Results 91 to 100 of about 87,432 (237)

A New Paradox in Relativistic Quantum Mechanics [PDF]

open access: diamond, 2020
T Shivalingaswamy   +2 more
openalex   +1 more source

Local‐Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong‐Correlation Model

open access: yesJournal of Computational Chemistry, Volume 47, Issue 3, 30 January 2026.
A new local hybrid functional, LH25nP, is reported, that uses a neural‐network local mixing function for the position‐dependence of exact‐exchange admixture trained with a human‐designed strong‐correlation factor. It thereby escapes the usual zero‐sum game between delocalization and static‐correlation errors.
Artur Wodyński, Martin Kaupp
wiley   +1 more source

On Multilevel Energy‐Based Fragmentation Methods

open access: yesInternational Journal of Quantum Chemistry, Volume 126, Issue 3, January 30, 2026.
We investigate the working equations of energy‐based fragmentation methods and present ML‐SUPANOVA, a Möbius‐inversion‐based multilevel fragmentation scheme that enables adaptive, quasi‐optimal truncations to efficiently approximate Born‐Oppenheimer potentials across hierarchies of electronic‐structure methods and basis sets.
James Barker   +2 more
wiley   +1 more source

Earthquake Quantization [PDF]

open access: yesQuantum
In this homage to Einstein's 144th birthday we propose a novel quantization prescription, where the paths of a path-integral are not random, but rather solutions of a geodesic equation in a random background.
Benjamin Koch, Enrique Muñoz
doaj   +1 more source

Spectroscopic Fingerprinting of Coordination‐driven Spin States in Metal‐organic Architectures

open access: yesChemistry – A European Journal, Volume 32, Issue 3, 16 January 2026.
Coordination geometry controls spin states in Co‐TCNQ frameworks. Combined theory and XAS confirm the high‐spin Co2+ on graphene and establish a direct approach for spin‐state assignment in metal‐organic systems. ABSTRACT Determining the local geometry of metal‐organic architecture on substrates is challenging, as substrate interactions can alter the ...
Yan Yan Grisan Qiu   +10 more
wiley   +1 more source

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