📢 PhD Opportunity at VU Amsterdam
🔬 Diagrammatic Many-Body Perturbation Theory for Molecular Excited States
We are looking for candidates for a fully funded 4-year PhD position at the Vrije Universiteit Amsterdam, starting between October and December 2025.
The PhD project focuses on advancing diagrammatic many-body perturbation theory (MBPT) for single- and two-body Green’s functions, with the goal of accurately describing charged and neutral excited states of molecules.
🧠 The work includes:
– Development of theoretical methods and algorithms
– Implementation into the AMS code (https://www.scm.com)
– Systematic study of vertex corrections in fully self-consistent GW within Hedin’s equations
This project builds on recent work from our group:
Bruneval & Förster, JCTC 20, 3218 (2024)
Förster & Bruneval, JPCL 15, 12526 (2024)
Förster, JCTC 21, 1709 (2025)
👨🏫 Supervision: Arno Förster
🔗 Group website: https://sites.google.com/view/qcvu/home
📍 Location: Vrije Universiteit Amsterdam
📄 More info + how to apply:
https://workingat.vu.nl/vacancies/phd-position-in-the-development-of-diagrammatic-many-body-perturbation-theories-amsterdam-1188295
🔬 Diagrammatic Many-Body Perturbation Theory for Molecular Excited States
We are looking for candidates for a fully funded 4-year PhD position at the Vrije Universiteit Amsterdam, starting between October and December 2025.
The PhD project focuses on advancing diagrammatic many-body perturbation theory (MBPT) for single- and two-body Green’s functions, with the goal of accurately describing charged and neutral excited states of molecules.
🧠 The work includes:
– Development of theoretical methods and algorithms
– Implementation into the AMS code (https://www.scm.com)
– Systematic study of vertex corrections in fully self-consistent GW within Hedin’s equations
This project builds on recent work from our group:
Bruneval & Förster, JCTC 20, 3218 (2024)
Förster & Bruneval, JPCL 15, 12526 (2024)
Förster, JCTC 21, 1709 (2025)
👨🏫 Supervision: Arno Förster
🔗 Group website: https://sites.google.com/view/qcvu/home
📍 Location: Vrije Universiteit Amsterdam
📄 More info + how to apply:
https://workingat.vu.nl/vacancies/phd-position-in-the-development-of-diagrammatic-many-body-perturbation-theories-amsterdam-1188295
SCM
SCM | Computational Chemistry & Materials Modeling Software
Amsterdam Modeling Suite: Accelerate chemistry & materials innovation. Advanced computational chemistry software for industrial & academic R&D
❤3
📩 The End of an Era: CCL Mailing List Shuts Down
After more than 30 years of service to the computational chemistry community, the Computational Chemistry List (CCL) is shutting down.
🧪 Created and maintained through the remarkable dedication of Dr. Jan Labanowski, the CCL became an essential hub of scientific exchange. His tireless work leaves an indelible legacy in the history of computational chemistry.
While it's sad to see the CCL come to an end, we are proud to be part of the vibrant community it fostered.
🙏 We wish Jan a wonderful and well-deserved retirement!
🔗 More about the CCL: https://en.wikipedia.org/wiki/Computational_Chemistry_List
After more than 30 years of service to the computational chemistry community, the Computational Chemistry List (CCL) is shutting down.
🧪 Created and maintained through the remarkable dedication of Dr. Jan Labanowski, the CCL became an essential hub of scientific exchange. His tireless work leaves an indelible legacy in the history of computational chemistry.
While it's sad to see the CCL come to an end, we are proud to be part of the vibrant community it fostered.
🙏 We wish Jan a wonderful and well-deserved retirement!
🔗 More about the CCL: https://en.wikipedia.org/wiki/Computational_Chemistry_List
Wikipedia
Computational Chemistry List
The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. According to the forum's web site, it is estimated that more than 3000 members in…
❤4👍3👀3🙏1
Scientists find new way to control electricity at tiniest scale
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
phys.org
Scientists find new way to control electricity at tiniest scale
Researchers at the University of California, Riverside, have uncovered how to manipulate electrical flow through crystalline silicon, a material at the heart of modern technology. The discovery could ...
❤3
📢 Postdoctoral Opportunity – Computational Chemistry/Physics
📍 University of California, Riverside – Prof. Bryan M. Wong’s Group
A new postdoctoral position is available immediately in the multidisciplinary group of Prof. Bryan M. Wong at UC Riverside, focusing on method development and applications in quantum-mechanical systems, including:
🧪 Time-dependent DFT
🔬 Electron scattering
🧭 Quantum dynamics in periodic or solvated systems
🔍 Additional areas (optional depending on expertise):
• Excited states • Plasmonics • DFTB • ML for materials
Collaboration with Lawrence Berkeley National Lab (LBNL) on exascale/TD-DFT projects is also possible.
