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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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Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

Journal of physical chemistry. C, 2014-02, Vol.118 (5), p.2498-2506

2014

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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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Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

Theoretical chemistry accounts, 2018, Vol.137 (2), p.1-15, Article 25

2018

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Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases

Journal of physical chemistry. C, 2013-02, Vol.117 (5), p.2222-2229

2013

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Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level

The American mineralogist, 2014-05, Vol.99 (5-6), p.1147-1154

2014

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Controlled production of sub-millimeter liquid core hydrogel capsules for parallelized 3D cell culture

Lab on a chip, 2017, Vol.17 (1), p.110-119

2017

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About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H2 and D2 environments

Diamond and related materials, 2010-04, Vol.19 (4), p.279-283

2010

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The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

The American mineralogist, 2011-11, Vol.96 (11-12), p.1787-1798

2011

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Comparison of ranitidine and sucralfate in the long-term treatment of duodenal ulcer

Journal of clinical gastroenterology, 1986-12, Vol.8 (6), p.624-627

1986

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Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

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

2015

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The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

The American mineralogist, 2013-05, Vol.98 (5-6), p.966-976

2013

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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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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 Mg 2 SiO 4

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

2011

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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 Mg^sub 2^SiO^sub 4

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

2011

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About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H 2 and D 2 environments

Diamond and related materials, 2010-04, Vol.19 (4), p.279-283

2010

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On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes

AIP conference proceedings, 2012, Vol.1456, p.248-255

2012

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About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H sub(2) and D sub(2) environments

Diamond and related materials, 2010-04, Vol.19 (4), p.279-283

2010

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Acute pancreatitis during oral 5-aminosalicylic acid therapy

Digestive diseases and sciences, 1990-09, Vol.35 (9), p.1180-1182

1990

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Measurement of bile acid half-life using [75Se]HCAT in health and intestinal diseases : comparison with [75Se]HCAT abdominal retention methods

Digestive diseases and sciences, 1992-02, Vol.37 (2), p.225-232

1992

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Prolonged gastric pH monitoring in responder and nonresponder duodenal ulcer patients: response to placebo and to H2-blocker administration

Journal of clinical gastroenterology, 1991-06, Vol.13 (3), p.291-295

1991

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Diagnostic value of serum bile acids and routine liver function tests in hepatobiliary diseases. Sensitivity, specificity, and predictive value

Digestive diseases and sciences, 1983-02, Vol.28 (2), p.129-136

1983

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The effect of oral contraceptive on serum bile acids and liver function routine tests

Panminerva medica, 1981-04, Vol.23 (2), p.89

1981

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Twenty-four-hour intragastric acidity. An update

Digestive diseases (Basel), 1990, Vol.8 (6), p.346

1990

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Physiology of ileoanal anastomosis with ileal reservoir for ulcerative colitis and adenomatosis coli

Diseases of the colon & rectum, 1987-04, Vol.30 (4), p.267-272

1987

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

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface

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

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level

Controlled production of sub-millimeter liquid core hydrogel capsules for parallelized 3D cell culture

About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H2 and D2 environments

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

Comparison of ranitidine and sucralfate in the long-term treatment of duodenal ulcer

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg{sub 2}SiO{sub 4} forsterite

The infrared vibrational spectrum of andradite-grossular solid solutions: A quantum mechanical simulation

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

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 Mg 2 SiO 4

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 Mg^sub 2^SiO^sub 4

About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H 2 and D 2 environments

On the use of symmetry in SCF caclulations. The case of fullerenes and nanotubes

About orientation dependence of physico-chemical properties of HPHT diamond surfaces thermally treated in H sub(2) and D sub(2) environments

Acute pancreatitis during oral 5-aminosalicylic acid therapy

Measurement of bile acid half-life using [75Se]HCAT in health and intestinal diseases : comparison with [75Se]HCAT abdominal retention methods

Prolonged gastric pH monitoring in responder and nonresponder duodenal ulcer patients: response to placebo and to H2-blocker administration

Diagnostic value of serum bile acids and routine liver function tests in hepatobiliary diseases. Sensitivity, specificity, and predictive value

The effect of oral contraceptive on serum bile acids and liver function routine tests

Twenty-four-hour intragastric acidity. An update

Physiology of ileoanal anastomosis with ileal reservoir for ulcerative colitis and adenomatosis coli

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