Results 51 to 60 of about 36,506 (166)

Reversible Dihydrogen Splitting and Diradical Reactivity of 1,4‐Digermabenzene‐1,4‐diide

ChemistryEurope, Volume 4, Issue 5, May 2026.
The diradical reactivity of the 1,4‐digermabenzene‐1,4‐diide, [(ADC)Ge]2, has been demonstrated with a range of substrates. Notably, it undergoes reversible dihydrogen splitting and radical coupling with TEMPO (2,2,6,6‐tetramethylpiperidinyloxyl = RO), forming [(ADC)GeH]2 and [(ADC)Ge(OR)]2, respectively.
Falk Ebeler, Yury V. Vishnevskiy, Jan‐Hendrik Lamm, Beate Neumann, Hans‐Georg Stammler, Rajendra S. Ghadwal   +5 more
wiley   +1 more source

Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm) as New Dirac Semimetals

, 2015
We report a new family of ternary 111 hexagonal LnAuSb (Ln = La-Nd, Sm) compounds that, with a 19 valence electron count, has one extra electron compared to all other known LnAuZ compound.
Cava, Robert J., Fuccillo, Michael K., Gibson, Quinn D., Krizan, Jason W., Schoop, Leslie M., Seibel, Elizabeth M., Webb, James B., Xie, Weiwei   +7 more
core   +1 more source

Matsupexole: A novel nonergot dopamine receptor agonist with sustained efficacy in a rat model of Parkinson's disease and limited off‐target activity

British Journal of Pharmacology, Volume 183, Issue 10, Page 2518-2532, May 2026.
Background and Purpose Dopamine receptor agonists, particularly targeting the dopamine D2L receptor (D2LR), have been used to treat Parkinson's disease (PD). However, valvular heart disease and somnolence, mainly caused by activating the serotonin 5‐HT2B receptor (5‐HT2BR) and dopamine D3 receptor (D3R), respectively, currently challenge their clinical
Takayuki Suzuki, Fumiki Oana, Masaki Oota, Yuma Handa, Osamu Kaminuma   +4 more
wiley   +1 more source

A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions [PDF]

, 2011
The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity.
Andres, Juan, Castillo, Raquel
core   +1 more source

Aromaticity‐Induced Spin State Switching and High‐Spin States in Non‐Alternant Polyradicals

Journal of Computational Chemistry, Volume 47, Issue 10, 15 April 2026.
The peculiar topology of some non‐alternant systems allows such a degree of freedom in favored spin‐alignment between unpaired electrons that the polyradical can be in low‐, intermediate‐, and high‐spin ground state. Thus, the modulation of resonance energy upon distortions of pro‐aromatic units via external stimuli may result in switching the lowest ...
Sergi Betkhoshvili, Ibério de P. R. Moreira, Jordi Poater, Josep Maria Bofill   +3 more
wiley   +1 more source

Method specific Cholesky decomposition : Coulomb and exchange energies [PDF]

, 2008
We present a novel approach to the calculation of the Coulomb and exchange contributions to the total electronic energy in self consistent field and density functional theory.
Alfredo Sánchez de Merás, Henrik Koch, Koch H., Linus Boman, Löwdin P. O.   +4 more
core   +2 more sources

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, Volume 36, Issue 32, 20 April 2026.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani, Shang‐Lin Yeh, Karuna Anna Sajeevan, Mica L. Pitcher, Dawson Alexander, Ratul Chowdhury, Amir Sheikhi   +6 more
wiley   +1 more source

Extensions to Extended Tight‐Binding Methods for Transition‐Metal Containing Systems

Journal of Computational Chemistry, Volume 47, Issue 7, March 15, 2026.
We present a new GFN2‐xTB implementation with a geometric direct minimization scheme and a Hubbard‐U correction. We demonstrate that the Hubbard correction improves linearity of the elctronic energy, stabilizes SCF convergence, and enables more accurate spin‐gap predictions in narrow application domains such as specific iron‐containing complexes ...
Siyavash Moradi, Rebecca Tomann, Martin Head‐Gordon, Christopher J. Stein   +3 more
wiley   +1 more source

Intercluster Bonds: On the Making of Extended Materials From Superatoms

Aggregate, Volume 7, Issue 3, March 2026.
The development of superatomic clusters as analogs to prototypical classical molecules represents a significant advancement in understanding chemical bonding in cluster‐based materials. This perspective explores advances in bonding concepts for understanding superatomic chemistry by applying classical bonding principles to cluster‐based materials ...
Alvaro Muñoz‐Castro
wiley   +1 more source

The Electronically Confined Space Analogy Elucidates How Second‐Row Triatomic 18‐Valence‐Electron Molecules Shape Life and Light

ChemistryOpen, Volume 15, Issue 3, March 2026.
The Electronically Confined Space Analogy explains ozone's unique UV absorption by linking bent 18‐valence‐electron structures to enhanced stability and photochemical activity, offering a molecular‐level rationale for its dominance as Earth's stratospheric UV filter.
Jordi Poater, Clara Viñas, Francesc Teixidor   +2 more
wiley   +1 more source