📌 Responsibilities:
• Perform and develop quantum calculations
• Publish research articles
• Mentor graduate students
• Present at conferences
💰 Salary per UC scale and experience.
🌐 Group website: www.bmwong-group.com
📧 Apply by sending CV + expertise summary to: bryan.wong@ucr.edu
📍 University of California, Riverside – Prof. Bryan M. Wong’s Group
A new postdoctoral position is available immediately in the multidisciplinary group of Prof. Bryan M. Wong at UC Riverside, focusing on method development and applications in quantum-mechanical systems, including:
🧪 Time-dependent DFT
🔬 Electron scattering
🧭 Quantum dynamics in periodic or solvated systems
🔍 Additional areas (optional depending on expertise):
• Excited states • Plasmonics • DFTB • ML for materials
Collaboration with Lawrence Berkeley National Lab (LBNL) on exascale/TD-DFT projects is also possible.
📌 Responsibilities:
• Perform and develop quantum calculations
• Publish research articles
• Mentor graduate students
• Present at conferences
💰 Salary per UC scale and experience.
🌐 Group website: www.bmwong-group.com
📧 Apply by sending CV + expertise summary to: bryan.wong@ucr.edu
❤4
New GOAT and DOCKER Features - ORCA 6.1 Release Event - 10
https://youtube.com/watch?v=CIwyu0FH5RU&si=eiPq9cM5hkZRmNLA
https://youtube.com/watch?v=CIwyu0FH5RU&si=eiPq9cM5hkZRmNLA
❤4
Opportunity for computational chemist at Vertex (Boston MA USA) ref: REQ-26016 #CADD #CompChem #cheminformatics #ChemJobs
https://vrtx.wd501.myworkdayjobs.com/en-US/Vertex_Careers/job/Boston-MA/Computational-Chemistry-Senior-Research-Scientist_REQ-26016?shared_id=c4246a60-3e55-4e8e-90b4-48ad3d83bdde
https://vrtx.wd501.myworkdayjobs.com/en-US/Vertex_Careers/job/Boston-MA/Computational-Chemistry-Senior-Research-Scientist_REQ-26016?shared_id=c4246a60-3e55-4e8e-90b4-48ad3d83bdde
Myworkdayjobs
Computational Chemistry Senior Research Scientist
Job Denoscription Research Scientist, Computational Drug Design General Summary: We are seeking a highly motivated and experienced computational chemist to join our Computational Drug Design group in Boston. This individual will be responsible for contributing…
❤3👍1
IGMPlot - A code using either promolecular or QM density with IGM-δg index for detecting and plotting interactions.
http://igmplot.univ-reims.fr
http://igmplot.univ-reims.fr
❤3
🚨 NOW OPEN: RFP for Anton 3 – Specialized MD Supercomputer Access
The Pittsburgh Supercomputing Center (PSC) is requesting proposals to compute on Anton 3, a supercomputer designed by D. E. Shaw Research for ultra-fast molecular dynamics (MD) simulations of biological systems with millions of atoms.
⚡️ Anton 3 can simulate microseconds per day and is available at no cost for non-commercial biomedical research.
👩🔬 Faculty and staff at U.S. academic or non-profit institutions — including first-time Anton users — are encouraged to apply.
📅 Proposal deadline: Tuesday, October 21, 2025
📺 Two webinars to assist applicants will be held on Monday, September 22.
📄 Full RFP, benchmarks, and webinar registration:
👉 https://www.psc.edu/resources/anton
The Pittsburgh Supercomputing Center (PSC) is requesting proposals to compute on Anton 3, a supercomputer designed by D. E. Shaw Research for ultra-fast molecular dynamics (MD) simulations of biological systems with millions of atoms.
⚡️ Anton 3 can simulate microseconds per day and is available at no cost for non-commercial biomedical research.
👩🔬 Faculty and staff at U.S. academic or non-profit institutions — including first-time Anton users — are encouraged to apply.
📅 Proposal deadline: Tuesday, October 21, 2025
📺 Two webinars to assist applicants will be held on Monday, September 22.
📄 Full RFP, benchmarks, and webinar registration:
👉 https://www.psc.edu/resources/anton
PSC
Anton 3
❤8
SimplifyHPC — GAMESS Edition
Transform computational chemistry with the easiest GAMESS installation and management solution.
