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Journal of Computational Chemistry|October 12, 2018
A comparative analysis of symmetric diketopyrrolopyrrole-cored small conjugated molecules with aromatic flanks: From geometry to charge transportDeyan Raychev, Gotthard Seifert, Jens-Uwe Sommer, et al.Journal of Computational Chemistry|October 12, 2018
Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on oceanKohei Shimamura, Fuyuki Shimojo, Aiichiro Nakano, et al.Journal of Computational Chemistry|October 14, 2018
Efficient algorithm for expanding theoretical electron densities in canterakis-zernike functionsGabriel A Urquiza-Carvalho, Gerd B Rocha, Rafael LópezJournal of Computational Chemistry|October 14, 2018
A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregatesWenlan Liu, Sofia Canola, Andreas Köhn, et al.Journal of Computational Chemistry|October 14, 2018
Hybrid density functional study on the electronic structures and properties of P3HT-PbS and P3HT-CdS hybrid interface for photovoltaic applicationsThao P Nguyen, Ji Hoon ShimJournal of Computational Chemistry|June 1, 2019
Quantum effects on the stability of the He5 I2 van der Waals conformersÁlvaro Valdés, Rita ProsmitiJournal of Computational Chemistry|May 24, 2019
KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadingsPanagiotis D Kolokathis, Oleg M BraunJournal of Computational Chemistry|October 4, 2018
Diving into chemical bonding: An immersive analysis of the electron charge rearrangement through virtual realityAndrea Salvadori, Marco Fusè, Giordano Mancini, et al.Journal of Computational Chemistry|May 16, 2019
Incremental solver for orbital-free density functional theoryFrançois Rousse, Stéphane RedonJournal of Computational Chemistry|May 16, 2019
Development of an ATP force field for coarse-grained simulation of ATPases and its application to the maltose transporterRyosuke Hirano, Tsubasa Yabuchi, Minoru Sakurai, et al.Pageof 598