The CRYSTAL code, 1976–2020 and beyond, a long story

CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids

(2019) Giorgia Beata et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations

(2019) Daniel Vilela Oliveira et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Elucidating the Interaction of CO2 in the Giant Metal–Organic Framework MIL-100 through Large-Scale Periodic Ab Initio Modeling

(2019) Maddalena D’Amore et al.   Journal of Physical Chemistry C

Coupled Perturbation Theory Approach to Dual Basis Sets for Molecules and Solids. 1. General Theory and Application to Molecules

(2019) Lorenzo Maschio et al.   Journal of Chemical Theory and Computation

The VN2 negatively charged defect in diamond. A quantum mechanical investigation of the EPR response

(2019) Giulio Di Palma et al.   CARBON

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

(2018) Anna Maria Ferrari et al.   CARBON

Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations

(2018) Joachim Laun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach

(2018) Simone Salustro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simplified DFT methods for consistent structures and energies of large systems

(2018) Eike Caldeweyher et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment

(2018) Francesco Silvio Gentile et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2018) Simone Salustro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum-mechanical condensed matter simulations with CRYSTAL

(2018) Roberto Dovesi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

(2018) R. Dovesi et al.   Journal of Physical Chemistry C

Hydrogen, boron and nitrogen atoms in diamond: a quantum mechanical vibrational analysis

(2018) Francesco Silvio Gentile et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond

(2018) Fabien Pascale et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2017) A. Erba et al.   Journal of Chemical Theory and Computation

The VN3H defect in diamond: a quantum-mechanical characterization

(2017) Francesco Silvio Gentile et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The A-center defect in diamond: quantum mechanical characterization through the infrared spectrum

(2017) Simone Salustro et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparison between cluster and supercell approaches: the case of defects in diamond

(2017) Simone Salustro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Measuring the Elasticity of Poly-l-Proline Helices with Terahertz Spectroscopy

(2016) Michael T. Ruggiero et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Serpentine polymorphism: a quantitative insight from first-principles calculations

(2016) Raffaella Demichelis et al.   CRYSTENGCOMM

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Calibration of 57Fe Mössbauer constants by first principles

(2016) Silvia Casassa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

(2016) C. M. Zicovich-Wilson et al.   THEORETICAL CHEMISTRY ACCOUNTS

Direct Piezoelectric Tensor of 3D Periodic Systems through a Coupled Perturbed Hartree–Fock/Kohn–Sham Method

(2016) Jacopo Baima et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Elucidating the fundamental forces in protein crystal formation: the case of crambin

(2016) Massimo Delle Piane et al.   Chemical Science

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

(2015) Valentina Lacivita et al.   AMERICAN MINERALOGIST

Calculation of the dynamic first electronic hyperpolarizability β(−ωσ; ω1, ω2) of periodic systems. Theory, validation, and application to multi-layer MoS2

(2015) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree–Fock/Kohn–Sham Scheme

(2015) Michel Rérat et al.   Journal of Chemical Theory and Computation

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

(2015) Anna Maria Ferrari et al.   Journal of Chemical Theory and Computation

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

(2015) Silvia Casassa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

(2015) Pascal Pernot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron paramagnetic resonance of theN2V−defect inN15-doped synthetic diamond

(2015) B. L. Green et al.   PHYSICAL REVIEW B

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

(2015) Jacopo Baima et al.   PHYSICS AND CHEMISTRY OF MINERALS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2014) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study

(2014) Yves Noël et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Anders Østergaard Madsen et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experiments

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Comment on “Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method” [J. Chem. Phys. 137, 204113 (2012)]

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory

(2013) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Cédric Carteret et al.   JOURNAL OF CHEMICAL PHYSICS

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

(2013) J. Baima et al.   Journal of Physical Chemistry C

Symmetry and random sampling of symmetry independent configurations for the simulation of disordered solids

(2013) Philippe D’Arco et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

On the use of symmetry in configurational analysis for the simulation of disordered solids

(2013) Sami Mustapha et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Photoelasticity of crystals from theoretical simulations

(2013) A. Erba et al.   PHYSICAL REVIEW B

Method for the fast evaluation of Fock exchange for nonlocalized wave functions

(2013) Margherita Marsili et al.   PHYSICAL REVIEW B

Piezoelectricity of SrTiO3: Anab initiodescription

(2013) A. Erba et al.   PHYSICAL REVIEW B

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

(2013) Alessandro Erba et al.   PHYSICS AND CHEMISTRY OF MINERALS

Analysis of energy-optimized Gaussian basis sets for condensed phase density functional calculations

(2013) Frank Jensen   THEORETICAL CHEMISTRY ACCOUNTS

VASP on a GPU: Application to exact-exchange calculations of the stability of elemental boron

(2012) M. Hutchinson et al.   COMPUTER PHYSICS COMMUNICATIONS

Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method

(2012) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Computation of Hartree–Fock Exchange Using Recursive Subspace Bisection

(2012) François Gygi et al.   Journal of Chemical Theory and Computation

Accurate dynamical structure factors fromab initiolattice dynamics: The case of crystalline silicon

(2012) Alessandro Erba et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

(2012) Roberto Orlando et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pople Style Basis Sets for the Calculation of NMR Spin–Spin Coupling Constants: the 6-31G-J and 6-311G-J Basis Sets

(2011) Hanna Kjær et al.   Journal of Chemical Theory and Computation

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First-principles optical response of semiconductors and oxide materials

(2011) Leonardo Bernasconi et al.   PHYSICAL REVIEW B

J-ICE: a newJmolinterface for handling and visualizing crystallographic and electronic properties

(2010) Pieremanuele Canepa et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

(2010) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates

(2010) Albert Rimola et al.   Journal of Chemical Theory and Computation

Ab initioperiodic study of the conformational behavior of glycine helical homopeptides

(2010) Anna Maria Ferrari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional

(2010) Raffaella Demichelis et al.   JOURNAL OF MATERIALS CHEMISTRY

Ab-initio calculation of elastic constants of crystalline systems with the CRYSTAL code

(2009) W.F. Perger et al.   COMPUTER PHYSICS COMMUNICATIONS

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation

(2009) Philippe D’Arco et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the static electronic second hyperpolarizability or χ(3) tensor of three-dimensional periodic compounds with a local basis set

(2009) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

On the use of symmetry in theab initioquantum mechanical simulation of nanotubes and related materials

(2009) Yves Noel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12Almandine

(2009) A. M. Ferrari et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Analytical stress tensor and pressure calculations with the CRYSTAL code

(2009) K. Doll   MOLECULAR PHYSICS

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initiosimulation of the IR spectra of pyrope, grossular, and andradite

(2008) C. M. Zicovich-Wilson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM