en la Universidad Autónoma de Madrid.

ℹ️ https://www.uam.es/uam/investigacion/ofertas-empleo/contrato-erasmustccm-manuelalcami

#Master #TheoreticalChemistry #CompChem #ChemToots #Chemiverse #Job #JobOffer #Trabajo #Hiring #Academia

Oferta contrato de gestor del Máster Erasmus Mundus en Química Teórica y Modelización Computacional (ERASMUS MUNDUS JOINT MÁSTER DEGREE TCCM) en la Universidad Autónoma de Madrid.

ℹ️ https://www.uam.es/uam/investigacion/ofertas-empleo/contrato-erasmustccm-manuelalcami

#Master #TheoreticalChemistry #CompChem #ChemToots #Chemiverse #Job #JobOffer #Trabajo #Hiring #Academia

Fun Fact: #GeoffreyHinton did his doctoral research in #AI at the University of Edinburgh under the supervision of polymath and pioneer in #TheoreticalChemistry and Computational #Chemistry Christopher Longuet-Higgins, formerly on the faculty at #CambridgeUniversity where he collaborated with John Pople. 👉 http://www.quantum-chemistry-history.com/Lo-Hi2Ue.htm

Fun Fact: #GeoffreyHinton did his doctoral research in #AI at the University of Edinburgh under the supervision of polymath and pioneer in #TheoreticalChemistry and Computational #Chemistry Christopher Longuet-Higgins, formerly on the faculty at #CambridgeUniversity where he collaborated with John Pople. 👉 http://www.quantum-chemistry-history.com/Lo-Hi2Ue.htm