Péter Nagy
@nagyrpeter
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Quantum Chemist, research associate professor, head of Molecular Quantum Simulation group @BME_en, developer of https://t.co/q9YF9PV4uV program package
Budapest, Hungary
Joined April 2021
Still #hiring! Please help to share/RT: @ERC_Research #postdocjobs & #PhDjobs @bme_en & https://t.co/q1GrU76NAs Development of #quantum #chemistry & #MachineLearning #compchem methods for molecular interactions & catalysis Details👇& https://t.co/fFrnkojjxl
#chempostdoc #ERCStG
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Two papers one after another are most read in @JCIM_JCTC, led by our group😃 - hybrid DFT quality thermochemistry @ 2xGGA speed: https://t.co/v8d28qITSZ - understanding DFT uncertainties in reactivity: https://t.co/EQm9tlCgsc Thank you for the interest https://t.co/SuSI6mp18P
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Congrats to #AlanAspuruGuzik (AC director, #UofT professor + @nvidia senior director), who has been named a #AI2050 Senior Fellow by @schmidtsciences. Alán is 1 of 28 researchers who will receive >$18 million to advance research in beneficial #AI. Read: https://t.co/v7uz0SbUYV
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#compchem #machinelearning #quantumcomputing We have several open positions and we are looking for: - 2 postdocs in machine learning to work on foundation models (theoretical developments) - 1 HPC engineer to work on quantum computing - 1 HPC engineer in the framework of ab
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Thank you all for the interest making our work 👇 one of the most read (well... downloaded) this month in @JCIM_JCTC: https://t.co/m7XAEDIQXp We are working to expand this #compchem project on unexpected DFT uncertainties in organic chemistry and tools to understand them.
Unforeseen DFT uncertainties in organic chemistry & new #compchem tools to understand and overcome them @JCIM_JCTC: - fast CCSD(T) reference via https://t.co/hBcIe18i04 - analysis of functional & density error components → more predictive DFT selection https://t.co/myYZKvVdwT
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Congratulations to fascinating #compchem work by Almaz Khabibrakhmanov & @TCPUniLu showing the significant influence of dispersion on electronic density. In a marginal part, we pushed our new CCSD density code in https://t.co/hBcIe18PPC beyond the previous limits to 70+ atoms.
Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See | Journal of the American Chemical Society
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QUID: 170-system QM benchmark of ligand-pocket motifs with CCSD(T) & QMC agreeing to ~0.5 kcal/mol. Decomposes NCIs, scores DFTs, flags FF/SE gaps—raising binding-energy fidelity for more reliable lead scoring in drug design. https://t.co/07U9iHJi2b
nature.com
Nature Communications - Accurate quantum mechanical benchmarks modeling ligand interactions with protein pockets are key in drug design. Here, such a large dimers dataset is created, analyzed, and...
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Skala is now available to everyone! Why are we releasing it? Because we’re not just aiming to publish a cool paper — we’re on a mission to bring DFT to chemical accuracy using deep learning. And to make real progress, we need the community’s feedback. #compchem
The wait is over! Microsoft Research is sharing Skala, the new exchange-correlation functional, marking a major milestone in the accuracy/cost trade-off in DFT. Help us learn from your testing so we can improve. Available on Azure AI Foundry and GitHub. https://t.co/XbOp9pC7ew
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Thermochem & barriers in quantum environments at hybrid DFT accuracy & ~2x GGA cost @JCIM_JCTC - local embedded subsystem (LESS) method in https://t.co/hBcIe18PPC - 30–90x speedup for 200 atoms - demo: practical homogeneous, heterogeneous & enzyme catal https://t.co/METDX9MmUt
pubs.acs.org
Reliable thermochemical modeling of reaction mechanisms requires hybrid DFT or higher-level models as well as inclusion of environment, conformer, thermal, etc. effects. Quantum embedding, such as...
