Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, is a method of choice for the nonempirical prediction of the electronic structure of finite systems. This method has
Ramasubramaniam, Ashwin +11 more
core +1 more source
A Molecular Electron Density Theory Study of the Domino [4+2]/[3+2] Cycloaddition Leading to a Tricyclic 1,2-Oxazine Nitrones. [PDF]
MoleculesKącka-Zych A, Domingo LR.
europepmc +1 more source
Advanced Functional Materials, EarlyView.A self‐healable polymer matrix, crosslinked via dynamic imine bonds, is synergistically coupled with a LiPF6–LiDFOB dual‐salt system to decouple Li+ from the polymer matrix, enabling fast Li+ transport. This strategy offers an effective pathway toward high‐performance, next‐generation gel‐polymer‐based Li‐metal batteries.
Soumallya Banerjee +10 more
wiley +1 more source
Electrophilic allenes participate in polar Diels-Alder reactions: study of the reactivity and site-, regio- and stereoselectivity from a molecular electron density theory perspective. [PDF]
RSC AdvBigosińska A +3 more
europepmc +1 more source
Ga–O–Pt Electronic Bridges Bypass Single‐Site Constraints for pH‐Universal Hydrogen Evolution
Advanced Functional Materials, EarlyView.Well‐defined oxygen‐bridged Ga–O–Pt catalysts are constructed for pH‐universal hydrogen evolution, highlighting the relationship between oxygen‐bridged electronic coupling, rapid surface hydrogen redistribution, and superior catalytic performance. ABSTRACT Single‐site descriptors often fail to capture hydrogen evolution on heterometallic interfaces ...
Rui Wang +8 more
wiley +1 more source
Mechanistic Insights into Lewis Acid-Catalyzed Formal [3 + 2] Cycloadditions of Aziridines: A Molecular Electron Density Theory Study. [PDF]
MoleculesDomingo LR, Pérez P, Aurell MJ.
europepmc +1 more source
Advanced Functional Materials, EarlyView.A lead‐free tin‐based hybrid perovskite is designed in which stereochemically active lone‐pair electrons on tin distort the crystal lattice and break its symmetry. Blended into a flexible polymer, the material converts pressure into electricity at milliwatt‐scale power density and continues working far below freezing, powering a commercial wristwatch ...
Majid Haji Bagheri +12 more
wiley +1 more source
Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study. [PDF]
MoleculesDomingo LR, Pérez P.
europepmc +1 more source
Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br
Advanced Functional Materials, EarlyView.Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter +4 more
wiley +1 more source
A Molecular Electron Density Theory Study of the Competitiveness of Polar Diels⁻Alder and Polar Alder-ene Reactions. [PDF]
Molecules, 2018 Domingo LR +2 more
europepmc +1 more source