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Journal of Computational Chemistry|November 16, 2018
Construction of direct Z-Scheme photocatalysts for overall water splitting using two-dimensional van der waals heterojunctions of metal dichalcogenidesCen-Feng Fu, Ruiqi Zhang, Qiquan Luo, et al.Journal of Computational Chemistry|February 18, 2011
Paths to which the nudged elastic band convergesDaniel Sheppard, Graeme HenkelmanJournal of Computational Chemistry|April 12, 2002
Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: the S(0) surface of H(2)CO and the T(1) and T(2) surfaces of acetyleneMichal Dallos, Hans Lischka, Elizete Ventura Do Monte, et al.Journal of Computational Chemistry|April 12, 2002
Rb(+)/Cs(+) selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional studyJérôme Golebiowski, Véronique Lamare, Manuel F Ruiz-LópezJournal of Computational Chemistry|May 2, 2002
Isomers of C(20): an energy profileKatherine R Greene, Kyle A BeranJournal of Computational Chemistry|March 13, 2003
Vertical spectrum of the C2H2+ system. An open shell (SC)2-CAS-SDCI studyJosé Pitarch-Ruiz, José Sánchez-Marín, Daniel MaynauJournal of Computational Chemistry|July 13, 2002
Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C(3)H(7)X where X = F, Cl, and BrMustafa R Helal, Yaser A Yousef, Akef T AfanehJournal of Computational Chemistry|May 16, 2002
Relativistic energy-consistent pseudopotentials--recent developmentsHermann Stoll, Bernhard Metz, Michael DolgJournal of Computational Chemistry|May 16, 2002
Comparative study of relativistic density functional methods applied to actinide species AcO(2)(2+) and AcF(6) for Ac = U, NpMaite García-Hernández, Christa Lauterbach, Sven Krüger, et al.Journal of Computational Chemistry|February 21, 2003
Chemical information from the source functionCarlo Gatti, Fausto Cargnoni, Luca BertiniPageof 598