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Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) ComplexesFreire, Ricardo O.; da Costa, Nivan B.; Rocha, Gerd B.; Simas, Alfredo M. · The Journal of Physical Chemistry A · 2006
Sparkle Model for AM1 Calculation of Lanthanide Complexes: Improved Parameters for Europium<sup>†</sup>Rocha, Gerd B.; Freire, Ricardo O.; da Costa,, Nivan B.; de Sá, Gilberto F.; Simas, Alfredo M. · 2004
Sparkle/AM1 Parameters for the Modeling of Samarium(III) and Promethium(III) ComplexesFreire, Ricardo O.; da Costa, Nivan B.; Rocha, Gerd B.; Simas, Alfredo M. · Journal of Chemical Theory and Computation · 2006
Gaussian Expansions of OrbitalsMcKemmish, Laura K.; Gill, Peter M. W. · Journal of Chemical Theory and Computation · 2012
Free Energy Guided SamplingZhou, Ting; Caflisch, Amedeo · Journal of Chemical Theory and Computation · 2012
On Reaction Coordinate OptimalityKrivov, Sergei V. · Journal of Chemical Theory and Computation · 2013
Metadynamics with Adaptive GaussiansBranduardi, Davide; Bussi, Giovanni; Parrinello, Michele · Journal of Chemical Theory and Computation · 2012
Symmetry Conservation in Fukui FunctionsFlores-Moreno, Roberto · Journal of Chemical Theory and Computation · 2010
Transient Polymorphism in NaClGiberti, Federico; Tribello, Gareth A.; Parrinello, Michele · Journal of Chemical Theory and Computation · 2013
Developments in Theoretical ChemistryMcCoy, Anne B.; Scuseria, Gustavo E. · Journal of Chemical Theory and Computation · 2014
Connecting Pauling and Mulliken ElectronegativitiesHerrick, David R. · Journal of Chemical Theory and Computation · 2005