Articles by Simone Bonfrate | Synthical

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4

Redox potentials and solvation free energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach

2 July 2025 by Simone Bonfrate and others at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Redox potentials and solvation free energies energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach

26 June 2025 by Simone Bonfrate and others at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Assessment of free energies from electrostatic embedding density functional tight binding-based/molecular mechanics in periodic boundary conditions

7 October 2024 by Simone Bonfrate and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Analytic gradients for the electrostatic embedding QM/MM in periodic boundary conditions using particle-mesh Ewald sums and electrostatic potential fitted charge operators

20 February 2024 by Simone Bonfrate and others at

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-Dependent Density-Functional Theory

19 September 2023 by Marc Alías Rodríguez and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

Solvent effects and pH dependence of the X-ray absorption spectra of proline from electrostatic embedding quantum mechanics/molecular mechanics and mixed-reference spin-flip time-dependent density-functional theory

28 July 2023 by Marc Alías Rodríguez and others

Theoretical and Computational Chemistry, Computational Chemistry and Modeling

An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators

4 November 2022 by Simone Bonfrate and others

Chemical Physics

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Theoretical and Computational Chemistry Computational Chemistry and Modeling Theory Chemical Physics