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The Journal of Physical Chemistry. A|September 4, 2024
The Role of Spin-Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl DyesJustin J Talbot, Thomas P Cheshire, Stephen J Cotton, et al.Proceedings of the National Academy of Sciences of the United States of America|October 5, 2017
Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport modelsMeenesh R Singh, Jason D Goodpaster, Adam Z Weber, et al.Proceedings of the National Academy of Sciences of the United States of America|March 21, 2007
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emissionYoung Min Rhee, Timothy J Lee, Murthy S Gudipati, et al.The Journal of Chemical Physics|October 31, 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductorsJoonho Lee, Xintian Feng, Leonardo A Cunha, et al.Physical Chemistry Chemical Physics : PCCP|August 25, 2022
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approachJuan E Arias-Martinez, Leonardo A Cunha, Katherine J Oosterbaan, et al.Journal of Chemical Theory and Computation|July 6, 2024
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic SignaturesLiping Liu, Qiang Xu, Leonardo Dos Anjos Cunha, et al.Chemical Science|November 21, 2025
Beyond real: alternative unitary cluster Jastrow models for molecular electronic structure calculations on near-term quantum computersNikolay V Tkachenko, Hang Ren, Wendy M Billings, et al.Proceedings of the National Academy of Sciences of the United States of America|May 10, 2017
Ab initio dynamics and photoionization mass spectrometry reveal ion-molecule pathways from ionized acetylene clusters to benzene cationTamar Stein, Biswajit Bandyopadhyay, Tyler P Troy, et al.Journal of the American Chemical Society|February 26, 2019
Explaining the Incorporation of Oxygen Derived from Solvent Water into the Oxygenated Products of CO Reduction over CuEzra L Clark, Jonathan Wong, Alejandro J Garza, et al.The Journal of Physical Chemistry. A|November 5, 2015
Combined Experimental and Theoretical Study on the Formation of the Elusive 2-Methyl-1-silacycloprop-2-enylidene Molecule under Single Collision Conditions via Reactions of the Silylidyne Radical (SiH; X(2)Π) with Allene (H2CCCH2; X(1)A1) and D4-Allene (D2CCCD2; X(1)A1)Tao Yang, Beni B Dangi, Pavlo Maksyutenko, et al.Pageof 44