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Next steps in #compchem benchmarking @NatureComms: - diverse drug-pocket interaction models - dual gold standard reference: CCSD(T) = DMC - physicochemical properties & atomic forces Led by Tkatchenko group @TCPUniLu, @MirelaPuleva, @Lmedranos88! https://t.co/TC0kCRn7U4
nature.com
Nature Communications - Accurate quantum mechanical benchmarks modeling ligand interactions with protein pockets are key in drug design. Here, such a large dimers dataset is created, analyzed, and...
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Unforeseen DFT uncertainties in organic chemistry & new #compchem tools to understand and overcome them @JCIM_JCTC: - fast CCSD(T) reference via https://t.co/hBcIe18i04 - analysis of functional & density error components → more predictive DFT selection https://t.co/myYZKvVdwT
pubs.acs.org
Decades of advancements and thousands of successful applications have contributed to the reliability of density functional theory (DFT) methods. Especially in main group chemistry, DFT predictions...
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🚨 PhD & Postdoc positions in Computational Chemistry 🚨 Funded by SNSF + ERC Starting Grant in my group @unifrChemistry (Fribourg 🇨🇭). Focus: ML × DFT (method development & applications). Please RT 🙏 📄 Info & apply:
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The call for the first 2y postdoc position on this new project with a start by early 2026 (Jan/Feb) is now live: https://t.co/itjCfMVqcj Please share & repost. Deadline is 14 Sept. Copenhagen is a truly wonderful place to live and we offer excellent terms of employment at DTU.
efzu.fa.em2.oraclecloud.com
Postdoctoral position within a new long-term project funded by the Novo Nordisk Foundation concerned with the development of novel computational methods for simulating chemical properties inherent to...
Very excited to announce that I’ve been awarded a research grant from the @novonordiskfond of 10M DKK (1.34M EUR) under the New Exploratory Research and Discovery (NERD) programme to work on a new 5y electronic-structure project beginning by early-2026. https://t.co/gHmB49vqOG
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New PostDoc opportunity in #CompChem at @UCLChemistry Join our exciting research to develop novel wavefunction theory for open-shell ground and excited states in molecules. Please share widely! https://t.co/byeHwH4NbA
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The 21st International Conference on Density Functional Theory and its Applications will take place in Donostia (Spain) from Aug 23–27, 2026. Save the dates! 🔬✨ https://t.co/7iimmusXo0
#DFT2026 Check out the lineup of speakers:
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Long & windy road of academic publishing! Few journal rejections and two years (!!!) after preprint, AIMNet2 paper was just published @ChemicalScience ! With 69 citations to it as of now, it's immediately part of 2025 HOT🌶️ Article collection. #compchem
https://t.co/zxo0UJqpeq
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25.1 release of MRCC #compchem package at https://t.co/hBcIe18i04: - feature review paper: https://t.co/Z4oh4ONwSx - basis set corrected double-hybrid DFT: https://t.co/MFNBYIAAdQ - MPI+OpenMP parallel & reduced-cost explicitly correlated MP2 & CCSD(T):
pubs.acs.org
Parallel algorithms to accelerate explicitly correlated second-order Mo̷ller–Plesset (MP2) and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] calculations and benchmarks on...
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If you are interested in catalysis and machine learning, we wrote a comprehensive review on the application of machine learning potentials in heterogeneous catalysis. https://t.co/hPcOw3jeOx
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Many thanks to all the developers and the great users. Code is free and open for academics and the new release is just out:
MRCC 2024 release is out: https://t.co/hBcIe18PPC New #compchem features 1/2: - restricted open-shell LNO-CC https://t.co/Nm6cYLJ9NS - density based basis set correction with local natural orbitals (LNO) https://t.co/KdyotsefoE - LNO review & tutorial:
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5 years of #compchem devel. in https://t.co/hBcIe18i04: - open-ended CC - fast closed- & open-shell LNO-CCSD(T) - basis set corrections: F12, density-based, floating AOs - excited state, hybrid WFT-DFT & gradient: reduced-cost, embedding, double-hybrids https://t.co/SKPsH9enfC
pubs.acs.org
mrcc is a versatile suite of quantum chemistry programs designed for accurate ab initio and density functional theory (DFT) calculations. This contribution outlines the general features and recent...
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