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   Articles with "localized orbital" as a keyword



Balancing H* Adsorption/Desorption by Localized 4f Orbital Electrons of Lanthanide Dopants in Carbon‐Encapsulated MoP for Boosted Hydrogen Evolution

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recommendations! Published in 2025 at "Advanced Science"

DOI: 10.1002/advs.202417583

Abstract: MoP is one of the most efficient catalysts for hydrogen evolution reaction (HER). However, molybdenum ion exhibits a strong adsorption ability for H* due to the abundant states in the conduction bands associated with the… read more here.

Keywords: lanthanide dopants; adsorption; orbital electrons; hydrogen evolution ... See more keywords

Localized orbital corrections for density functional calculations on transition metal containing systems

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recommendations! Published in 2017 at "Coordination Chemistry Reviews"

DOI: 10.1016/j.ccr.2017.02.014

Abstract: Abstract We describe a method that improves density functional theory (DFT) calculations for transition metal containing systems via a set of empirical localized orbital corrections applied to the d-electron manifold of the metal (DBLOC). The… read more here.

Keywords: density functional; calculations transition; transition metal; localized orbital ... See more keywords

A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte Carlo.

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recommendations! Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00111

Abstract: Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium- to large-sized molecules because of its accuracy and favorable polynomial scaling with system size.… read more here.

Keywords: quantum monte; energy; localized orbital; auxiliary field ... See more keywords

Localized orbital amyloidosis – A varied presentation

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recommendations! Published in 2022 at "Oman Journal of Ophthalmology"

DOI: 10.4103/ojo.ojo_148_21

Abstract: Localized orbital amyloidosis is rare, usually slowly progressive and benign disorder. The most common signs and symptoms include visible periocular mass, ptosis, proptosis, globe displacement, ocular motility disturbances, recurrent periocular subcutaneous hemorrhages, and dry eyes.… read more here.

Keywords: varied presentation; orbital amyloidosis; localized orbital; amyloidosis varied ... See more keywords