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Journal of Computational Chemistry|July 9, 2020
Electronic structure benchmark calculations of CO2 fixing elementary chemical steps in RuBisCO using the projector-based embedding approachOscar A Douglas-Gallardo, Ian Shepherd, Simon J Bennie, et al.Journal of Computational Chemistry|February 4, 2020
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysisGianluca Ciancaleoni, Leonardo BelpassiJournal of Computational Chemistry|March 26, 2020
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pHFilip Šebesta, Jakub Šebera, Vladimír Sychrovský, et al.Journal of Computational Chemistry|December 15, 2020
Fragmentation of natural orbital occupation numbers-based diagnostic of differential multireference character in complexes with hydrogen bondsMartin Šulka, Matúš DubeckýJournal of Computational Chemistry|December 14, 2020
Superposition of waves or densities: Which is the nature of chemical resonance?Yang WangJournal of Computational Chemistry|May 28, 2021
Response to comment on "Superposition of waves or densities: Which is the nature of chemical resonance?"Yang WangJournal of Computational Chemistry|March 1, 2021
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectraAlexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, et al.Journal of Computational Chemistry|September 12, 2022
Hydrogen storage capacity of Be2 (NLi)2 cluster with ultra-short beryllium-beryllium distanceKangkan Sarmah, Amlan J Kalita, Dimpul Konwar, et al.Journal of Computational Chemistry|September 30, 2021
A new protocol for the identification of singlet fission sensitizers through computational screeningDiego López-Carballeira, Tomáš PolcarJournal of Computational Chemistry|April 21, 2022
Polarization energies in the fragment molecular orbital methodDmitri G FedorovPageof 598