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Quantum‐mechanical condensed matter simulations with CRYSTAL

Wiley interdisciplinary reviews. Computational molecular science, 2018-07, Vol.8 (4), p.e1360-n/a

2018

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Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

Angewandte Chemie (International ed.), 2010-10, Vol.49 (41), p.7501-7503

2010

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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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Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations

Physica Status Solidi (b), 2011-06, Vol.248 (6), p.1360-1368

2011

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Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework

Physical review letters, 2012-02, Vol.108 (9), p.095502-095502, Article 095502

2012

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Full Mechanism of Zeolite Dealumination in Aqueous Strong Acid Medium: Ab Initio Periodic Study on H‑Clinoptilolite

Journal of physical chemistry. C, 2017-02, Vol.121 (5), p.2652-2660

2017

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

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (22), p.14478-14485

2017

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On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

Journal of computational chemistry, 2010-03, Vol.31 (4), p.855-862

2010

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

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (26), p.13390-13401

2014

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Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations

Journal of the American Chemical Society, 2012-02, Vol.134 (4), p.2255-2263

2012

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C RYSTAL14 : 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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Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (4), p.266-2669

2015

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Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons

Chemistry : a European journal, 2010-12, Vol.16 (46), p.13638-13645

2010

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Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations

Chemistry : a European journal, 2013-01, Vol.19 (3), p.880-891

2013

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

Physical chemistry chemical physics : PCCP, 2016, Vol.18 (31), p.21288-21295

2016

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Serpentine polymorphism: a quantitative insight from first-principles calculations

CrystEngComm, 2016-01, Vol.18 (23), p.4412-4419

2016

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Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain

Macromolecules, 2007-05, Vol.40 (11), p.3895-3897

2007

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Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (24), p.6382-6386

2010

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Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Journal of physical chemistry. C, 2011-07, Vol.115 (27), p.13107-13134

2011

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CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

Zeitschrift für Kristallographie. Crystalline materials, 2005-05, Vol.220 (5-6), p.571-573

2005

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Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations： application to large three-dimensional compounds

Science China. Chemistry, 2014-10, Vol.57 (10), p.1418-1426

2014

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Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (36), p.23657-23666

2015

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Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Journal of chemical theory and computation, 2011-01, Vol.7 (1), p.56-65

2011

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Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (45), p.11464-11471

2013

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Cover Picture: Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons (Chem. Eur. J. 46/2010)

Chemistry : a European journal, 2010-12, Vol.16 (46), p.13553-13553

2010

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Quantum‐mechanical condensed matter simulations with CRYSTAL

Flexibility in a Metal-Organic Framework Material Controlled by Weak Dispersion Forces: The Bistability of MIL-53(Al)

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

Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations

Exceptionally low shear modulus in a prototypical imidazole-based metal-organic framework

Full Mechanism of Zeolite Dealumination in Aqueous Strong Acid Medium: Ab Initio Periodic Study on H‑Clinoptilolite

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

On the use of symmetry in the ab initio quantum mechanical simulation of nanotubes and related materials

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

Zeolite Synthesis in Fluoride Media: Structure Direction toward ITW by Small Methylimidazolium Cations

C RYSTAL14 : A program for the ab initio investigation of crystalline solids

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

Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons

Boronate Ligands in Materials: Determining Their Local Environment by Using a Combination of IR/Solid-State NMR Spectroscopies and DFT Calculations

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

Serpentine polymorphism: a quantitative insight from first-principles calculations

Uniplanar Orientations as a Tool To Assign Vibrational Modes of Polymer Chain

Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations： application to large three-dimensional compounds

Chemical interaction of water molecules with framework Al in acid zeolites: a periodic ab initio study on H-clinoptilolite

Comparative Study on the Performance of Hybrid DFT Functionals in Highly Correlated Oxides: The Case of CeO2 and Ce2O3

Raman Spectrum of Pyrope Garnet. A Quantum Mechanical Simulation of Frequencies, Intensities, and Isotope Shifts

Cover Picture: Catalytic Reaction Mechanism of Mn-Doped Nanoporous Aluminophosphates for the Aerobic Oxidation of Hydrocarbons (Chem. Eur. J. 46/2010)

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