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

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204111-204111

2020

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The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study

The Journal of chemical physics, 2014-04, Vol.140 (16), p.164509-164509

2014

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The calculated energies and charge and spin distributions of the excited GR1 state in diamond

The Journal of chemical physics, 2022-01, Vol.156 (4), p.044708-044708

2022

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Self-trapped excitons in diamond: A Δ-SCF approach

The Journal of chemical physics, 2022-08, Vol.157 (8), p.084707-084707

2022

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

International journal of quantum chemistry, 2014-10, Vol.114 (19), p.1287-1317

2014

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The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

The Journal of chemical physics, 2024-01, Vol.160 (3)

2024

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

Physics and chemistry of minerals, 2014-02, Vol.41 (2), p.151-160

2014

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

Journal of computational chemistry, 2008-07, Vol.29 (9), p.1450-1459

2008

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

Journal of computational chemistry, 2013-02, Vol.34 (5), p.346-354

2013

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

The Journal of chemical physics, 2008-12, Vol.129 (24), p.244110-244110

2008

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Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

The Journal of chemical physics, 2021-05, Vol.154 (17), p.174707-174707

2021

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Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

The Journal of chemical physics, 2020-07, Vol.153 (2), p.024119-024119

2020

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The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case

Materials, 2023-02, Vol.16 (4), p.1532

2023

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

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3755-3765

2019

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

Journal of chemical theory and computation, 2019-06, Vol.15 (6), p.3766-3777

2019

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The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond

Materials, 2023-02, Vol.16 (5), p.1979

2023

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

Physics and chemistry of minerals, 2016-02, Vol.43 (2), p.137-149

2016

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First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

The Journal of chemical physics, 2020-10, Vol.153 (13)

2020

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

The Journal of chemical physics, 2013-01, Vol.138 (1), p.014201-014201

2013

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The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

The Journal of chemical physics, 2020-02, Vol.152 (5), p.054502-054502

2020

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On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.406-415

2010

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Calculation of the dynamic first electronic hyperpolarizability β (− ω σ ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2

The Journal of chemical physics, 2015-12, Vol.143 (24)

2015

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Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation

Journal of Raman spectroscopy, 2014-08, Vol.45 (8), p.703-709

2014

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Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

Journal of physical chemistry. C, 2016-03, Vol.120 (12), p.6756-6761

2016

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On the Models for the Investigation of Charged Defects in Solids: The Case of the VN– Defect in Diamond

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-06, Vol.123 (22), p.4806-4815

2019

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

The Raman spectrum of CaCO3 polymorphs calcite and aragonite: a combined experimental and computational study

The calculated energies and charge and spin distributions of the excited GR1 state in diamond

Self-trapped excitons in diamond: A Δ-SCF approach

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

The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states

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

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

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

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

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case

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

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

The Electronic Structures and Energies of the Lowest Excited States of the Ns0, Ns+, Ns− and Ns-H Defects in Diamond

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

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

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

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

Calculation of the dynamic first electronic hyperpolarizability β (− ω σ ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2

Raman spectrum of NaAlSi2O6 jadeite. A quantum mechanical simulation

Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN– Defect in Diamond

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