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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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Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface

Physical chemistry chemical physics : PCCP, 2022-12, Vol.24 (48), p.2955-29511

2022

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Structural and electronic properties of Sb-doped SnO2 (110) surface: A first principles study

Applied surface science, 2013-11, Vol.284, p.581-587

2013

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Piezoelectricity of SrTiO3: an ab initio description

Physical review. B, Condensed matter and materials physics, 2013-07, Vol.88 (3), p.035102/1-035102/10

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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First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces

Applied surface science, 2013-03, Vol.269, p.41-44

2013

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Piezoelectric, elastic, structural and dielectric properties of the Si1−xGexO2 solid solution: a theoretical study

Journal of physics. Condensed matter, 2014-05, Vol.26 (20)

2014

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Computational analysis of strain-induced electronic and optical properties of Zn3As2

Journal of materials science, 2020-04, Vol.55 (12), p.5099-5110

2020

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First-principles calculations to investigate structural, electronic, optical and elastic properties of α-Ca3N2

Journal of alloys and compounds, 2023-12, Vol.968, p.172037, Article 172037

2023

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Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO2 (110) surface: A first‐principles study

Surface and interface analysis, 2023-12, Vol.55 (12), p.925-934

2023

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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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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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Response properties of AgCl and AgBr under an external static electric field: A density functional study

Solid state sciences, 2012-10, Vol.14 (10), p.1412-1418

2012

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Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (29), p.13003-13006

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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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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Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

Journal of physical chemistry. C, 2015-04, Vol.119 (16), p.8966-8973

2015

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Bovine respiratory disease: Efficacy of different prophylactic treatments in veal calves and antimicrobial resistance of isolated Pasteurellaceae

Preventive veterinary medicine, 2012-03, Vol.103 (4), p.265-273

2012

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Effect of dietary potassium and anionic salts on acid–base and mineral status in periparturient cows

Journal of animal physiology and animal nutrition, 2014-06, Vol.98 (3), p.458-466

2014

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Effect of different potassium levels in hay on acid–base status and mineral balance in periparturient dairy cows

Journal of dairy science, 2009-12, Vol.92 (12), p.6123-6133

2009

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Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (1), p.4434-4443

2011

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Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Journal of electronic materials, 2011-11, Vol.40 (11), p.2197-2208

2011

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Effects of different types of solid feeds on health status and performance of Swiss veal calves. I. Basic feeding with milk by-products

Schweizer Archiv für Tierheilkunde, 2013-05, Vol.155 (5), p.269-281

2013

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Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: theoretical scanning tunneling microscopy images

The Journal of chemical physics, 2008-01, Vol.128 (1), p.014708-014708

2008

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Elastic and optical properties of BeS, BeSe and BeTe under pressure

Solid-state electronics, 2006-07, Vol.50 (7-8), p.1382-1388

2006

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Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

Raman spectra and DFT calculations of thiophenol molecules adsorbed on a gold surface

Structural and electronic properties of Sb-doped SnO2 (110) surface: A first principles study

Piezoelectricity of SrTiO3: an ab initio description

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

First principles calculations of magnetic properties of Rh-doped SnO2(110) surfaces

Piezoelectric, elastic, structural and dielectric properties of the Si1−xGexO2 solid solution: a theoretical study

Computational analysis of strain-induced electronic and optical properties of Zn3As2

First-principles calculations to investigate structural, electronic, optical and elastic properties of α-Ca3N2

Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO2 (110) surface: A first‐principles study

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

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

Response properties of AgCl and AgBr under an external static electric field: A density functional study

Dual luminescence in solid CuI(piperazine): hypothesis of an emissive 1-D delocalized excited state

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

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

Inducing a Finite In-Plane Piezoelectricity in Graphene with Low Concentration of Inversion Symmetry-Breaking Defects

Bovine respiratory disease: Efficacy of different prophylactic treatments in veal calves and antimicrobial resistance of isolated Pasteurellaceae

Effect of dietary potassium and anionic salts on acid–base and mineral status in periparturient cows

Effect of different potassium levels in hay on acid–base status and mineral balance in periparturient dairy cows

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

Electronic and Optical Modeling of Solar Cell Compounds CuGaSe2 and CuInSe2

Effects of different types of solid feeds on health status and performance of Swiss veal calves. I. Basic feeding with milk by-products

Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: theoretical scanning tunneling microscopy images

Elastic and optical properties of BeS, BeSe and BeTe under pressure

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