Solid polymer electrolytes with LiClO4 – Theoretical study of polyvinylidene halides
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sciencedirect.com/science/articl…

Preorganization Effects on Eu(III) Ion Coordination by Dipyridyl-Phenanthroline Ligands: A Combined Experimental and Theoretical Analysis
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pubs.acs.org/doi/abs/10.102…

Enantiopure [6]-Azairidahelicene by Dynamic Kinetic Resolution of a Configurationally Labile [4]-Helicene
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onlinelibrary.wiley.com/doi/abs/10.100…

9-Borafluoren-9-yl and diphenylboron tetracoordinate complexes of 8-quinolinolato ligands with heavy-atoms substituents: synthesis, fluorescence and application in OLED devices
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Theoretical Insights into the Hole Mobility Anisotropy of Heteroarenes and Their Derivatives
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pubs.acs.org/doi/abs/10.102…

Structures, spectroscopy, binding and clustering energies of the hydrated copper dication clusters
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Gold(Ⅰ) organometallics with alkynyl and N-heterocyclic carbene ligands and their medicinal and computational chemistry evaluation as prospective anticancer drugs
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Navigating through the coordination preferences of heavy alkaline earth metals: Laying the foundations for 223Ra- and 131/135mBa-based targeted alpha therapy and theranostics of cancer
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sciencedirect.com/science/articl…

Rational Electrolytes Design for Li-Metal Batteries Operated Under Extreme Conditions: A Combined DFT, COSMO-RS, and Machine Learning Study
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assets.researchsquare.com/files/rs-42048…

Removal and photocatalytic degradation of methylene blue on ZrO2 thin films modified with Anderson-Polioxometalates (Cr3+, Co3+, Cu2+): An experimental and theoretical study
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Polaronic defect enhances optoelectronic and transport properties of blue phosphorene quantum dots using first-principles methods
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Spectroscopic Characterization of Highly Excited Neutral Chromium Tricarbonyl
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pubs.acs.org/doi/full/10.10…

Reactivity of Palladium(II)-η3-Allyl Complexes with Chalcogenolates: A Density Functional Study of Their Antitumor Implications
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pubs.acs.org/doi/full/10.10…

Multiple Bonding in AeN- (Ae = Ca, Sr, Ba)
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…mistry-europe.onlinelibrary.wiley.com/doi/10.1002/ch…

The effect of ancillary ligands on hydrocarbon C–H bond functionalization by uranyl photocatalysts
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pubs.rsc.org/en/content/art…

Ultrafast Excited-State Nonadiabatic Dynamics in Pt(II) Donor–Bridge–Acceptor Assemblies: A Quantum Approach for Optical Control
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pubs.acs.org/doi/full/10.10…

Coordination competency of a flexible polyfunctional tripodal framework: an insight on solution thermodynamics and DFT studies
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link.springer.com/article/10.100…

Investigating the dilute magnetic semiconductor behavior of 4d transition metal adsorption on B4C3
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Interactions of phosphate, phosphine oxide and phosphoramide ligands with Th(IV)
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Computational study of Fe- and Mn-decocted hexagonal boron nitride for hydrogen storage applications
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