Turbomole
@TurbomoleX
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🔬 Exploring computational chemistry with TURBOMOLE. Sharing breakthroughs, insights, and research in molecular science from the global scientific community.
Karlsruhe
Joined January 2025
🚀 Exciting news! TURBOMOLE 7.9 is here, packed with groundbreaking features for quantum chemistry:. 🌟 Highlights:.• Advanced Density Functional Embedding Theory (DFET) for multi-scale modeling. • Relativistic EPR hyperfine couplings with scalar and non-scalar methods. •
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🧪 Postdoctoral Opportunity in Theoretical Chemistry . Applications are invited for a Postdoctoral Researcher position in theoretical chemistry at the Institute of Physical Chemistry, Polish Academy of Sciences (IChF) in Warsaw, Poland, as part of the MSCA-Cofund BS4S (“Basic
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🚀 New in TURBOMOLE: Gradients for ground & excited states now available for CC2 and ADC(2) models in both PCM and explicit solvent environments. 🔬 Developed by Christof Hättig & Daniel Pausch, this work enables full geometry optimizations in solution. 📄 Read the full study:
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🔬 Join us at the CAAPS Workshop: Recent Advancements in Electronic Structure Calculations!. 📅 October 22–24, 2025.📍 University of Augsburg, Germany. Connect with experts in electronic structure theory, quantum chemistry, and the TURBOMOLE community. Discover new features,
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🚀 Pushing the limits of excited state calculations for lanthanides! 🚀. A new study in PCCP showcases the power of 2c CAS-CI calculations - implemented in TURBOMOLE - for accurate ionization energies, atomic levels & crystal-field splittings in lanthanide ions. 🔍 Read more:
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🧪 New Frontiers in Fluorine Chemistry!. We’re thrilled to see TURBOMOLE powering the quantum chemical investigations in “A Joyful Journey: Tungsten(VI) and Tungsten(V) Fluorides Meet N-Heterocyclic Carbenes” (Angew. Chem. Int. Ed. 2025). From bonding insights to geometry
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🚨 Postdoc Opening – Quantum Transport & Nanostructures. Join the Pauly Group @UniAugsburg (Theoretical Physics I) on cutting-edge research in charge & heat transport, excited states, DFT, NEGF & TURBOMOLE development!. 📍 2-year position, extension possible.🧠 PhD in.
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🚨 Just published in Angew. Chem. Int. Ed. Researchers report the first insertion of a lanthanide half-sandwich unit into an existing complex, yielding unprecedented triple-decker sandwich compounds. 🧪✨. TURBOMOLE played a central role in uncovering the reaction mechanism,
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🚀 New in Chemical Physics Letters. Can position-dependent exact-exchange admixture improve double hybrids?. Researchers from TU Berlin present the first range-separated local double hybrids (RSLDHs) using both human-designed and neural-network-based local mixing functions. Their
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🚀 New in TURBOMOLE: Efficient, integral-direct calculation of the molecular Berry curvature in finite magnetic fields – based on a novel pseudomomentum-translational sum rule. 🔗 💡 The new sum rule links Berry curvature to the gradient of electronic.
pubs.aip.org
The molecular Berry curvature plays an important role for electronic structure calculations within the adiabatic Born–Oppenheimer approximation and is connected
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🧠 New in J. Chem. Theory Comput.: PyCPET. This open-source Python toolkit enables dynamic, high-resolution 3D analysis of electric fields in enzymes, revealing the role of electrostatics in catalysis. 🧪🔬. TURBOMOLE powers QM/MM calculations in this work. 💪. 📖
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🎉 Another milestone for science powered by Turbomole!. The paper “Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors” has been ranked in the Top 10% most-viewed articles of 2023 in Advanced Optical Materials! 🔬📈. 🔗
advanced.onlinelibrary.wiley.com
Brunel harmonic generation is identified in solid-state thin film organic semiconductors via a combined experimental and theoretical study. The samples are excited by strong near-infrared ultrashort...
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🔬 New in #TURBOMOLE: Analytical gradients for RPA with frozen-core approximation!. In JCTC, Bates & Eshuis present an efficient implementation of RI-RPA gradients using an extended Lagrangian — now with frozen cores. 🚀.✅ Up to 55% faster.✅ Maintains high accuracy.✅ Handles
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📢 Job Opportunity at the University of Wuppertal. 🖊️ Application Deadline: April 7, 2025.🔗 Apply online via (position no. 25055): 📩 Contact: Prof. Dr. Hilke Bahmann (bahmann@uni-wuppertal.de). A 1-year postdoc position is available in the group of Hilke.
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🔬 Seeking reliable quantum chemistry tools for sustainable tech development?. In a recent study on CO₂ capture using natural deep eutectic solvents, researchers employed TURBOMOLE to perform robust DFT simulations—revealing detailed intermolecular interactions and hydrogen
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A recent Nature Communications study on azetidine-2-carboxylic acid (AZE) biosynthesis leverages #Turbomole for quantum mechanical insights. ⚛️ Using #DFT calculations, the study reveals the mechanistic principles of SAM-dependent cyclization, highlighting the role of desolvation
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A recent study introduces an integral-direct #GOSTSHYP algorithm for simulating high-pressure effects on molecular and electronic structure. Implemented in #TURBOMOLE, the method reduces memory requirements and allows efficient calculations on extended molecular systems. It also
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Looking to refine your anharmonic vibrational analyses? .Consider combining #TURBOMOLE with the recently introduced pyVPT2. This interoperable setup streamlines the workflow for accurate anharmonic frequency calculations, offering robust and efficient ways to probe vibrational
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Check out the latest research leveraging #Turbomole for cutting-edge DFT calculations! In the study "Pseudomorphic Transformation in Nanostructured Thiophene-Based Materials," Turbomole was used to explore the supramolecular and electronic interactions in organic multicomponent
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