UB Paderborn / Katalog / Suche / in CDI

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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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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Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2268-2278

2008

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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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The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

Physics and chemistry of minerals, 2004-10, Vol.31 (8), p.559-564

2004

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Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

Journal of chemical theory and computation, 2015-03, Vol.11 (3), p.1195-1205

2015

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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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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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Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164904-164904-9

2009

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Ab initio quantum-mechanical simulation of the Raman spectrum of grossular

Journal of Raman spectroscopy, 2009-04, Vol.40 (4), p.416-418

2009

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Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

Theoretical chemistry accounts, 2016-08, Vol.135 (8), p.1-13, Article 188

2016

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Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (4), p.2826-2833

2017

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The Isobutylene−Isobutane Alkylation Process in Liquid HF Revisited

The journal of physical chemistry. B, 2005-07, Vol.109 (26), p.12946-12955

2005

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Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

Theoretical chemistry accounts, 2007-05, Vol.117 (5-6), p.991-1000

2007

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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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Naphthalene Included within All-Silica Zeolites: Influence of the Host on the Naphthalene Photophysics

The journal of physical chemistry. B, 2001-10, Vol.105 (41), p.9973-9979

2001

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A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

The Journal of chemical physics, 2001-12, Vol.115 (21), p.9708-9719

2001

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Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock Characterization

The journal of physical chemistry. B, 1998-02, Vol.102 (8), p.1411-1417

1998

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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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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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Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program

International journal of quantum chemistry, 2010-02, Vol.110 (2), p.338-351

2010

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Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

International journal of quantum chemistry, 2012-05, Vol.112 (9), p.2098-2108

2012

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Mechanism of F− Elimination from Zeolitic D4R Units: A Periodic B3LYP Study on the Octadecasil Zeolite

Journal of physical chemistry. C, 2010-02, Vol.114 (7), p.2989-2995

2010

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Modifying the Catalytic Activity of Ti-Zeolites by Isomorphic Substitution of Si by Ge Atoms. A Periodic Quantum-Chemical Study

The journal of physical chemistry. B, 2000-05, Vol.104 (17), p.4134-4140

2000

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On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals

International journal of quantum chemistry, 1998, Vol.67 (5), p.299-309

1998

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

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

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

Ab Initio Investigation of Structure and Cohesive Energy of Crystalline Urea

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

Understanding the ε and ζ High-Pressure Solid Phases of Oxygen. Systematic Periodic Density Functional Theory Studies Using Localized Atomic Basis

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

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

Periodic density functional theory studies of Li-doped polythiophene: Dependence of electronic and structural properties on dopant concentration

Ab initio quantum-mechanical simulation of the Raman spectrum of grossular

Hirshfeld-I charges in linear combination of atomic orbitals periodic calculations

Antiferromagnetic vs. non-magnetic ε phase of solid oxygen. Periodic density functional theory studies using a localized atomic basis set and the role of exact exchange

The Isobutylene−Isobutane Alkylation Process in Liquid HF Revisited

Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite

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

Naphthalene Included within All-Silica Zeolites: Influence of the Host on the Naphthalene Photophysics

A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations

Titanium-Containing Zeolites. A Periodic ab Initio Hartree−Fock Characterization

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

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

Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

Mechanism of F− Elimination from Zeolitic D4R Units: A Periodic B3LYP Study on the Octadecasil Zeolite

Modifying the Catalytic Activity of Ti-Zeolites by Isomorphic Substitution of Si by Ge Atoms. A Periodic Quantum-Chemical Study

On the use of symmetry-adapted crystalline orbitals in SCF-LCAO periodic calculations. I. The construction of the symmetrized orbitals

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