All-Electron DFT Modeling of SWCNT Growth Initiation by Iron Catalyst. - Gennady L. Gutsev; M. D. Mochena; C. W. Bauschlicher Jr. (International Conference on Computational Science (3), 2006)

Density functional study of neutral and anionic AlOn and ScOn with high oxygen content. - Gennady L. Gutsev; Charles A. Weatherford; Kalpataru Pradhan; Purusottam Jena (J. Comput. Chem., 2011)

Structure and properties of the aluminum borates Al(BO2)n and Al(BO2)n-, (n = 1-4). - Gennady L. Gutsev; Charles A. Weatherford; Lewis E. Johnson; Purusottam Jena (J. Comput. Chem., 2012)

Structure and properties of iron oxide clusters: From Fe6 to Fe6O20 and from Fe7 to Fe7O24. - Gennady L. Gutsev; Kalayu G. Belay; Lavrenty G. Gutsev; Bala R. Ramachandran (J. Comput. Chem., 2016)

Hydrogenation of 3d-metal oxide clusters: Effects on the structure and magnetic properties. - Gennady L. Gutsev; K. V. Bozhenko; Lavrenty G. Gutsev; A. N. Utenyshev; Sergey M. Aldoshin (J. Comput. Chem., 2019)

Influence of back donation effects on the structure of ZnO nanoclusters. - Lavrenty G. Gutsev; Sergey M. Aldoshin; Gennady L. Gutsev (J. Comput. Chem., 2020)