A. Erba

发表

CRYSTAL14: A program for the ab initio investigation of crystalline solids

R. Orlando, R. Dovesi, B. Civalleri, 2014 .

Hydrogrossular, Ca3Al2(SiO4)3–x(H4O4)x: An ab initio investigation of its structural and energetic properties

A. Erba, P. D'arco, V. Lacivita, 2015 .

Elasticity of grossular-andradite solid solution: an ab initio investigation.

R. Dovesi, A. Erba, P. D'arco, 2014, Physical chemistry chemical physics : PCCP.

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

R. Orlando, R. Dovesi, A. Erba, 2013 .

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations.

R. Orlando, R. Dovesi, A. Erba, 2013, The Journal of chemical physics.

Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach.

R. Dovesi, C. Pisani, A. Erba, 2012, The Journal of chemical physics.

Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals

A. Erba, S. Casassa, C. Gatti, 2021, The journal of physical chemistry letters.

The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation.

R. Dovesi, A. Erba, F. Pascale, 2013, The Journal of chemical physics.

A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite.

A. Erba, S. Casassa, J. Maul, 2018, Physical chemistry chemical physics : PCCP.

A post-Hartree-Fock study of pressure-induced phase transitions in solid nitrogen: the case of the α, γ, and ε low-pressure phases.

A. Erba, S. Casassa, L. Maschio, 2011, The Journal of chemical physics.

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI.

R. Dovesi, C. Pisani, A. Erba, 2009, The Journal of chemical physics.

The VN3H defect in diamond: a quantum-mechanical characterization.

R. Dovesi, A. Erba, M. Causà, 2017, Physical chemistry chemical physics : PCCP.

Thermoelasticity in Organic Semiconductors Determined with Terahertz Spectroscopy and Quantum Quasi-Harmonic Simulations

M. Ruggiero, A. Erba, J. Maul, 2020, Journal of Materials Chemistry C.

On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime.

R. Dovesi, A. Erba, R. Moradian, 2015, The Journal of chemical physics.

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions.

C. Pisani, A. Erba, S. Casassa, 2011 .

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface.

R. Dovesi, A. Erba, M. Ferrabone, 2019, Journal of chemical theory and computation.

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory.

J. Flament, A. Erba, J. Desmarais, 2019, The Journal of chemical physics.

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description.

M. Ruggiero, A. Erba, J. Maul, 2022, Journal of chemical theory and computation.

Pressure-driven mechanical anisotropy and destabilization in zeolitic imidazolate frameworks

M. Ruggiero, A. Erba, J. Maul, 2019, Physical Review B.

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

A. Erba, C. Ravoux, Alessandro Cossard, 2018, Minerals.

Role of spin currents on electron-electron interaction in the quantum spin Hall phase

Jose L. Mendoza-Cortes, Jacques K. Desmarais, A. Erba, 2022, Physical Review B.

The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: on the full exploitation of its symmetry features.

A. Erba, 2016, Physical chemistry chemical physics : PCCP.

Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts.

Juraj Sibik, Alessandro Erba, J Axel Zeitler, 2017, Physical chemistry chemical physics : PCCP.

CRYSTAL23: A Program for Computational Solid State Physics and Chemistry

Jacques K. Desmarais, J. Flament, B. Civalleri, 2022, Journal of chemical theory and computation.

Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals

R. Dovesi, A. Erba, J. Desmarais, 2018, Theoretical Chemistry Accounts.

Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties.

R. Dovesi, A. Erba, F. Pascale, 2018, Physical chemistry chemical physics : PCCP.

DFT and local-MP2 periodic study of the structure and stability of two proton-ordered polymorphs of ice.

C. Pisani, A. Erba, S. Casassa, 2009, The journal of physical chemistry. B.

Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine.

