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20062026
most citedQuantum Chemistry in the Age of Quantum Computing

1.5k citations

135 papers

physics.atm-clus2026

Reflections on future problems in cluster science

K. Hansen, V. V. Kresin, R. Alhyder +22

This article is a collection of contributions from speakers at the 2025 DEAMN [Dynamics of Electrons in Atomic and Molecular Nanoclusters] workshop at the Majorana Centre in Erice.…

physics.chem-ph2025

Slater-Condon Rules and Spin-Orbit Couplings: 2-(2-(2,5-Dimethoxybenzylidene)hydrazineyl)-4-(trifluoromethyl)thiazole a test case

Hasnain Mehmood, Tashfeen Akhtar, Jesús Espinosa-Romero +3

Light-atom chromophores can display properties often associated with heavy-atom compounds, such as intersystem crossing leading to phosphorescence and singlet oxygen generation, ye…

quant-ph2025

Roadmap to planar electron-ion point Paul trap

Niklas Vilhelm Lausti, Vineet Kumar, Ivan Hudák +2

We present a technical guide to developing a quantum-mechanical system with co-trapped laser-cooled ions and electrons, aiming to utilize this mixed-species system in quantum compu…

physics.comp-ph2025★ 10 cited

A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors

Jakub Martinka, Lina Zhang, Yi-Fan Hou +4

Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH).…

cond-mat.mtrl-sci2025★ 1 cited

Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs

Irena Matulkova, Ladislav Bohaty, Petra Becker +6

This study aimed primarily at completing and extending the characterization of the crystallographic, spectroscopic and optical properties of polar, biaxial, optically negative 2-am…

cond-mat.mes-hall2025★ 1 cited

Valley Emission and Upconversion in Isotopically Engineered Monolayer WS under Resonant Excitation

Rahul Kesarwani, Vaibhav Varade, Artur Slobodeniuk +2

In the quest to optimize the optoelectronic and valleytronic properties of 2D materials, various strategies such as strain engineering, doping, and heterostructuring have been expl…