Ahmet Altun
@ahmetaltunfatih
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Our new paper introducing LEDAW, a Python tool for automated Local Energy Decomposition (LED) workflows, is now published in JCIM! https://t.co/vP3QRUlJ7D
@ACSPublications
pubs.acs.org
Accurate interaction energies can be obtained using high-level quantum chemical methods such as DLPNO–CCSD(T) and its HFLD variant in ORCA. The local energy decomposition (LED) scheme helps interpret...
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In our new @JOC_OL paper, we show the deaminative cyanation of anilines using our nitrate reduction approach along with a theoretical study that points towards an oxylanion radical transfer mechanism that generates NO2 from nitrate! Open access! 🔓 https://t.co/MgG3ZrEMxm
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The nitrate reduction saga continues... Very happy that the 2nd follow-up paper of our nitrate reduction strategy is finally out in @J_A_C_S ! 🥳 open access 🔓 https://t.co/klX2SlKT5R
pubs.acs.org
Preparation of arylsulfonic acids and derivatives can be achieved under mild conditions from aryldiazonium salts, although conventional methods often require isolation or accumulation of these...
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Our recently developed fp-LED scheme offers powerful insights into the intricate balance of interactions that drive molecular systems—an exciting step forward in understanding polymorphism and beyond. Check it out here:
pubs.rsc.org
A computational workflow is proposed to quantify and rationalize the relative stability of different structures of molecular crystals using cluster models and quantum chemical methods. The Hartree–...
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Our latest research extending the Local Energy Decomposition (LED) scheme to quantify all pairwise noncovalent interactions within complex molecular systems, leading to fp-LED, has been published as a "Hot Paper" in Angewandte Chemie! Check it out here:
onlinelibrary.wiley.com
A fragment-pairwise Local Energy Decomposition (fp-LED) Scheme is introduced for precise quantification of individual interactions within complex molecular systems. Applications across diverse...
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Explore our latest review paper on our research endavour for accurately quantifying London dispersion and developing cost-effective quantum-chemical methods based on such quantifications: https://t.co/lxwoXT50dk
pubs.acs.org
ConspectusLondon dispersion (LD) forces are ubiquitous in chemistry, playing a pivotal role in a wide range of chemical processes. For example, they influence the structure of molecular crystals, the...
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Our latest Science paper introduces a diazonium chemistry paradigm shift, eliminating explosion risks in Sandmeyer reaction—observed since its development 140 years ago. https://t.co/R1nkSWvwoF
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Our study on the accuracy of PNO-based local correlation methods for challenging transition-metal complexes published in JCTC: https://t.co/RCmpfq0PlQ
pubs.acs.org
While the domain-based local pair natural orbital coupled-cluster method with singles, doubles, and perturbative triples (DLPNO-CCSD(T)) has proven instrumental for computing energies and properties...
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Our latest combined experimental and computational work on the limits of intramolecular London dispersion in solution published in JACS:
pubs.acs.org
We present an experimental study of a cyclooctatetraene-based molecular balance disubstituted with increasingly bulky tert-butyl (tBu), adamantyl (Ad), and diamantyl (Dia) substituents in the...
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