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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters

Journal of molecular modeling, 2020-11, Vol.26 (11), p.303-303, Article 303

2020

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Gas-Phase Preparation of Silyl Cyanide (SiH3CN) via a Radical Substitution Mechanism

Journal of the American Chemical Society, 2022-05, Vol.144 (19), p.8649-8657

2022

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New SiS destruction and formation routes via neutral-neutral reactions and their fundamental role in interstellar clouds at low- and high-metallicity values

Astronomy and astrophysics (Berlin), 2024-07, Vol.687, p.A149

2024

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The Si + SO2 collision and an extended network of neutral–neutral reactions between silicon and sulphur bearing species

Monthly notices of the Royal Astronomical Society, 2022-07, Vol.515 (1), p.369-377

2022

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Emerging contaminants removal by granular activated carbon obtained from residual Macauba biomass

Environmental science and pollution research international, 2018-09, Vol.25 (26), p.26482-26492

2018

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Thermochromism in Polydiacetylene/Poly(vinyl alcohol) Hydrogels Obtained by the Freeze–Thaw Method: A Theoretical and Experimental Study

Industrial & engineering chemistry research, 2021-09, Vol.60 (36), p.13243-13252

2021

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Editorial: Structure and dynamics of atmospheric, plasma, and astrochemical molecular processes

Frontiers in physics, 2022-11, Vol.10

2022

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Nonadiabatic reaction dynamics to silicon monosulfide (SiS): A key molecular building block to sulfur-rich interstellar grains

Science advances, 2021-06, Vol.7 (26)

2021

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Oxidative desulfurization of dibenzothiophene over highly dispersed Mo-doped graphitic carbon nitride

Chemical papers, 2022-06, Vol.76 (6), p.3401-3412

2022

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Study of the Counter Cation Effects on the Supramolecular Structure and Electronic Properties of a Dianionic Oxamate-Based {Ni II 2 } Helicate

Molecules (Basel, Switzerland), 2023-02, Vol.28 (5), p.2086

2023

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Low-temperature formation of pyridine and (iso)quinoline via neutral–neutral reactions

Nature astronomy, 2024-05, Vol.8 (7), p.856-864

2024

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Single-Atom Doped Fullerene (MN 4 -C 54 ) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-10

2024

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Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N( 4 S) and N( 2 D) by collisions with N 2

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (16), p.12893-12893

2024

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SiS formation via gas phase reactions between atomic silicon and sulphur-bearing species

Monthly notices of the Royal Astronomical Society, 2020-03, Vol.493 (1), p.299-304

2020

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Quantum and semiclassical studies of nonadiabatic electronic transitions between N( 4 S) and N( 2 D) by collisions with N 2

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (23), p.15656-15665

2023

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Interconversion mechanisms of PN and PO in the interstellar medium through simple atom–diatom collisions

Monthly notices of the Royal Astronomical Society, 2021-10, Vol.507 (2), p.1899-1903

2021

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Characterization of acetonitrile ice irradiated by X-rays employing the procoda code – I. Effective rate constants and abundances at chemical equilibrium

Monthly notices of the Royal Astronomical Society, 2022-08, Vol.515 (3), p.3760-3772

2022

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Data-driven stabilization of Ni m Pd n - m nanoalloys: a study using density functional theory and data mining approaches

Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (22), p.15877

2024

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Formation of phosphorus monoxide through the P(4S)+O2(3Σ-)→O(3P)+PO(2Π) reaction

Journal of molecular modeling, 2022, Vol.28 (9)

2022

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Theoretical study on the structure and reactions of uranium fluorides

Journal of molecular modeling, 2018-08, Vol.24 (8), p.197-6, Article 197

2018

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Dinuclear copper(II) complex with a benzimidazole derivative: Crystal structure, theoretical calculations, and cytotoxic activity

Applied organometallic chemistry, 2020-03, Vol.34 (3), p.n/a

2020

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Correction to: Destruction of phosphorus nitride through the N (4 S ) + PN (1 Σ +) → N2(1 Σ +) + P (4 S ) reaction

Monthly notices of the Royal Astronomical Society, 2024-10, Vol.534 (3), p.2621-2621

2024

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Data-driven stabilization of NiPd nanoalloys: a study using density functional theory and data mining approaches

Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (22), p.15877-1589

2024

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Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (16), p.12893-12893

2024

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Quantum and semiclassical studies of nonadiabatic electronic transitions between N(S) and N(D) by collisions with N

Physical chemistry chemical physics : PCCP, 2023-06, Vol.25 (23), p.15656-15665

2023

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Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters

Gas-Phase Preparation of Silyl Cyanide (SiH3CN) via a Radical Substitution Mechanism

New SiS destruction and formation routes via neutral-neutral reactions and their fundamental role in interstellar clouds at low- and high-metallicity values

The Si + SO2 collision and an extended network of neutral–neutral reactions between silicon and sulphur bearing species

Emerging contaminants removal by granular activated carbon obtained from residual Macauba biomass

Thermochromism in Polydiacetylene/Poly(vinyl alcohol) Hydrogels Obtained by the Freeze–Thaw Method: A Theoretical and Experimental Study

Editorial: Structure and dynamics of atmospheric, plasma, and astrochemical molecular processes

Nonadiabatic reaction dynamics to silicon monosulfide (SiS): A key molecular building block to sulfur-rich interstellar grains

Oxidative desulfurization of dibenzothiophene over highly dispersed Mo-doped graphitic carbon nitride

Study of the Counter Cation Effects on the Supramolecular Structure and Electronic Properties of a Dianionic Oxamate-Based {Ni II 2 } Helicate

Low-temperature formation of pyridine and (iso)quinoline via neutral–neutral reactions

Single-Atom Doped Fullerene (MN 4 -C 54 ) as Bifunctional Catalysts for the Oxygen Reduction and Oxygen Evolution Reactions

Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N( 4 S) and N( 2 D) by collisions with N 2

SiS formation via gas phase reactions between atomic silicon and sulphur-bearing species

Quantum and semiclassical studies of nonadiabatic electronic transitions between N( 4 S) and N( 2 D) by collisions with N 2

Interconversion mechanisms of PN and PO in the interstellar medium through simple atom–diatom collisions

Characterization of acetonitrile ice irradiated by X-rays employing the procoda code – I. Effective rate constants and abundances at chemical equilibrium

Data-driven stabilization of Ni m Pd n - m nanoalloys: a study using density functional theory and data mining approaches

Formation of phosphorus monoxide through the P(4S)+O2(3Σ-)→O(3P)+PO(2Π) reaction

Theoretical study on the structure and reactions of uranium fluorides

Dinuclear copper(II) complex with a benzimidazole derivative: Crystal structure, theoretical calculations, and cytotoxic activity

Correction to: Destruction of phosphorus nitride through the N (4 S ) + PN (1 Σ +) → N2(1 Σ +) + P (4 S ) reaction

Data-driven stabilization of NiPd nanoalloys: a study using density functional theory and data mining approaches

Correction: Quantum and semiclassical studies of nonadiabatic electronic transitions between N(4S) and N(2D) by collisions with N2

Quantum and semiclassical studies of nonadiabatic electronic transitions between N(S) and N(D) by collisions with N

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