Alessandro Erba (A Erba)

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 27

Top Topics

Density Functional Theory

Structure Activity Relationship

Acute Heart Failure

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry letters

The Journal of chemical physics

Journal of computational chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

Davide Mitoli, Jefferson Maul, Alessandro Erba
First-Principles Anharmonic Infrared and Raman Vibrational Spectra of Materials: Fermi Resonance in Dry Ice. The journal of physical chemistry letters (2024)
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T Moura
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 $$ {}_2 $$ UO 2 $$ {}_2 $$ Cl 4 $$ {}_4 $$ and UCl 4 $$ {}_4 $$ crystals. Journal of computational chemistry (2024)
Davide Mitoli, Jefferson Maul, Alessandro Erba
First-Principles Anharmonic Infrared and Raman Vibrational Spectra of Materials: Fermi Resonance in Dry Ice. The journal of physical chemistry letters 15 (4) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters (2024)
Filippo Bodo, Alessandro Erba, Elfi Kraka, Renaldo T Moura
Chemical bonding in Uranium-based materials: A local vibrational mode case study of Cs 2 UO 2 Cl 4 and UCl 4 crystals. Journal of computational chemistry 45 (14) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters 15 (29) (2024)
Alberto Boccuni, Bárbara Maria Teixeira Costa Peluzo, Filippo Bodo, Giacomo Ambrogio, Jefferson Maul, Davide Mitoli, Giovanni Vignale, Stefano Pittalis, Elfi Kraka, Jacques K Desmarais, Alessandro Erba
Unveiling the Role of Spin Currents on the Giant Rashba Splitting in Single-Layer WSe 2 . The journal of physical chemistry letters 15 (29) (2024)
Jacques K Desmarais, Alberto Boccuni, Jean-Pierre Flament, Bernard Kirtman, Alessandro Erba
Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids. Journal of chemical theory and computation (2023)
Jacques K Desmarais, Alessandro De Frenza, Alessandro Erba
Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians. The Journal of chemical physics 158 (15) (2023)
Jacques K Desmarais, Alessandro De Frenza, Alessandro Erba
Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians. The Journal of chemical physics 158 (15) (2023)
Jacques K Desmarais, Alessandro De Frenza, Alessandro Erba
Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians. The Journal of chemical physics 158 (15) (2023)
Alessandro Erba, Jacques K Desmarais, Silvia Maria Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara Leticia Marana, Jean-Pierre Flament, Bernard Kirtman
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. Journal of chemical theory and computation (2022)
Alessandro Erba, Jacques K Desmarais, Silvia Maria Casassa, Bartolomeo Civalleri, Lorenzo Donà, Ian J Bush, Barry Searle, Lorenzo Maschio, Loredana Edith-Daga, Alessandro Cossard, Chiara Ribaldone, Eleonora Ascrizzi, Naiara Leticia Marana, Jean-Pierre Flament, Bernard Kirtman
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry. Journal of chemical theory and computation (2022)
Raymond G Schireman, Jefferson Maul, Alessandro Erba, Michael T Ruggiero
Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description. Journal of chemical theory and computation 18 (7) (2022)
Jacques K Desmarais, Alessandro Erba, Jean-Pierre Flament, Bernard Kirtman
Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method. Journal of chemical theory and computation 17 (8) (2021)
Jacques K Desmarais, Alessandro Erba, Jean-Pierre Flament, Bernard Kirtman
Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation. Journal of chemical theory and computation 17 (8) (2021)
Alessandro Cossard, Silvia Maria Casassa, Carlo Gatti, Jacques K Desmarais, Alessandro Erba
Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride. Molecules (Basel, Switzerland) 26 (14) (2021)
Alessandro Cossard, Jacques K Desmarais, Silvia Maria Casassa, Carlo Gatti, Alessandro Erba
Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals. The journal of physical chemistry letters 12 (7) (2021)
Jefferson Maul, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit, Alessandro Erba
Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate. The journal of physical chemistry letters 11 (20) (2020)
Philippe Carbonnière, Alessandro Erba, F Richter, R Dovesi, M Rerat
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation. Journal of chemical theory and computation 16 (5) (2020)
Jacques K Desmarais, Jean-Pierre Flament, Alessandro Erba
Fundamental Role of Fock Exchange in Relativistic Density Functional Theory. The journal of physical chemistry letters 10 (13) (2019)
Jarno Linnera, Alessandro Erba, Antti J Karttunen
Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method. The Journal of chemical physics 151 (18) (2019)
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Philippe Carbonnière, Michel Rérat, Lorenzo Maschio
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface. Journal of chemical theory and computation 15 (6) (2019)
Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Lorenzo Maschio, Michel Rérat, Philippe Carbonnière
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods. Journal of chemical theory and computation 15 (6) (2019)
Michael T Ruggiero, J Axel Zeitler, Alessandro Erba
Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine. Chemical communications (Cambridge, England) 53 (26) (2018)
Michael T Ruggiero, Juraj Sibik, Alessandro Erba, J Axel Zeitler, Timothy M Korter
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts. Physical chemistry chemical physics : PCCP 19 (42) (2018)
Alessandro Erba, J Baima, I Bush, R Orlando, R Dovesi
Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code. Journal of chemical theory and computation 13 (10) (2017)