J. Zeitler, M. Ruggiero, A. Erba, 2017, Chemical communications.

Thermodynamics and phonon dispersion of pyrope and grossular silicate garnets from ab initio simulations

R. Orlando, R. Dovesi, A. Erba, 2016, Physics and Chemistry of Minerals.

Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle

R. Dovesi, A. Erba, P. D'arco, 2020, Physics and Chemistry of Minerals.

Elastic properties of six silicate garnet end members from accurate ab initio simulations

R. Orlando, R. Dovesi, A. Erba, 2014, Physics and Chemistry of Minerals.

High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets.

R. Dovesi, A. Erba, D. Belmonte, 2014, The Journal of chemical physics.

CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems.

Cesare Pisani, Lorenzo Maschio, Silvia Casassa, 2012, Physical chemistry chemical physics : PCCP.

Piezo-optic tensor of crystals from quantum-mechanical calculations.

A Erba, R Dovesi, T. Korter, 2015, The Journal of chemical physics.

Quantum‐Mechanical Modeling of Minerals

R. Dovesi, A. Erba, 2016 .

Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation

R. Dovesi, A. Erba, L. Maschio, 2014 .

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea.

B. Civalleri, A. Erba, J. Maul, 2016, Chemical communications.

Quantum‐mechanical condensed matter simulations with CRYSTAL

Bartolomeo Civalleri, Roberto Dovesi, Roberto Orlando, 2018 .

Thermal properties of the orthorhombic CaSnO3 perovskite under pressure from ab initio quasi-harmonic calculations

A. Erba, J. Maul, J. Sambrano, 2016, Theoretical Chemistry Accounts.

In silico infrared and Raman spectroscopy under pressure: the case of CaSnO3 perovskite.

R. Dovesi, A. Erba, J. Maul, 2015, The Journal of chemical physics.

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3.

R. Dovesi, A. Erba, J. Maul, 2015, Physical chemistry chemical physics : PCCP.

Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects

Jacques K. Desmarais, J. Flament, A. Erba, 2020, Physical Review B.

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite.

R. Dovesi, A. Erba, M. D. L. Pierre, 2015, The Journal of chemical physics.

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition.

A. Erba, C. Zicovich-Wilson, P. D'arco, 2015, Physical chemistry chemical physics : PCCP.

On combining temperature and pressure effects on structural properties of crystals with standard ab initio techniques.

A. Erba, 2014, The Journal of chemical physics.

Pressure effect on elastic anisotropy of crystals from ab initio simulations: the case of silicate garnets.

K. Doll, R. Dovesi, A. Erba, 2014, The Journal of chemical physics.

Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate.

T. Korter, M. Ruggiero, R. Orlando, 2015, Physical chemistry chemical physics : PCCP.

Electron Densities and Related Properties from the ab-initio Simulation of Crystalline Solids

P. Giannozzi, R. Dovesi, C. Pisani, 2011 .

Beyond Wigner's theorems: The role of symmetry equivalences in quantum systems

A. Erba, C. Zicovich-Wilson, 2012 .

A fundamental connection between symmetry and spatial localization properties of basis sets

A. Erba, C. Zicovich-Wilson, 2010 .

The characterization of the VN H defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation

R. Dovesi, A. Erba, Khaled E. El-Kelany, 2018, Carbon.

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

A. Madsen, B. Civalleri, A. Erba, 2013 .

A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI

C. Pisani, A. Erba, S. Casassa, 2009 .

Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

C. Pisani, M. Itou, Y. Sakurai, 2011 .

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon.

C. Pisani, M. Itou, Y. Sakurai, 2011, Physical chemistry chemical physics : PCCP.

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

M. Schütz, C. Pisani, A. Erba, 2010 .

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces.

G. Spoto, L. Mino, A. Erba, 2019, Physical chemistry chemical physics : PCCP.

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods.

R. Dovesi, A. Erba, M. Ferrabone, 2019, Journal of chemical theory and computation.

Piezoelectricity of SrTiO3: an ab initio description.

