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Journal of Computational Chemistry|August 25, 2016
Structure and properties of iron oxide clusters: From Fe6 to Fe6 O20 and from Fe7 to Fe7 O24Gennady L Gutsev, Kalayu G Belay, Lavrenty G Gutsev, et al.Journal of Computational Chemistry|May 4, 2018
Electronic and structural properties of Lin @Be2 B8 (n = 1-14) and Lin @Be2 B36 (n = 1-21) nanoflakes shed light on possible anode materials for Li-based batteriesMoein Goodarzi, Fariba Nazari, Francesc IllasJournal of Computational Chemistry|May 4, 2018
Systematic evaluation and refinement of existing all-atom force fields for the simulation of liquid acetonitrileMohammad H Kowsari, Leila TohidifarJournal of Computational Chemistry|May 5, 2018
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarksJing Huang, Justin A Lemkul, Peter K Eastman, et al.Journal of Computational Chemistry|April 28, 2018
Calculation of the excited states properties of LH1 complex of Thermochromatium tepidumMaxim I Kozlov, Vladimir V Poddubnyy, Ilya O GlebovJournal of Computational Chemistry|March 17, 2009
Docking to heme proteinsUte F Röhrig, Aurélien Grosdidier, Vincent Zoete, et al.Journal of Computational Chemistry|March 18, 2009
Performance of plane-wave-based LDA+U and GGA+U approaches to describe magnetic coupling in molecular systemsPablo Rivero, Christoph Loschen, Ibério De P R Moreira, et al.Journal of Computational Chemistry|March 6, 2009
Beta-hairpin prediction with quadratic discriminant analysis using diversity measureDongsheng Zou, Zhongshi He, Jingyuan HeJournal of Computational Chemistry|March 7, 2009
Ab initio theory for treating local electron excitations in molecules and its performance for computing optical propertiesMasanori Miura, Yuriko AokiJournal of Computational Chemistry|May 30, 2009
Non-Born-Oppenheimer dynamics calculations using the coherent switching with decay of mixing methodBin Li, Tian-Shu Chu, Ke-Li HanPageof 593