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Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics

The Journal of chemical physics, 2019-06, Vol.150 (22), p.224107-224107

2019

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An effective semiclassical approach to IR spectroscopy

The Journal of chemical physics, 2019-05, Vol.150 (18), p.184113-184113

2019

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Semiclassical vibrational spectroscopy with Hessian databases

The Journal of chemical physics, 2019-06, Vol.150 (24), p.244118-244118

2019

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Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach

The Journal of chemical physics, 2020-03, Vol.152 (10), p.104104-104104

2020

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On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

Journal of chemical theory and computation, 2017-06, Vol.13 (6), p.2378-2388

2017

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Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3476-3485

2020

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Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

The journal of physical chemistry letters, 2022-02, Vol.13 (5), p.1350-1355

2022

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Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption

Journal of physical chemistry. C, 2022-07, Vol.126 (29), p.12060-12073

2022

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Parallel Implementation of Semiclassical Transition State Theory

Journal of chemical theory and computation, 2019-04, Vol.15 (4), p.2142-2153

2019

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An Efficient Computational Approach for the Calculation of the Vibrational Density of States

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-07, Vol.120 (27), p.4853-4862

2016

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Vibrational spectroscopy simulation of solvation effects on a G-quadruplex

Journal of biomolecular structure & dynamics, 2023, Vol.41 (23), p.14248-14258

2023

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Protonated glycine supramolecular systems: the need for quantum dynamics

Chemical science (Cambridge), 2018-11, Vol.9 (41), p.7894-7901

2018

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Protonated glycine supramolecular systems: the need for quantum dynamicsElectronic supplementary information (ESI) available: Computational setup; geometries, harmonic frequencies and semiclassical vibrational levels of the systems investigated; description of the theory. See DOI: 10.1039/c8sc03041c

2018-10

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Protonated glycine supramolecular systems: the need for quantum dynamics† †Electronic supplementary information (ESI) available: Computational setup; geometries, harmonic frequencies and semiclassical vibrational levels of the systems investigated; description of the theory. See DOI: 10.1039/c8sc03041c

Chemical science (Cambridge), 2018-09, Vol.9 (41), p.7894-7901

2018

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Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules

Physical review letters, 2022-01, Vol.128 (3), p.033001-033001, Article 033001

2022

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Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

Chemphyschem, 2012-12, Vol.13 (18), p.4224-4234

2012

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Halogen-Bonding Interactions with [pi] Systems: CCSD(T), MP2, and DFT Calculations

Chemphyschem, 2012-12, Vol.13 (18), p.4224

2012

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Baseline characteristics and risk factors for ulcer, amputation and severe neuropathy in diabetic foot at risk: the BRAZUPA study

Diabetology and metabolic syndrome, 2016-03, Vol.8 (24), p.25-25, Article 25

2016

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New mutations, hotspots, and founder effects in Brazilian patients with steroid 5α-reductase deficiency type 2

Journal of molecular medicine (Berlin, Germany), 2005-07, Vol.83 (7), p.569-576

2005

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Sexual Dysfunction in Women with ESRD Requiring Hemodialysis

Clinical journal of the American Society of Nephrology, 2012-06, Vol.7 (6), p.974-981

2012

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New mutations, hotspots, and founder effects in Brazilian patients with steroid 5[alpha]-reductase deficiency type 2

Journal of molecular medicine (Berlin, Germany), 2005-07, Vol.83 (7), p.569

2005

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New mutations, hotspots, and founder effects in Brazilian patients with steroid 5alpha-reductase deficiency type 2

Journal of molecular medicine (Berlin, Germany), 2005-07, Vol.83 (7), p.569-576

2005

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Soil and Water Conservation in the Upper Paraguay River Basin: Examples from Mato Grosso do Sul, Brazil

Tropical Wetland Management, 2012, p.99-133

1, 2012

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5alpha-reductase type 2 deficiency: experiences from Campinas (SP) and Salvador (BA)

Arquivos brasileiros de endocrinologia e metabologia, 2005-02, Vol.49 (1), p.103-111

2005

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Vibrational investigation of nucleobases by means of divide and conquer semiclassical dynamics

An effective semiclassical approach to IR spectroscopy

Semiclassical vibrational spectroscopy with Hessian databases

Anharmonic calculations of vibrational spectra for molecular adsorbates: A divide-and-conquer semiclassical molecular dynamics approach

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

Quantum Anharmonic Calculations of Vibrational Spectra for Water Adsorbed on Titania Anatase(101) Surface: Dissociative versus Molecular Adsorption

Parallel Implementation of Semiclassical Transition State Theory

An Efficient Computational Approach for the Calculation of the Vibrational Density of States

Vibrational spectroscopy simulation of solvation effects on a G-quadruplex

Protonated glycine supramolecular systems: the need for quantum dynamics

Protonated glycine supramolecular systems: the need for quantum dynamicsElectronic supplementary information (ESI) available: Computational setup; geometries, harmonic frequencies and semiclassical vibrational levels of the systems investigated; description of the theory. See DOI: 10.1039/c8sc03041c

Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water Molecules

Halogen-Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations

Halogen-Bonding Interactions with [pi] Systems: CCSD(T), MP2, and DFT Calculations

Baseline characteristics and risk factors for ulcer, amputation and severe neuropathy in diabetic foot at risk: the BRAZUPA study

New mutations, hotspots, and founder effects in Brazilian patients with steroid 5α-reductase deficiency type 2

Sexual Dysfunction in Women with ESRD Requiring Hemodialysis

Prevalence and correlates of erectile dysfunction in men on chronic haemodialysis: a multinational cross-sectional study

New mutations, hotspots, and founder effects in Brazilian patients with steroid 5[alpha]-reductase deficiency type 2

New mutations, hotspots, and founder effects in Brazilian patients with steroid 5alpha-reductase deficiency type 2

Soil and Water Conservation in the Upper Paraguay River Basin: Examples from Mato Grosso do Sul, Brazil

5alpha-reductase type 2 deficiency: experiences from Campinas (SP) and Salvador (BA)

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