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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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Growing Mechanism of Polysulfides and Elemental Sulfur Formation: Implications to Hindered Chalcopyrite Dissolution

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-03, Vol.126 (10), p.1660-1665

2022

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Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction

Journal of physical chemistry. C, 2017-11, Vol.121 (45), p.25010-25017

2017

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Experimental and computational studies of crystal violet removal from aqueous solution using sulfonated graphene oxide

Scientific reports, 2024-03, Vol.14 (1), p.6207-6207, Article 6207

2024

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Unveiling the Zirconium and Hafnium Speciation in Fluoride‐Nitric Acid Solutions by Paper Spray Ionization Mass Spectrometry Combined with DFT Calculations

European journal of inorganic chemistry, 2021-03, Vol.2021 (12), p.1175-1185

2021

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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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DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100)

Journal of physical chemistry. C, 2016-05, Vol.120 (20), p.10830-10837

2016

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Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties

ACS nano, 2007-11, Vol.1 (4), p.362-368

2007

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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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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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An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.841-847

2005

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Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models

Journal of physical chemistry. C, 2012-05, Vol.116 (17), p.9405-9411

2012

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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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Density-functional based tight-binding: an approximate DFT method

Journal of the Brazilian Chemical Society, 2009, Vol.20 (7), p.1193-1205

2009

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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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Nanotubes With Well-Defined Structure: Single- and Double-Walled Imogolites

Journal of physical chemistry. C, 2014-03, Vol.118 (11), p.5945-5953

2014

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Imogolite-like nanotubes: structure, stability, electronic and mechanical properties of the phosphorous and arsenic derivatives

Physical chemistry chemical physics : PCCP, 2013-03, Vol.15 (12), p.4303-4309

2013

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FASP: a framework for automation of Slater–Koster file parameterization

Theoretical chemistry accounts, 2016-11, Vol.135 (11), p.1-12, Article 250

2016

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Redox Center Modification of Lapachones towards the Synthesis of Nitrogen Heterocycles as Selective Fluorescent Mitochondrial Imaging Probes

European journal of organic chemistry, 2017-07, Vol.2017 (26), p.3763-3773

2017

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Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces

Surface science, 2008-04, Vol.602 (7), p.1347-1359

2008

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Fluorescent oxazoles from quinones for bioimaging applications

RSC advances, 2016-01, Vol.6 (79), p.76056-76063

2016

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A simple and efficient method for simultaneous quantification of levodopa and carbidopa based on controlled oxidation process

Chemical papers, 2021-07, Vol.75 (7), p.3091-3102

2021

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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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Two-dimensional crystal CuS-electronic and structural properties

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

2017

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Cyclometalated ruthenium complexes from naturally occurring quinones: studies on their photophysical features, computational details and trypanocidal activity

New journal of chemistry, 2017, Vol.41 (10), p.3723-3731

2017

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

Growing Mechanism of Polysulfides and Elemental Sulfur Formation: Implications to Hindered Chalcopyrite Dissolution

Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO2 Reduction

Experimental and computational studies of crystal violet removal from aqueous solution using sulfonated graphene oxide

Unveiling the Zirconium and Hafnium Speciation in Fluoride‐Nitric Acid Solutions by Paper Spray Ionization Mass Spectrometry Combined with DFT Calculations

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

DFT Study of Hydrogen-Assisted Dissociation of CO by HCO, COH, and HCOH Formation on Fe(100)

Imogolite Nanotubes: Stability, Electronic, and Mechanical Properties

Adsorption of water, sulfates and chloride on arsenopyrite surface

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

An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding

Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models

Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks

Density-functional based tight-binding: an approximate DFT method

Oxidation Mechanism of Arsenopyrite in the Presence of Water

Nanotubes With Well-Defined Structure: Single- and Double-Walled Imogolites

Imogolite-like nanotubes: structure, stability, electronic and mechanical properties of the phosphorous and arsenic derivatives

FASP: a framework for automation of Slater–Koster file parameterization

Redox Center Modification of Lapachones towards the Synthesis of Nitrogen Heterocycles as Selective Fluorescent Mitochondrial Imaging Probes

Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces

Fluorescent oxazoles from quinones for bioimaging applications

A simple and efficient method for simultaneous quantification of levodopa and carbidopa based on controlled oxidation process

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

Two-dimensional crystal CuS-electronic and structural properties

Cyclometalated ruthenium complexes from naturally occurring quinones: studies on their photophysical features, computational details and trypanocidal activity

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