I. Baraille, A. Erba, M. Rérat, 2013 .

Fundamental Role of Fock Exchange in Relativistic Density Functional Theory.

J. Flament, A. Erba, J. Desmarais, 2019, The journal of physical chemistry letters.

Negative thermal expansion of Cu2O studied by quasi-harmonic approximation and cubic force-constant method.

A. Erba, A. Karttunen, J. Linnera, 2019, The Journal of chemical physics.

Self-consistent hybrid functionals for solids: a fully-automated implementation

A. Erba, 2017, Journal of physics. Condensed matter : an Institute of Physics journal.

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code.

A Erba, J Baima, I Bush, 2017, Journal of chemical theory and computation.

Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations.

R. Dovesi, A. Erba, C. Zicovich-Wilson, 2016, Physical chemistry chemical physics : PCCP.

Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization

J. Sotiropoulos, A. Erba, M. Rérat, 2016 .

Anharmonic terahertz dynamics characterisec with first-principles simulations

J. Zeitler, M. Ruggiero, A. Erba, 2017, 2017 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz).

Perturbation Theory Treatment of Spin-Orbit Coupling. III: Coupled Perturbed Method for Solids.

J. Flament, A. Erba, B. Kirtman, 2023, Journal of chemical theory and computation.

Perturbation Theory Treatment of Spin-Orbit Coupling II: A Coupled Perturbed Kohn-Sham Method.

J. Flament, A. Erba, B. Kirtman, 2021, Journal of chemical theory and computation.

Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride.

R. Dovesi, M. Itou, Y. Sakurai, 2015, Physical review letters.

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

Cesare Pisani, Alessandro Erba, C. Pisani, 2012, J. Comput. Chem..

On the full exploitation of symmetry in periodic (as well as molecular) self-consistent-field ab initio calculations.

R. Orlando, R. Dovesi, A. Erba, 2014, The Journal of chemical physics.

Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride

A. Erba, S. Casassa, C. Gatti, 2021, Molecules.

Spin current density functional theory of Weyl semimetals

A. Erba, J. Desmarais, Filippo Bodo, 2022, Physical Review B.

Adiabatic connection in spin-current density functional theory

J. Flament, A. Erba, J. Desmarais, 2020 .

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories.

Jacques K. Desmarais, J. Flament, A. Erba, 2019, The Journal of chemical physics.

Piezo-optic and elasto-optic properties of monoclinic triglycine sulfate crystals.

A. Erba, Y. Kost’, O. Mys, 2017, Applied optics.

Piezooptic coefficients and acoustooptic efficiency of TGS crystals

A. Erba, O. Mys, R. Vlokh, 2017 .

Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

Bartolomeo Civalleri, Alessandro Erba, Jin‐Chong Tan, 2015 .

Electron density analysis of large (molecular and periodic) systems: A parallel implementation

Roberto Orlando, Silvia Casassa, Alessandro Erba, 2015, J. Comput. Chem..

Nuclear‐relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum‐mechanical approaches

Roberto Dovesi, Claudio Marcelo Zicovich-Wilson, Alessandro Erba, 2017, J. Comput. Chem..

Inelastic Neutron Scattering Investigation of MgCl2 Nanoparticle-Based Ziegler–Natta Catalysts for Olefin Polymerization

E. Groppo, A. Piovano, B. Civalleri, 2020 .

Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework

B. Civalleri, A. Erba, J. Maul, 2019, Advanced Theory and Simulations.

Spin localization, magnetic ordering, and electronic properties of strongly correlated Ln2O3 sesquioxides (Ln=La, Ce, Pr, Nd)

J. Tse, P. Cortona, A. Erba, 2018, Physical Review B.

Electromechanical Properties of Ba(1-x)SrxTiO3 Perovskite Solid Solutions from First-Principles Calculations.

