Structures and Electronic Absorption Spectra of a Recently Synthesised Class of Photodynamic Therapy AgentsAngelo Domenico Quartarolo; Nino Russo; Emilia Sicilia · 2006

Absorption Spectra of the Potential Photodynamic Therapy Photosensitizers Texaphyrins Complexes:  A Theoretical Analysis ^†Quartarolo, Angelo Domenico; Russo, Nino; Sicilia, Emilia; Lelj, Francesco · Journal of Chemical Theory and Computation · 2007

A Time-Dependent Density Functional Study of a Non-Aromatic [1.1.1.1.1]-Pentaphyrin and Its Lutetium ComplexRamos Sousa, Flavio Fortes; Quartarolo, Angelo Domenico; Sicilia, Emilia; Russo, Nino · The Journal of Physical Chemistry B · 2012

Can phthalocyanines and their substituted α-para-(methoxy)phenyl derivatives act as photosensitizers in photodynamic therapy? A TD-DFT studyQuartarolo, Angelo Domenico; Lanzo, Ida; Sicilia, Emilia; Russo, Nino · Physical Chemistry Chemical Physics · 2009

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