Marco Pagliai

32PUBLICATIONS
52CO-AUTHORS
Chemical thermodynamics and energeticsComputational chemistryTheoretical quantum chemistryNonlinear optics and spectroscopyOrganometallic chemistry
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Publications (32)

|Aug 11, 2025
Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches.

Matteo Orlandi, Yiqi Geng, Marina Macchiagodena

|Jun 13, 2025
Development of a New AMBER Force Field for Cysteine and Histidine Cadmium-Binding Proteins and Its Validation Through QM/MM MD Simulations.

Matteo Orlandi, Marina Macchiagodena, Piero Procacci

|Jun 10, 2025
Fast and Reliable Evaluation of Intermolecular Interactions with Second-Order Møller-Plesset Perturbation Theory and Small Basis Set.

Lorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai

|Sep 24, 2024
Introducing the new concept of a chiral-polaron giant-IRAV signature, optical-active giant-response in vibrational circular dichroism.

Fabio Biffoli, Marco Bonechi, Marco Pagliai

|May 09, 2024
The Role of Lysozyme in the Formation of Bioinspired Silicon Dioxide.

Marina Macchiagodena, Marco Fragai, Angelo Gallo

|Mar 27, 2024
Exploring High-Pressure Polymorphism in Carbonic Acid through Direct Synthesis from Carbon Dioxide Clathrate Hydrate.

Selene Berni, Demetrio Scelta, Sebastiano Romi

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Frequent Collaborators

11 joint publications

Piero Procacci

11 joint publications

Gianni Cardini

10 joint publications

Marina Macchiagodena

6 joint publications

Riccardo Chelli