BELPASSI, LEONARDO
BELPASSI, LEONARDO
Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" - SCITEC
BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations
2020 Storchi, Loriano; De Santis, Matteo; Belpassi, Leonardo
BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework
2020 Belpassi, Leonardo; De Santis, Matteo; Quiney Harry, M; Tarantelli, Francesco; Storchi, Loriano
Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds
2020 Ciancaleoni, Gianluca; Nunzi, Francesca; Belpassi, Leonardo
Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis
2020 Ciancaleoni, Gianluca; Belpassi, Leonardo
Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions
2020 De Santis, Matteo; Belpassi, Leonardo; Jacob Christoph, R; Gomes Andre Severo, Pereira; Tarantelli, Francesco; Visscher, Lucas; Storchi, Loriano
Fluorescent signal transduction in a self-assembled Hg2+ chemosensor tuned by various interactions in micellar aqueous environment
2020 Germani, Raimondo; Anastasio, Paola; Chiodini, Michele; Del Giacco, Tiziana; Tiecco, Matteo; Belpassi, Leonardo
Ground and excited electronic states of AuH2 via detachment energies on AuH2 - using state-of-the-art relativistic calculations
2020 Sorbelli, Diego; Belanzoni, Paola; Saue, Trond; Belpassi, Leonardo
Hydration of alkynes catalyzed by [Au(X)(L)(ppy)]X in the green solvent ?-valerolactone under acid-free conditions: The importance of the pre-equilibrium step
2020 Segato, Jacopo; Del Zotto, Alessandro; Belpassi, Leonardo; Belanzoni, Paola; Zuccaccia, Daniele
Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds
2020 Nunzi, Francesca; Pannacci, Giacomo; Tarantelli, Francesco; Belpassi, Leonardo; Cappelletti, David; Falcinelli, Stefano; Pirani, Fernando
Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes
2020 Izquierdo Maria, A; Tarantelli, Francesco; Broer, Ria; Bistoni, Giovanni; Belpassi, Leonardo; Havenith Remco, W A
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python
2020 De Santis, Matteo; Storchi, Loriano; Belpassi, Leonardo; Quiney Harry, M; Tarantelli, Francesco
Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods
2020 Sorbelli, Diego; De Santis, Matteo; Belanzoni, Paola; Belpassi, Leonardo
Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces
2020 Ricciarelli, Damiano; Belpassi, Leonardo; Harvey Jeremy, N; Belanzoni, Paola
Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine
2020 Rossi, Elisa; De Santis, Matteo; Sorbelli, Diego; Storchi, Loriano; Belpassi, Leonardo; Belanzoni, Paola
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios
2020 D'Amore, Lorenzo; Belpassi, Leonardo; Klein Johannes, E M N; Swart, Marcel
Turn-off and -on fluorescence switching of a self-assembled sensor for mercury(II) induced by anionic micelles
2020 Germani, Raimondo; Purgatorio, Federico; Anastasio, Paola; Belpassi, Leonardo; Elisei, Fausto; Tiecco, Matteo; Del Giacco, Tiziana
Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis
2019 Gregori, Luca; Sorbelli, Diego; Belpassi, Leonardo; Tarantelli, Francesco; Belanzoni, Paola
Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects
2019 Sorbelli, Diego; Comprido Laura Nunes dos, Santos; Knizia, Gerald; Hashmi, A Stephen K; Belpassi, Leonardo; Belanzoni, Paola; Klein Johannes, E M N
CHAPTER 26: Role of ion pairing in the mechanisms of Au(i)-catalysed reactions: Theory and experiment
2019 Zuccaccia, Daniele; Belanzoni, Paola; Belpassi, Leonardo; Ciancaleoni, Gianluca; Del Zotto, Alessandro
Chemical Bond Mechanism for Helium Revealed by Electronic Excitation
2019 Cesario, Diego; Nunzi, Francesca; Belpassi, Leonardo; Pirani, Fernando; Ronca, Enrico; Tarantelli, Francesco
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| BERTHA and PyBERTHA: State of the art for full four-component Dirac-kohn-sham calculations | 1-gen-2020 | Storchi, Loriano; De Santis, Matteo; Belpassi, Leonardo | |
| BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework | 1-gen-2020 | Belpassi, Leonardo; De Santis, Matteo; Quiney Harry, M; Tarantelli, Francesco; Storchi, Loriano | |
