Antonio Monari
0000-0001-9464-1463
Université de Lorraine
134 papers found
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Hybrid QM/MM Methods: Treating Electronic Phenomena in Very Large Molecular Systems
Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model
Benzophenone and DNA: Evidence for a Double Insertion Mode and Its Spectral Signature
Blue satellites on He lines due to He-He collisions
Towards an accurate treatment of σ∗←σ transitions: Moving onto
Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes
A FCI benchmark on beryllium dimer: The lowest singlet and triplet states
A QM/MM Study of the Absorption Spectrum of Harmane in Water Solution and Interacting with DNA: The Crucial Role of Dynamic Effects
Theoretical Modeling of Large Molecular Systems. Advances in the Local Self Consistent Field Method for Mixed Quantum Mechanics/Molecular Mechanics Calculations
Comparative Study of Emission Spectra of He(3S)-He(2P) at 706 and 728 nm Due to the Triplet and Singlet Transitions
Theoretical Study of the Absorption Spectrum of a Photoisomerizable Iron Complex
Ground and Excited State Properties of New Porphyrin Based Dyads: A Combined Theoretical and Experimental Study.
Insight on the interaction of polychlorobiphenyl with nucleic acid–base
A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study
Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex
A priori modeling of chemical reactions on computational grid platforms: Workflows and data models
New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties
Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes
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