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Journal of Computational Chemistry|October 24, 2018
Photoelectron spectrum of NO2 - : SAC-CI gradient study of vibrational-rotational structuresTomoo Miyahara, Hiroshi NakatsujiJournal of Computational Chemistry|April 10, 2019
Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approachesAtsushi Ishikawa, Yoshitaka TateyamaJournal of Computational Chemistry|July 14, 2019
Trans-philicity (trans-influence/trans-effect) ladders for square planar platinum(II) complexes constructed by 35 Cl NMR probeAthanassios C TsipisJournal of Computational Chemistry|February 12, 2020
Fractional occupation numbers and self-interaction correction-scaling methods with the Fermi-Löwdin orbital self-interaction correction approachFredy W Aquino, Ravindra Shinde, Bryan M WongJournal of Computational Chemistry|August 12, 2020
Reliable radical stabilization energies from diffusion Monte Carlo calculationsManolo C Per, Emily K Fletcher, Ellen T Swann, et al.Journal of Computational Chemistry|October 23, 2019
Variational transition state theory rate constants and H/D kinetic isotope effects for CH3 + CH3 OCOH reactionsEdson F V de Carvalho, Guilherme D Vicentini, Tiago Vinicius Alves, et al.Journal of Computational Chemistry|August 28, 2020
Modeling the effect of ion-induced shock waves and DNA breakage with the reactive CHARMM force fieldIda Friis, Alexey Verkhovtsev, Ilia A Solov'yov, et al.Journal of Computational Chemistry|May 27, 2021
Comment on "Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?" [J. Comput. Chem. 2021, 42, 412-417]Frank Weinhold, Eric D GlendeningJournal of Computational Chemistry|April 2, 2021
A combined Monte Carlo/DFT approach to simulate UV-vis spectra of molecules and aggregates: Merocyanine dyes as a case studyBernardino Tirri, Gloria Mazzone, Alistar Ottochian, et al.Journal of Computational Chemistry|October 16, 2021
A complex Gaussian approach to molecular photoionizationAbdallah Ammar, Lorenzo Ugo Ancarani, Arnaud LeclercPageof 593