Sakshi Nain
@SakshiNain05
Followers
129
Following
2K
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4
Statuses
152
Researcher, Computational Chemist
Mohali, India
Joined April 2022
Curious about how one cyclic ring can induce changes in the magnetic anisotropy of sandwich molecular magnets? Give it a read! @ehesan @InorgChem @INSTMohali @EhesanLab
https://t.co/yYV0r3Bje4
pubs.acs.org
Among lanthanide-based single-molecule magnets (SMMs), erbium(III) is a Kramers ion, apart from dysprosium(III), which provides magnetic bistability in the presence of a suitable coordination...
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Spin electric effect and its anisotropy on a chiral Dy complex @J_A_C_S. Many thanks to @LeonardoTaccon1 for his stamina. @matteobriganti2 @RazaArsen @GroupSlageren, @lorenzo_tesi @UNI_FIRENZE @ERC_Research is always cool!
pubs.acs.org
The Spin-Electric Effect (SEE) on molecules─the influence of external electric fields on molecular spin states─offers a compelling route toward low-power molecule-based spintronic applications....
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We know you have all been curious about organometallic complexes after uranium, so we wrote a handy review discussing the challenges and advancements published in @NatRevChem! This was a massive undertaking along with Ross + Cameron + @ConradGoodwin. https://t.co/mc3FxTPh5p
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Inverse Trans Influence and Uranium-Arene σ-Bonding Drive Molecular Geometry: Ligand Modification from Hard to Soft Flips the Oxide from Axial to Equatorial | Journal of the American Chemical Society @UniFAU @uiowa @usd
pubs.acs.org
A rare example of an equatorially bound terminal uranium(V) oxo complex in a chelating sulfur-based ligand environment, namely [(mes(Me,AdArS)3)UV(Oeq)(THF)] (2), is presented. Octahedrally coordin...
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A new dysprosium complex that retains magnetic memory at 100K could drastically reduce the space required to store large amounts of information in modern data centres. https://t.co/WYKZnBk4LR
chemistryworld.com
A new dysprosium-based single-molecule magnet works at higher temperatures than others in its class
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Can you believe that APICAL ligands can be used to INCREASE the relaxation time in PROLATE lanthanide complexes? @LeonardoTaccon1 @ERC_Research @UNI_FIRENZE @InorgChem
https://t.co/uB7UUL2Eyp
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Just published in @InorgChem @ACSPublications Spin Coherence and Electron Spin Distribution of a Silver(II) S = 1/2 Molecular System. Thank you to all the collaborators and special congrats to first author @Joan_Serra_25 @In2Ub @QuimicaUB
pubs.acs.org
The spin–lattice relaxation time, spin coherence, and spin distribution have been studied through ac susceptometry, pulse EPR, and ultralow-frequency Raman spectroscopy on a silver(II)-derived...
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#OnTheCover A Novel Synthetic Pathway to Lanthanide Triple-Decker Complexes: Selective Expansion of a Sandwich Complex by an Insertion Reaction (Peter W. Roesky and co-workers) https://t.co/wI7s1hAvjs
@AKRoesky • https://t.co/HRSP5ymaq2
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Twenty case studies showing theoretical predictions in chemistry that were later confirmed experimentally. #CompChem
https://t.co/jIH50iFZMi
degruyterbrill.com
For decades, computational theoretical chemistry has provided critical insights into molecular behavior, often anticipating experimental discoveries. This review surveys twenty notable examples from...
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Have you ever seen a Single Molecule Magnet on the surface kidnapping lithium ions as a UFO? Me neither... Before this work! Finally out on @ScienceAdvances a great collaboration between @UNI_FIRENZE and @UniKonstanz:
science.org
Chemical redox doping allows efficient switching of magnetic exchange in a single-molecule magnet.
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Excited to present our latest study on two new terbium complexes supported by bulky bis(amide) ligands 😊😎🥳🎉! One constitutes a formally divalent terbium complex with single-molecule magnet behavior 🧲! Published in @InorgChem! https://t.co/sR5nW2I2eD
@GroupDemir @MSUChem
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In their latest work, Eric J. Schelter and his colleagues have shown that 4f orbitals can play an essential role in guiding the reaction of a molecule attached to a lanthanide.
cen.acs.org
Not known for their outgoing nature, 4f orbitals have been caught steering a reaction for the first time
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@AKRoesky disclosed a new reaction pathway, in which for the first time a lanthanide half-sandwich unit inserts into an existing sandwich complex. As result a triple decker complex is formed. #openaccess 🔓
onlinelibrary.wiley.com
A new reaction pathway is disclosed, in which for the first time a lanthanide half-sandwich unit inserts into an existing sandwich complex. As a result, a triple-decker complex is formed, which can...
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☄️ Just out as preprint: Generating new coordination compounds via mutlireference simulations, genetic algorithms and machine learning: the case of Co(II) molecularnmagnets. https://t.co/GfJqSeXq7j Great work by Lion @khatibi_za and @ALoreMariano
@ERC_Research
arxiv.org
The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations and experiments. In the case of magnetic molecules, this...
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High valent lanthanide, inverted ligand field and associated challenges..What a fun project to work on! Many thanks to @bessvlai, team @f_orbitals and @Popov_Group for this wonderful collaboration.
Excited to share the final version of Pr5+, now out in Nature Chemistry! Many thanks to co-authors, this was a huge lift from all fronts
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s-Block Metal-Lanthanide Bonding: Direct Comparison of Mg–Yb and Mg–Ca Complexes | Journal of the American Chemical Society @VUBrussel @UniFAU
pubs.acs.org
Despite considerable progress in understanding the fundamental aspects of metal–metal bonding, lanthanide-metal bonding is limited to interactions between lanthanide (Ln) metals and electron-rich p-...
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Have a look at this recently published paper! Former postdoc Soumi Haldar studied single-molecule magnets with post-CASSCF methods to predict the spin-phonon relaxation time. @JCIM_JCTC @UChiChemistry
pubs.acs.org
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as the...
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Double-Decker Ferrocene Analogue Derived from Flexible 14π Triphyrin(2.1.1) along with an Unusual Diels–Alder Adduct: Synthesis, Characterization, and Mechanistic Studies https://t.co/4uDlWwWHLO Sharma, Panda, and co-workers @InorgChem #iron #14pi #triphyrin #Fc #MD
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New work out by @rcsabya and undergrad co-author Naomi Rehberg! Continuing our interest in actinide-arene and borohydride bonds.
pubs.acs.org
The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with soft-donor ligands....
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Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation Out in @JCIM_JCTC today 🥳 Excellent work of @SoumiHaldar1 from @GagliardiGroup and our own @ALoreMariano
@ERC_Research
@TCD_physics
https://t.co/obLGumDBBq
pubs.acs.org
Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as the...
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