G. Zvejnieks, R. Dovesi, A. Erba, 2017, The journal of physical chemistry. A.

Piezo-optic and elasto-optic effects in lead molibdate crystals

A. Erba, B. Mytsyk, O. M. Sakharuk, 2016 .

Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations.

P. Olivero, R. Dovesi, A. Erba, 2016, Physical chemistry chemical physics : PCCP.

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

A. Erba, M. Rérat, Khaled E. El-Kelany, 2015 .

Erratum to: Elastic properties of six silicate garnet end members from accurate ab initio simulations

R. Orlando, R. Dovesi, A. Erba, 2014, Physics and chemistry of minerals.

Low-temperature phase of BaTiO3: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations

R. Orlando, A. Erba, M. Rérat, 2014 .

Photoelasticity of crystals from theoretical simulations

R. Dovesi, A. Erba, 2013 .

Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties.

R. Orlando, R. Dovesi, A. Erba, 2013, The Journal of chemical physics.

Accurate dynamical structure factors from ab initio lattice dynamics: The case of crystalline silicon

Roberto Dovesi, Roberto Orlando, Alessandro Erba, 2013, J. Comput. Chem..

Anisotropy of the electron momentum distribution in α-quartz investigated by Compton scattering and ab initio simulations

C. Pisani, M. Itou, Y. Sakurai, 2011 .

Piezoelectric, elastic, structural and dielectric properties of the Si1−xGexO2 solid solution: a theoretical study

A. Erba, M. Rérat, Khaled E. El-Kelany, 2014, Journal of physics. Condensed matter : an Institute of Physics journal.

Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation.

R. Dovesi, A. Erba, M. Rérat, 2020, Journal of chemical theory and computation.

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

S. M. Moosavi, B. Smit, A. Erba, 2020, The journal of physical chemistry letters.

Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO.

J. Tse, B. Civalleri, A. Erba, 2021, Physical review letters.

Efficient calculation of derivatives of integrals in a basis of non-separable Gaussians.

A. Erba, J. Desmarais, Alessandro De Frenza, 2023, The Journal of chemical physics.

Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach

A. Erba, J. Maul, Davide Mitoli, 2023, Crystal Growth & Design.

Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy

D. Mittleman, J. Zeitler, M. Ruggiero, 2018, The Journal of Physical Chemistry C.

CRYSTALpytools: a Python Infrastructure for the Crystal Code

A. Erba, A. Ferrari, Alessandro Cossard, 2023, Computer Physics Communications.

Spin Current Density Functional Theory of the Quantum Spin-Hall Phase

Jose L. Mendoza-Cortes, Jacques K. Desmarais, A. Erba, 2022, 2208.13878.

Low-temperature phase of BaTiO 3 : Piezoelectric , dielectric , elastic , and photoelastic properties from ab initio simulations

R. Orlando, A. Erba, M. Rérat, 2022 .

Probing the Mechanochemistry of Metal–Organic Frameworks with Low-Frequency Vibrational Spectroscopy

Peyman Z. Moghadam, D. Fairen-jimenez, A. Erba, 2018, The Journal of Physical Chemistry C.

Structural and Mechanical Properties of Metal-Organic Frameworks Probed with Terahertz Time-Domain Spectroscopy

D. Mittleman, J. Zeitler, M. Ruggiero, 2018, 2018 43rd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz).

On How Differently the Quasi-harmonic Approximation Works for Two Isostructural Crystals: Thermal Properties of MgO and CaO.

R. Dovesi, A. Erba, M. Shahrokhi, 2022 .

The VN3H defect in diamond: a quantum-mechanical characterization.

R. Dovesi, A. Erba, M. Causà, 2017, Physical chemistry chemical physics : PCCP.

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3.

R. Dovesi, A. Erba, J. Maul, 2015, Physical chemistry chemical physics : PCCP.

Spin-orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories.

Jacques K. Desmarais, J. Flament, A. Erba, 2021, The Journal of chemical physics.