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Unveiling the Structural and Electronic Properties of the B‑Nb2O5 Surfaces and Their Interaction with H2O and H2O2

Journal of physical chemistry. C, 2018-03, Vol.122 (12), p.6618-6628

2018

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First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-08, Vol.118 (31), p.5823-5831

2014

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Adsorption of water, sulfates and chloride on arsenopyrite surface

Applied surface science, 2018-03, Vol.434, p.389-399

2018

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Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (12), p.2399-2409

2017

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Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

RSC advances, 2015-01, Vol.5 (3), p.2013-2023

2015

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Oxidation Mechanism of Arsenopyrite in the Presence of Water

Journal of physical chemistry. C, 2017-12, Vol.121 (48), p.26887-26894

2017

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Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

Chemical physics letters, 2018-01, Vol.691, p.283-290

2018

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Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks

Journal of physical chemistry. C, 2013-02, Vol.117 (8), p.4124-4130

2013

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Novel trypanocidal thiophen-chalcone cruzain inhibitors: structure- and ligand-based studies

Future medicinal chemistry, 2022-06, Vol.14 (11), p.795-808

2022

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Dynamical and electronic properties of anion-pillared metal-organic frameworks for natural gas separation

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (4), p.27532-27541

2023

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Native Defects in α‑Mo2C: Insights from First-Principles Calculations

Journal of physical chemistry. C, 2014-11, Vol.118 (44), p.25517-25524

2014

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Natural Organic Acid as Green Catalyst for Xanthenones Synthesis: Methodology, Mechanism and Calcium Channel Blocking Activity

Journal of the Brazilian Chemical Society, 2017-12, Vol.28 (12), p.2313-2325

2017

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Cyanosilylation of Aldehydes Catalyzed by MIL‐101(Cr): A Theoretical Investigation

ChemistrySelect (Weinheim), 2017-09, Vol.2 (26), p.7813-7820

2017

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Reconstruction of the Chalcopyrite SurfacesA DFT Study

Journal of physical chemistry. C, 2012-03, Vol.116 (10), p.6357-6366

2012

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Two-dimensional crystal CuS-electronic and structural properties

2d materials, 2017-03, Vol.4 (1), p.15041-015041

2017

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Antioxidant activity of (+)-bergenin: a phytoconstituent isolated from the bark of Sacoglottis uchi Huber (Humireaceae)

Organic & biomolecular chemistry, 2008-01, Vol.6 (15), p.2713-2718

2008

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The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces

ChemistrySelect (Weinheim), 2016-07, Vol.1 (11), p.2730-2741

2016

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Platinum(II) complexes with fluoroquinolones: Synthesis and characterization of unusual metal–piperazine chelates

Inorganica Chimica Acta, 2009-04, Vol.362 (6), p.2060-2064

2009

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Theoretical calculations of a porous coordination polymer formed by isonicotinylhydrazine, 1,4-benzenedicarboxylic and Co2+: electronic properties, lithium doping, and H2 adsorption studies

Structural chemistry, 2019, Vol.30 (6), p.2369-2377

2019

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Impact of external cost internalization on short sea shipping – The case of the Portugal-Northern Europe trade

Transportation research. Part D, Transport and environment, 2023-01, Vol.114, p.103544, Article 103544

2023

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Structural and Topological Study of Two Coordination Polymers Formed by 1,2,4,5 – Benzenetetracarboxylic Acid, Isonicotinylhydrazine and Metallic Ions Co2+ and Zn2

ChemistrySelect (Weinheim), 2016-08, Vol.1 (13), p.3770-3776

2016

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Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-06, Vol.113 (23), p.6446-6452

2009

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Arsenic adsorption on Mn3O4 surface: As(OH)3/AsO(OH)3 oxidation mechanism

Applied surface science, 2022-04, Vol.580, p.152213, Article 152213

2022

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Mapping the evolution of pure CO2 ices irradiated by ions, UV, and electrons using the upgraded PROCODA code (employing an effective rate constant ordering by thermochemistry data)

Advances in space research, 2023-06, Vol.71 (12), p.5466-5492

2023

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Stability, Structural, and Electronic Properties of Hausmannite (Mn3O4) Surfaces and Their Interaction with Water

Journal of physical chemistry. C, 2018-09, Vol.122 (36), p.20841-20849

2018

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Unveiling the Structural and Electronic Properties of the B‑Nb2O5 Surfaces and Their Interaction with H2O and H2O2

First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)

Adsorption of water, sulfates and chloride on arsenopyrite surface

Structural, Electronic, and Thermodynamic Properties of the T and B Phases of Niobia: First-Principle Calculations

Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces – a DFT study

Oxidation Mechanism of Arsenopyrite in the Presence of Water

Structural and electronic properties of M-MOF-74 (M = Mg, Co or Mn)

Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks

Novel trypanocidal thiophen-chalcone cruzain inhibitors: structure- and ligand-based studies

Dynamical and electronic properties of anion-pillared metal-organic frameworks for natural gas separation

Native Defects in α‑Mo2C: Insights from First-Principles Calculations

Natural Organic Acid as Green Catalyst for Xanthenones Synthesis: Methodology, Mechanism and Calcium Channel Blocking Activity

Cyanosilylation of Aldehydes Catalyzed by MIL‐101(Cr): A Theoretical Investigation

Reconstruction of the Chalcopyrite SurfacesA DFT Study

Two-dimensional crystal CuS-electronic and structural properties

Antioxidant activity of (+)-bergenin: a phytoconstituent isolated from the bark of Sacoglottis uchi Huber (Humireaceae)

The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces

Platinum(II) complexes with fluoroquinolones: Synthesis and characterization of unusual metal–piperazine chelates

Theoretical calculations of a porous coordination polymer formed by isonicotinylhydrazine, 1,4-benzenedicarboxylic and Co2+: electronic properties, lithium doping, and H2 adsorption studies

Impact of external cost internalization on short sea shipping – The case of the Portugal-Northern Europe trade

Structural and Topological Study of Two Coordination Polymers Formed by 1,2,4,5 – Benzenetetracarboxylic Acid, Isonicotinylhydrazine and Metallic Ions Co2+ and Zn2

Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion

Arsenic adsorption on Mn3O4 surface: As(OH)3/AsO(OH)3 oxidation mechanism

Mapping the evolution of pure CO2 ices irradiated by ions, UV, and electrons using the upgraded PROCODA code (employing an effective rate constant ordering by thermochemistry data)

Stability, Structural, and Electronic Properties of Hausmannite (Mn3O4) Surfaces and Their Interaction with Water

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