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Journal of Computational Chemistry|January 29, 2020
Performance of group additivity methods for predicting the stability of uranyl complexesEnric Petrus, Carles BoJournal of Computational Chemistry|October 28, 2021
MP-NeRF: A massively parallel method for accelerating protein structure reconstruction from internal coordinatesEric Alcaide, Stella Biderman, Amalio Telenti, et al.Journal of Computational Chemistry|April 28, 2022
The quest for a bidirectional auxetic, elastic, and enhanced fracture toughness material: Revisiting the mechanical properties of the BeH2 monolayersArmando A Morin-Martinez, Jessica Arcudia, Ximena Zarate, et al.Journal of Computational Chemistry|July 22, 2022
Automated input structure generation for single-ended reaction path optimizationsJulian Geiger, Volker Settels, Peter Deglmann, et al.Journal of Computational Chemistry|April 9, 2022
Bonding character of intermediates in on-surface Ullmann reactions revealed with energy decomposition analysisJan-Niclas Luy, Pascal Henkel, Daniel Grigjanis, et al.Journal of Computational Chemistry|February 3, 2016
The catalytic effect of the NH3 base on the chemical events in the caryolene-forming carbocation cascadeDaniela E Ortega, Quynh Nhu N Nguyen, Dean J Tantillo, et al.Journal of Computational Chemistry|January 11, 2016
Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoidsIngrid G Prandi, Lucas Viani, Oliviero Andreussi, et al.Journal of Computational Chemistry|January 11, 2016
Possible mechanism of BN fullerene formation from a boron cluster: Density-functional tight-binding molecular dynamics simulationsY OhtaJournal of Computational Chemistry|December 23, 2015
The role of protein "Stability patches" in molecular recognition: A case study of the human growth hormone-receptor complexRoman Osman, Mihaly Mezei, Stanislav EngelJournal of Computational Chemistry|December 24, 2015
Toward the identification of molecular cogsMaciej Dziubiński, Bogdan LesyngPageof 598