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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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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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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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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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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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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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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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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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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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Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Journal of physical chemistry. C, 2011-05, Vol.115 (18), p.8876-8885

2011

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Long-range exchange limit and dispersion in pure silica zeolites

Theoretical chemistry accounts, 2018-02, Vol.137 (2), p.1-9, Article 26

2018

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Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

The journal of physical chemistry letters, 2010-10, Vol.1 (19), p.2854-2857

2010

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

The Journal of chemical physics, 2014-09, Vol.141 (10), p.104108-104108

2014

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In Situ Transformation of TON Silica Zeolite into the Less Dense ITW: Structure-Direction Overcoming Framework Instability in the Synthesis of SiO2 Zeolites

Journal of the American Chemical Society, 2010-03, Vol.132 (10), p.3461-3471

2010

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Synthesis of Aluminosilicate Natrolites and Control of Their Tetrahedral Atom Ordering

Chemistry of materials, 2014-06, Vol.26 (11), p.3361-3363

2014

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

Zeitschrift für physikalische Chemie (Neue Folge), 2016-05, Vol.230 (5-7), p.719-736

2016

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Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (31), p.5779-5789

2014

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

International journal of quantum chemistry, 2012-11, Vol.112 (21), p.3543-3551

2012

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The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (32), p.13296-1333

2013

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Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D study of Mg(OH)2, Ca(OH)2 and kaolinite

Journal of materials chemistry, 2009, Vol.19 (17), p.2564-2572

2009

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Quantum‐mechanical condensed matter simulations with CRYSTAL

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

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

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

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

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

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

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

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

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals

Long-range exchange limit and dispersion in pure silica zeolites

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

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

In Situ Transformation of TON Silica Zeolite into the Less Dense ITW: Structure-Direction Overcoming Framework Instability in the Synthesis of SiO2 Zeolites

Synthesis of Aluminosilicate Natrolites and Control of Their Tetrahedral Atom Ordering

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

Periodic Quantum Chemical Studies on Anhydrous and Hydrated Acid Clinoptilolite

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

The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation

Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D study of Mg(OH)2, Ca(OH)2 and kaolinite

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