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Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set

Journal of computational chemistry, 2004-11, Vol.25 (15), p.1873-1881

2004

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Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

The Journal of chemical physics, 1994-12, Vol.101 (12), p.10686-10696

1994

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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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The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code

physica status solidi (b), 2000-01, Vol.217 (1), p.63-88

2000

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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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Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012016

2008

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On the elastic properties of lithium, sodium and potassium oxide. An ab initio study

Chemical physics, 1991-09, Vol.156 (1), p.11-19

1991

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CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals

International journal of quantum chemistry, 2000, Vol.77 (6), p.1032-1048

2000

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Degeneracy and size consistency in electronic density functional theory

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012017

2008

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Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012015

2008

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On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions

Molecular physics, 1992-11, Vol.77 (4), p.629-665

1992

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Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors

Journal of physics. Condensed matter, 1990-09, Vol.2 (38), p.7769-7789

1990

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Quantum study of tungsten interaction with beryllium (0001)

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012002

2008

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Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties

Journal of physics. Conference series, 2008, Vol.117 (1), p.012010

2008

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On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012003

2008

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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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AB initio hartree-fock study of the MgO(001) surface

Surface science, 1986-10, Vol.175 (3), p.551-560

1986

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Structure and spectroscopic properties of oxygen divacancy in yttrium-stabilized zirconia

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012022

2008

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A local MP2 periodic study of crystalline argon

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012007

2008

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On the electrostatic potential in linear periodic polymers

Computer physics communications, 1994-11, Vol.84 (1), p.156-172

1994

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Spin Hamiltonian effective parameters from periodic electronic structure calculations

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012025

2008

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Ab initio characterization of the (0001) and (101̄0) crystal faces of α-alumina

Surface science, 1989-05, Vol.215 (1), p.259-271

1989

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Full configuration-interaction study of the metal-insulator transition in model systems

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012005

2008

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Structure prediction based on ab initio simulated annealing

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012014

2008

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Comparison of the polarizability of periodic systems computed by using the length and velocity operators

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012023

2008

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Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis set

Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea

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

The Periodic Hartree-Fock Method and Its Implementation in the Crystal Code

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

Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds

On the elastic properties of lithium, sodium and potassium oxide. An ab initio study

CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals

Degeneracy and size consistency in electronic density functional theory

Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

On the electrostatic potential in crystalline systems where the charge density is expanded in Gaussian functions

Ab initio Hartree-Fock calculations for periodic compounds: application to semiconductors

Quantum study of tungsten interaction with beryllium (0001)

Calcium filled skutterudites CaxCo4Sb12: effect of the computational approach on the ab-initio modeled electronic transport properties

On the origin of bonding and vibrational frequency shifts for CO adsorbed on neutral, cationic and anionic gold clusters

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

AB initio hartree-fock study of the MgO(001) surface

Structure and spectroscopic properties of oxygen divacancy in yttrium-stabilized zirconia

A local MP2 periodic study of crystalline argon

On the electrostatic potential in linear periodic polymers

Spin Hamiltonian effective parameters from periodic electronic structure calculations

Ab initio characterization of the (0001) and (101̄0) crystal faces of α-alumina

Full configuration-interaction study of the metal-insulator transition in model systems

Structure prediction based on ab initio simulated annealing

Comparison of the polarizability of periodic systems computed by using the length and velocity operators

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