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Refining details of the structural and electronic properties of the CuB site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16611-16621

2022

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Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle

European journal of inorganic chemistry, 2020-11, Vol.2020 (41), p.3907-3916

2020

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Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi

Journal of computational chemistry, 2014-07, Vol.35 (19), p.1418-1429

2014

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A “turn-off” fluorescent sensor based on electrospun polycaprolactone nanofibers and fluorene(bisthiophene) derivative for nitroaromatic explosive detection

Forensic science international, 2021-12, Vol.329, p.111056-111056, Article 111056

2021

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DFT Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt–Sn Catalyst

Organometallics, 2011-08, Vol.30 (16), p.4257-4268

2011

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Pyridine-derived thiosemicarbazones and their tin(IV) complexes with antifungal activity against Candida spp

European journal of medicinal chemistry, 2011-05, Vol.46 (5), p.1473-1482

2011

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Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2488-2497

2014

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DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl₃)(PH₃)₂ model catalyst

Journal of computational chemistry, 2010-07, Vol.31 (10), p.1986-2000

2010

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Refining details of the structural and electronic properties of the Cu site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16611-16621

2022

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Refining details of the structural and electronic properties of the Cu B site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Physical chemistry chemical physics : PCCP, 2022-07, Vol.24 (27), p.16611-16621

2022

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Impurity absorption sites and parity effects: A deviation from Simmons's model in methylene bridges with an even number of carbons and its consequences in the conductance

Computational and theoretical chemistry, 2023-03, Vol.1221, p.114033, Article 114033

2023

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Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives (Adv. Theory Simul. 5/2024)

Advanced theory and simulations, 2024-05, Vol.7 (5), p.n/a

2024

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Molecular Dynamics Simulations of Cetyltrimethylammonium Bromide (CTAB) Micelles and their Interactions with a Gold Surface in Aqueous Solution

Journal of the Brazilian Chemical Society, 2018-01, Vol.29 (1), p.191-199

2018

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Modeling the Electrostatic Potential of Asymmetric Lipopolysaccharide Membranes

Journal of computational chemistry, 2014, Vol.35 (19), p.1418

2014

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Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Advanced theory and simulations, 2024-05, Vol.7 (5), p.n/a

2024

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Insertion reaction of ethylene into the Rh–H bond: A comparative theoretical study

Chemical physics letters, 2007-05, Vol.439 (1), p.69-75

2007

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2-Acetylpyridine- and 2-benzoylpyridine-derived thiosemicarbazones and their antimony(III) complexes exhibit high anti-trypanosomal activity

Polyhedron, 2012-01, Vol.31 (1), p.614-621

2012

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Insertion and carbonylation reactions of styrene promoted by [HRh(CO)x- (PMe3)3−x] (x = 1, 2) compounds: A theoretical investigation

International journal of quantum chemistry, 2008, Vol.108 (13), p.2358-2373

2008

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DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl^sub 3^)(PH^sub 3^)^sub 2^ model catalyst

Journal of computational chemistry, 2010-07, Vol.31 (10), p.1986

2010

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DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO)2(PR3)(L)] (R = H, F, Et, Ph, OEt, OPh, and L = propene, styrene)

International journal of quantum chemistry, 2011-06, Vol.111 (7-8), p.1280-1292

2011

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Differential Yellow Fever Susceptibility in New World Nonhuman Primates, Comparison with Humans, and Implications for Surveillance

Emerging infectious diseases, 2021-01, Vol.27 (1), p.47-56

2021

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Conidiation under illumination enhances conidial tolerance of insect-pathogenic fungi to environmental stresses

Fungal biology, 2021-11, Vol.125 (11), p.891-904

2021

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Intravenous arketamine for treatment-resistant depression: open-label pilot study

European archives of psychiatry and clinical neuroscience, 2021-04, Vol.271 (3), p.577-582

2021

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On the Amazonian cricket Phalangopsis Serville, 1831 (Orthoptera: Grylloidea: Phalangopsidae): biology, morphology, and a new species

Zootaxa, 2022-10, Vol.5194 (4), p.540

2022

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Technical challenges of working with extracellular vesicles

Nanoscale, 2018-01, Vol.1 (3), p.881-96

2018

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Refining details of the structural and electronic properties of the CuB site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Propene Hydroformylation Reaction Catalyzed by HRh(CO)(BISBI): A Thermodynamic and Kinetic Analysis of the Full Catalytic Cycle

Modeling the electrostatic potential of asymmetric lipopolysaccharide membranes: The MEMPOT algorithm implemented in DelPhi

A “turn-off” fluorescent sensor based on electrospun polycaprolactone nanofibers and fluorene(bisthiophene) derivative for nitroaromatic explosive detection

DFT Study of the Homogeneous Hydroformylation of Propene Promoted by a Heterobimetallic Pt–Sn Catalyst

Pyridine-derived thiosemicarbazones and their tin(IV) complexes with antifungal activity against Candida spp

Outer Membrane Remodeling: The Structural Dynamics and Electrostatics of Rough Lipopolysaccharide Chemotypes

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl₃)(PH₃)₂ model catalyst

Refining details of the structural and electronic properties of the Cu site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Refining details of the structural and electronic properties of the Cu B site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations

Impurity absorption sites and parity effects: A deviation from Simmons's model in methylene bridges with an even number of carbons and its consequences in the conductance

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives (Adv. Theory Simul. 5/2024)

Molecular Dynamics Simulations of Cetyltrimethylammonium Bromide (CTAB) Micelles and their Interactions with a Gold Surface in Aqueous Solution

Modeling the Electrostatic Potential of Asymmetric Lipopolysaccharide Membranes

Exploring Trans Effect Concept in Pt(II) Complexes through the Quantum Theory of Atoms in Molecules and Chemical Bond Overlap Model Perspectives

Insertion reaction of ethylene into the Rh–H bond: A comparative theoretical study

2-Acetylpyridine- and 2-benzoylpyridine-derived thiosemicarbazones and their antimony(III) complexes exhibit high anti-trypanosomal activity

Insertion and carbonylation reactions of styrene promoted by [HRh(CO)x- (PMe3)3−x] (x = 1, 2) compounds: A theoretical investigation

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl^sub 3^)(PH^sub 3^)^sub 2^ model catalyst

DFT study of the ligand effects on the regioselectivity of the insertion reaction of olefins in the complexes [HRh(CO)2(PR3)(L)] (R = H, F, Et, Ph, OEt, OPh, and L = propene, styrene)

Differential Yellow Fever Susceptibility in New World Nonhuman Primates, Comparison with Humans, and Implications for Surveillance

Conidiation under illumination enhances conidial tolerance of insect-pathogenic fungi to environmental stresses

Intravenous arketamine for treatment-resistant depression: open-label pilot study

On the Amazonian cricket Phalangopsis Serville, 1831 (Orthoptera: Grylloidea: Phalangopsidae): biology, morphology, and a new species

Technical challenges of working with extracellular vesicles

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