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Extending and assessing composite electronic structure methods to the solid state

The Journal of chemical physics, 2019-09, Vol.151 (12)

2019

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Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

Journal of physical chemistry. C, 2010-07, Vol.114 (25), p.11185-11191

2010

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

Computer physics communications, 2009-10, Vol.180 (10), p.1753-1759

2009

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The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Journal of computational chemistry, 2004-04, Vol.25 (6), p.888-897

2004

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Simulation of nanosizing effects in the decomposition of Ca(BH4)2 through atomistic thin film models

Research on chemical intermediates, 2021, Vol.47 (1), p.345-356

2021

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Cost-effective composite methods for large-scale solid-state calculations

Faraday discussions, 2020-12, Vol.224, p.292-38

2020

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Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis

Carbon (New York), 2018-04, Vol.129, p.349-356

2018

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Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

The journal of physical chemistry. B, 2007-01, Vol.111 (1), p.26-33

2007

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Theoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydrides

Journal of alloys and compounds, 2013-12, Vol.580, p.S282-S286

2013

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Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code

Chemical physics letters, 2001-11, Vol.348 (1-2), p.131-138

2001

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Hydrogen storage of Mg–Zn mixed metal borohydrides

Journal of alloys and compounds, 2014-12, Vol.615, p.S702-S705

2014

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Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches

Physical review. B, Condensed matter, 2002-01, Vol.65 (1), Article 014111

2002

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The Vibrational Spectrum of α-AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code

The journal of physical chemistry. B, 2007-08, Vol.111 (31), p.9337-9346

2007

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Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites

The journal of physical chemistry. B, 2000-11, Vol.104 (47), p.10978-10988

2000

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Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation

Calphad, 2009-09, Vol.33 (3), p.457-468

2009

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Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (13), p.3289-3293

2010

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Cation Selectivity in Alkali-Exchanged Chabazite: An ab Initio Periodic Study

Chemistry of materials, 2003-10, Vol.15 (21), p.3996-4004

2003

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Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

Physics and chemistry of minerals, 2009-02, Vol.36 (2), p.87-106

2009

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Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3)

International journal of quantum chemistry, 2006, Vol.106 (7), p.1703-1714

2006

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Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal

Journal of physics. Conference series, 2013-01, Vol.430 (1), p.12134-6

2013

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A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code

International journal of hydrogen energy, 2008, Vol.33 (2), p.746-754

2008

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Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface

Chemical physics letters, 2001-06, Vol.341 (5-6), p.625-632

2001

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Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy and ab initio modeling

The Journal of chemical physics, 2002-12, Vol.117 (22), p.10274-10282

2002

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Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012026

2008

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A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

Surface science, 2006-01, Vol.600 (2), p.305-317

2006

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Extending and assessing composite electronic structure methods to the solid state

Computational and Experimental Studies on the Adsorption of CO, N2, and CO2 on Mg-MOF-74

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

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

Simulation of nanosizing effects in the decomposition of Ca(BH4)2 through atomistic thin film models

Cost-effective composite methods for large-scale solid-state calculations

Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

Theoretical and experimental study on Mg(BH4)2–Zn(BH4)2 mixed borohydrides

Hartree-Fock geometry optimisation of periodic systems with the CRYSTAL code

Hydrogen storage of Mg–Zn mixed metal borohydrides

Polarization properties of ZnO and BeO: An ab initio study through the Berry phase and Wannier functions approaches

The Vibrational Spectrum of α-AlOOH Diaspore: An Ab Initio Study with the CRYSTAL Code

Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites

Thermo-chemical and thermo-physical properties of stishovite: An ab-initio all-electron investigation

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

Cation Selectivity in Alkali-Exchanged Chabazite: An ab Initio Periodic Study

Thermophysical properties of the α–β–γ polymorphs of Mg2SiO4: a computational study

Influence of the exchange-correlation functional in all-electron calculations of the vibrational frequencies of corundum (α-Al2O3)

Combined study of structural properties on metal-organic frameworks with same topology but different linkers or metal

A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code

Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface

Coupling of framework modes and adsorbate vibrations for CO2 molecularly adsorbed on alkali ZSM-5 zeolites: Mid- and far-infrared spectroscopy and ab initio modeling

Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface

A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO2(110) surface

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