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A theoretical study of linear beryllium chains: Full configuration interaction, J. Phys. Chem, vol.130, p.24301, 2009. ,
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A numerical method for computing dispersion constants, Theo. Chem. Acc, vol.123, pp.265-272, 2009. ,
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Electronic bistability in linear beryllium chains, J. Phys. Chem. A, vol.113, pp.5240-5245, 2009. ,
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Theoretical study of Be N linear chains: Optimized geometries and harmonic frequencies, J. Chem. Theory Comp, vol.5, pp.1266-1273, 2009. ,
A theoretical study of Be N linear chains: variational and perturbative approaces, J. Chem. Phys, vol.131, p.34309, 2009. ,
Mixed valance character of anionic linear beryllium chains: A CAS-SCF and MR-CI study, J. Phys. Chem. A, vol.113, pp.14706-14710, 2009. ,
Full configuration interaction study of the metal-insulator transition in model systems: Li N linear chains (N=2, 4, 6, 8), Chem. Phys. Lett, vol.128, pp.396-399, 2008. ,
Full configurationInteraction study on the tetrahedral Li 4 cluster, J. Chem. Theory Comp, vol.4, pp.404-413, 2008. ,
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On the Calculation of high-spin states in the full configuration-interaction formalism, Chem. Phys, vol.348, pp.83-88, 2008. ,
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Restoring the size consistency of multireference configuration interactions trough class dressings: Applications to ground and excited states, J. Chem. Phys, vol.129, p.64112, 2008. ,
Common Format for Quantum Chemistry Interoperability: Q5Cost format and library, Lect. Notes comp. Science, vol.5072, pp.1094-1107, 2008. ,
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Full configuration-interaction study of the metal-insulator transition in model systems, J. Phys. Conf. Series, vol.129, p.134104, 2008. ,
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End states and singlet-triplet degeneracy in linear atomic chains, Chem. Phys. Lett, vol.465, pp.102-105, 2008. ,
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The effects of the Basis-Set Superposition Error on the calculation of Dispersion Interactions: A test study on the Neon dimer, J. Chem. Theory Comp, vol.3, pp.477-485, 2007. ,
The problem of interoperability: a common data format for quantum chemistry codes, Int. J. Quant. Chem, vol.107, pp.2082-2091, 2007. ,
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FORTRAN interface for code interoperability in Quantum Chemistry: The Q5Cost library, J. Chem Inf. Model, vol.47, pp.1271-1277, 2007. ,
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A Davidson technique for the computation of dispersion constants: Full CI results for Be and LiH, Chem. Phys, vol.306, p.153, 2004. ,
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An enlarged basis Full-CI calculation of C 7 dispersion coefficients for the LiH-LiH monodimer, Chem. Phys. Lett, vol.382, p.393, 2003. ,
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Finite size effects in graphene nanostructures, Physics and Applications of Graphene: Theory, 2011. ,
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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid" in "Remote Instrumentation For eScience and Related Aspects, 2012. ,
Hybrid QM/MM methods: treating electronic phenomena in very large molecular systems, Applications of Computational Techniques in Pharmacy and Medicine, 2014. ,
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The Non-Empirical Local Self Consistent Field Method. Application to Quantum Mechanics/Molecular Mechanics (QM/MM) Modeling of Large Biomolecular Systems, 2015. ,
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Quantum chemistry of the excited state: recent trends in methodological development and in applications" in Photochemistry, J. Comput. Chem, vol.46, issue.2, p.32, 2011. ,
A Theoretical Study of Linear Beryllium Chains: Full Configuration Interaction, J. Chem. Phys, issue.2, p.130, 2009. ,
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Full Configuration Interaction Study of the Metal-Insulator Transition in Model Systems: Li<inf>N</Inf> Linear Chains (N=2,4,6,8), J. Chem. Phys, issue.2, p.128, 2008. ,
Full Configuration-Interaction Study of the Metal-Insulator Transition in Model Systems, In Journal of Physics: Conference Series, vol.117, 2008. ,
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The Metal-Insulator Transition in Dimerized Hückel Chains, J. Chem. Phys, issue.13, p.134104, 2008. ,
Charge Transfer and Mixed-Valence Behavior in Phtalocyanine-Dimer Cations, J. Chem. Phys, vol.2010, issue.12, p.124301 ,
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The Non Empirical Local Self Consistent Field Method: Application to Quantum Mechanics/Molecular Mechanics (Qm/Mm) Modeling of Large Biomolecular Systems, Quantum Modeling of Complex Molecular Systems, pp.343-365, 2015. ,
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Effects of Mutations on the Absorption Spectra of Copper Proteins: A QM/MM Study, Theor. Chem. Acc, vol.2012, issue.5, pp.1-9 ,
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A QM/MM Study on the Spinach Plastocyanin: Redox Properties and Absorption Spectra, Comput. Theor. Chem, vol.990, pp.119-125, 2012. ,
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Steady-State Linear and NonLinear Optical Spectroscopy of Organic Chromophores and Bio-Macromolecules, Front. Chem, vol.6, p.86, 2018. ,
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Polarizable Continuum Model, Wiley Interdiscip. Rev. Comput. Mol. Sci, vol.2012, issue.3, pp.386-404 ,
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Application of the Local Self-Consistent-Field Method to CoreIonized and Core-Excited Molecules, Polymers, and Proteins: True Orthogonality between Ground and Excited States, J. Chem. Phys, vol.117, pp.4119-4125, 2002. ,
Specific Force Field Parameters Determination for the Hybrid Ab Initio QM/MM LSCF Method, J. Comput. Chem, issue.6, pp.610-624, 2002. ,
A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects, J. Phys. Chem. B, issue.17, pp.4973-4980, 2013. ,
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QM/MM Modeling of Harmane Cation Fluorescence Spectrum in Water Solution and Interacting with DNA, Comput. Theor. Chem, pp.1040-1041, 2014. ,
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ExcitedStates of a Rhenium Carbonyl Diimine Complex: Solvation Models, Spin-Orbit Coupling, and Vibrational Sampling Effects, Phys. Chem. Chem. Phys, issue.40, p.19, 2017. ,
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Assessing One-and Two-Photon Optical Properties of Boron Containing Arenes, J. Phys. Chem. C, issue.32, pp.17916-17926, 2016. ,
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Deciphering the Photosensitization Mechanisms of Hypericin towards Biological Membranes, Phys. Chem. Chem. Phys, vol.19, issue.34, pp.23187-23193, 2017. ,
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Probing Optical Properties of Thiophene Derivatives for Two-Photon Absorption, Theor. Chem. Acc, vol.2017, issue.6, p.67 ,
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Modeling DNA Electronic Circular Dichroism by QM/MM Methods and Frenkel Hamiltonian, Theor. Chem. Acc, issue.3, p.134, 2015. ,
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(DTP) as a Donor Component in DTP-?-A Organic Sensitizers: Photophysical and Photovoltaic Properties, RSC Adv, vol.2, issue.6, pp.4041-4050 ,
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All-Organic Chromophores for Dye-Sensitized Solar Cells: A Theoretical Study on Aggregation, Dye. Pigment, p.101, 2014. ,
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Interfacial Charge Separation and Photovoltaic Efficiency in Fe(II)-Carbene Sensitized Solar Cells, Phys. Chem. Chem. Phys, vol.2016, issue.40, p.18 ,
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