Pricing: Not free — inexpensive (US$ 20).
Make quantum chemistry simple: a complete, ready-to-use GAMESS environment with an intuitive GUI for researchers, educators, and students. No complex setup. Just install, run, and compute.
Key Features
📦 Complete GAMESS Bundle
• Pre-configured GAMESS executables (parallel & serial)
• Integrated Microsoft MPI support
• DFTB parameter sets included
• All auxiliary data bundled
🖥 User-Friendly Interface
• Intuitive project management
• Real-time calculation monitoring
• Automatic simulation organization
• Built-in progress tracking
🚀 Advanced Capabilities
• Parallel processing support (2+ cores)
• Multiple database management
• Comprehensive output analysis
• Flexible working directory configuration
🧪 Professional Workflow
• Research group organization
• Detailed simulation denoscriptions
• Status filtering & search
• Centralized file management
Perfect For
• Academic researchers in quantum chemistry
• Educators teaching computational chemistry
• Students learning molecular modeling
• Industry scientists doing chemical analysis
• Small institutions without dedicated IT support
https://apps.microsoft.com/detail/9n8m9drkldph?hl=en-US&gl=US
Transform computational chemistry with the easiest GAMESS installation and management solution.
Pricing: Not free — inexpensive (US$ 20).
Make quantum chemistry simple: a complete, ready-to-use GAMESS environment with an intuitive GUI for researchers, educators, and students. No complex setup. Just install, run, and compute.
Key Features
📦 Complete GAMESS Bundle
• Pre-configured GAMESS executables (parallel & serial)
• Integrated Microsoft MPI support
• DFTB parameter sets included
• All auxiliary data bundled
🖥 User-Friendly Interface
• Intuitive project management
• Real-time calculation monitoring
• Automatic simulation organization
• Built-in progress tracking
🚀 Advanced Capabilities
• Parallel processing support (2+ cores)
• Multiple database management
• Comprehensive output analysis
• Flexible working directory configuration
🧪 Professional Workflow
• Research group organization
• Detailed simulation denoscriptions
• Status filtering & search
• Centralized file management
Perfect For
• Academic researchers in quantum chemistry
• Educators teaching computational chemistry
• Students learning molecular modeling
• Industry scientists doing chemical analysis
• Small institutions without dedicated IT support
https://apps.microsoft.com/detail/9n8m9drkldph?hl=en-US&gl=US
👍5❤2
🧪 Job Alert – Machine Learning Scientist at Roche (Basel, Switzerland)
🔗 https://roche.wd3.myworkdayjobs.com/roche-ext/job/Basel/Machine-Learning-Scientist-for-Drug-Discovery_202507-117925-2
Roche is hiring a Machine Learning Scientist to join their Computational Sciences Center of Excellence, focusing on generative ML for large molecule drug discovery 🧠💊.
🎯 Key Responsibilities:
• Apply ML to antibody engineering & de novo macromolecule design
• Use structural biology & biological datasets
• Collaborate across Roche’s global research teams
• Drive publications and internal innovation
🧑🔬 Requirements:
• PhD (or MS + 3y industry) in CS, CompBio, Structural Biology
• Experience with PyTorch, TensorFlow or JAX
• Background in diffusion models, LLMs, protein design
• Strong research record (NeurIPS, ICML, ICLR, etc.)
💼 Full-time position in Basel, Switzerland
#MachineLearning #DrugDiscovery #Roche #DeepLearning #ComputationalBiology #Hiring #AI #ProteinDesign
🔗 https://roche.wd3.myworkdayjobs.com/roche-ext/job/Basel/Machine-Learning-Scientist-for-Drug-Discovery_202507-117925-2
Roche is hiring a Machine Learning Scientist to join their Computational Sciences Center of Excellence, focusing on generative ML for large molecule drug discovery 🧠💊.
🎯 Key Responsibilities:
• Apply ML to antibody engineering & de novo macromolecule design
• Use structural biology & biological datasets
• Collaborate across Roche’s global research teams
• Drive publications and internal innovation
🧑🔬 Requirements:
• PhD (or MS + 3y industry) in CS, CompBio, Structural Biology
• Experience with PyTorch, TensorFlow or JAX
• Background in diffusion models, LLMs, protein design
• Strong research record (NeurIPS, ICML, ICLR, etc.)
💼 Full-time position in Basel, Switzerland
#MachineLearning #DrugDiscovery #Roche #DeepLearning #ComputationalBiology #Hiring #AI #ProteinDesign
❤8