UB Paderborn / Katalog / Suche / in CDI

Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.5019-5027

2017

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Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3

Journal of computational chemistry, 2024-04, Vol.45 (10), p.683-694

2024

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Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system

Journal of computational chemistry, 2024-05, Vol.45 (14), p.1067-1077

2024

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On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044114-044114

2015

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Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system

Journal of computational chemistry, 2024-05, Vol.45 (14), p.1067-1077

2024

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High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets

The Journal of chemical physics, 2014-03, Vol.140 (12), p.124703-124703

2014

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Photoelasticity of crystals from theoretical simulations

Physical review. B, Condensed matter and materials physics, 2013-07, Vol.88 (4), Article 045121

2013

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Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

Advanced materials (Weinheim), 2008-12, Vol.20 (23), p.4579-4583

2008

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Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals

Theoretical chemistry accounts, 2018-02, Vol.137 (2), p.1-11, Article 28

2018

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Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

Journal of physical chemistry. C, 2019-04, Vol.123 (13), p.8336-8346

2019

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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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Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Journal of computational chemistry, 2011-07, Vol.32 (9), p.1775-1784

2011

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Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride

Physical review letters, 2015-09, Vol.115 (11), p.117402-117402, Article 117402

2015

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An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5-80 eV

Journal of physics. Condensed matter, 2020-02, Vol.32 (8), p.085901-085901

2020

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Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

Journal of physical chemistry. C, 2013-06, Vol.117 (24), p.12864-12872

2013

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Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation

Journal of chemical theory and computation, 2020-05, Vol.16 (5), p.3343-3351

2020

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Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

The Journal of chemical physics, 2015-05, Vol.142 (20), p.204502-204502

2015

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Piezo-optic tensor of crystals from quantum-mechanical calculations

The Journal of chemical physics, 2015-10, Vol.143 (14), p.144504-144504

2015

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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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The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054906-054906

2013

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The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination

The Journal of chemical physics, 2016-11, Vol.145 (18), p.184701-184701

2016

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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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Local-MP2 electron correlation method for nonconducting crystals

The Journal of chemical physics, 2005-03, Vol.122 (9), p.094113-094113

2005

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Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties

The Journal of chemical physics, 2013-06, Vol.138 (21), p.214706-214706

2013

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Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3

Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF 3 as a model system

On how differently the quasi-harmonic approximation works for two isostructural crystals: thermal properties of periclase and lime

Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system

High pressure elastic properties of minerals from ab initio simulations: the case of pyrope, grossular and andradite silicate garnets

Photoelasticity of crystals from theoretical simulations

Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations

Generalization of the periodic LCAO approach in the CRYSTAL code to g-type orbitals

Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods

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

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

Anharmonic thermal oscillations of the electron momentum distribution in lithium fluoride

An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5-80 eV

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

Piezo-optic tensor of crystals from quantum-mechanical calculations

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

The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations

The V + I defects in diamond: An ab initio investigation of the electronic structure, of the Raman and IR spectra, and of their possible recombination

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

Local-MP2 electron correlation method for nonconducting crystals

Zinc oxide nanotubes: an ab initio investigation of their structural, vibrational, elastic, and dielectric properties

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