| Charge Displacement Analysis-A Tool to Theoretically Characterize the Charge Transfer Contribution of Halogen Bonds | 1-gen-2020 | Ciancaleoni, Gianluca; Nunzi, Francesca; Belpassi, Leonardo | |
| Disentanglement of orthogonal hydrogen and halogen bonds via natural orbital for chemical valence: A charge displacement analysis | 1-gen-2020 | Ciancaleoni, Gianluca; Belpassi, Leonardo | |
| Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions | 1-gen-2020 | De Santis, Matteo; Belpassi, Leonardo; Jacob Christoph, R; Gomes Andre Severo, Pereira; Tarantelli, Francesco; Visscher, Lucas; Storchi, Loriano | |
| Fluorescent signal transduction in a self-assembled Hg<sup>2+</sup> chemosensor tuned by various interactions in micellar aqueous environment | 1-gen-2020 | Germani, Raimondo; Anastasio, Paola; Chiodini, Michele; Del Giacco, Tiziana; Tiecco, Matteo; Belpassi, Leonardo | |
| Ground and excited electronic states of AuH<inf>2</inf>via detachment energies on AuH<inf>2</inf><sup>-</sup> using state-of-the-art relativistic calculations | 1-gen-2020 | Sorbelli, Diego; Belanzoni, Paola; Saue, Trond; Belpassi, Leonardo | |
| Hydration of alkynes catalyzed by [Au(X)(L)(ppy)]X in the green solvent ?-valerolactone under acid-free conditions: The importance of the pre-equilibrium step | 1-gen-2020 | Segato, Jacopo; Del Zotto, Alessandro; Belpassi, Leonardo; Belanzoni, Paola; Zuccaccia, Daniele | |
| Leading Interaction Components in the Structure and Reactivity of Noble Gases Compounds | 1-gen-2020 | Nunzi, Francesca; Pannacci, Giacomo; Tarantelli, Francesco; Belpassi, Leonardo; Cappelletti, David; Falcinelli, Stefano; Pirani, Fernando | |
| Orbital Decomposition of the Carbon Chemical Shielding Tensor in Gold(I) N-Heterocyclic Carbene Complexes | 1-gen-2020 | Izquierdo Maria, A; Tarantelli, Francesco; Broer, Ria; Bistoni, Giovanni; Belpassi, Leonardo; Havenith Remco, W A | |
| PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python | 1-gen-2020 | De Santis, Matteo; Storchi, Loriano; Belpassi, Leonardo; Quiney Harry, M; Tarantelli, Francesco | |
| Spectroscopic/Bond Property Relationship in Group 11 Dihydrides via Relativistic Four-Component Methods | 1-gen-2020 | Sorbelli, Diego; De Santis, Matteo; Belanzoni, Paola; Belpassi, Leonardo | |
| Spin-Forbidden Reactivity of Transition Metal Oxo Species: Exploring the Potential Energy Surfaces | 1-gen-2020 | Ricciarelli, Damiano; Belpassi, Leonardo; Harvey Jeremy, N; Belanzoni, Paola | |
| Spin-orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine | 1-gen-2020 | Rossi, Elisa; De Santis, Matteo; Sorbelli, Diego; Storchi, Loriano; Belpassi, Leonardo; Belanzoni, Paola | |
| Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios | 1-gen-2020 | D'Amore, Lorenzo; Belpassi, Leonardo; Klein Johannes, E M N; Swart, Marcel | |
| Turn-off and -on fluorescence switching of a self-assembled sensor for mercury(II) induced by anionic micelles | 1-gen-2020 | Germani, Raimondo; Purgatorio, Federico; Anastasio, Paola; Belpassi, Leonardo; Elisei, Fausto; Tiecco, Matteo; Del Giacco, Tiziana | |
| Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis | 1-gen-2019 | Gregori, Luca; Sorbelli, Diego; Belpassi, Leonardo; Tarantelli, Francesco; Belanzoni, Paola | |
| Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects | 1-gen-2019 | Sorbelli, Diego; Comprido Laura Nunes dos, Santos; Knizia, Gerald; Hashmi, A Stephen K; Belpassi, Leonardo; Belanzoni, Paola; Klein Johannes, E M N | |
| CHAPTER 26: Role of ion pairing in the mechanisms of Au(i)-catalysed reactions: Theory and experiment | 1-gen-2019 | Zuccaccia, Daniele; Belanzoni, Paola; Belpassi, Leonardo; Ciancaleoni, Gianluca; Del Zotto, Alessandro | |
| Chemical Bond Mechanism for Helium Revealed by Electronic Excitation | 1-gen-2019 | Cesario, Diego; Nunzi, Francesca; Belpassi, Leonardo; Pirani, Fernando; Ronca, Enrico; Tarantelli, Francesco |