Articles by Irina Paci

Nanoscience, Nanostructured Materials

Employable Electrocatalysts: a DFT Investigation of NORR using Porphyrin-Based Transition Metal SACs

2 December 2025 by Kyla Younger and Irina Paci at

Coordination Number Dependence of Cysteine Binding to Nanostructured Gold

18 April 2025 by Aishat Idris and others at

Nanoscience, Nanostructured Materials

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

17 April 2025 by Clayton Smith and others at

Materials Science, Nanoscience

Polymorphism in Cysteine Adsorption on Au Surfaces: Zwitterions versus Uncharged Molecules

24 March 2025 by Clayton Smith and others at

Materials Science, Aggregates and Assemblies

Coordination Number Dependence of Cysteine Binding to Nanostructured Gold

6 February 2025 by Aishat Idris and others at

Nanoscience, Nanostructured Materials

Interrogating Explicit Solvent Effects on the Mechanism and Site-Selectivity of Aryl Halide Oxidative Addition to L2Pd(0)

13 June 2024 by Jingru Lu and others at

Physical Chemistry, Organic Chemistry

Quantitative Reactivity Models for Oxidative Addition to L2Pd(0): Additional Substrate Classes, Solvents, and Mechanistic Insights

13 June 2024 by Jingru Lu and others at

Mechanisms and Site Selectivity of (Het)Ar–X Oxidative Addition to Pd(0) Are Controlled by Frontier Molecular Orbital Symmetry

28 May 2024 by Jingru Lu and others at

Organic Chemistry, Catalysis

Key role of density functional approximation in predicting M-N-C catalyst activities for oxygen reduction

16 May 2024 by Brett Henderson and others at

Importance of density functional approximation for the prediction of metalloporphyrin catalyst activities for oxygen reduction

16 May 2024 by Brett Henderson and others at

Mechanisms and Site Selectivity of (Het)Ar–X Oxidative Addition to Pd(0) Are Controlled by Frontier Molecular Orbital Symmetry

1 April 2024 by Jingru Lu and others at

Organic Chemistry, Catalysis

Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach

16 October 2023 by Sofia Donnecke and others at

Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach

13 October 2023 by Sofia Donnecke and others at

Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach

12 October 2023 by Sofia Donnecke and others at

Mechanistic study of the atomic layer deposition of cobalt: A combined mass spectrometric and computational approach

26 June 2023 by Sofia Donnecke and others at

Role of adatom defects in the adsorption of polyaromatic hydrocarbons on metallic substrates

22 May 2023 by Dushanthi Dissanayake and others at

Computational Chemistry and Modeling, Nanostructured Materials

Dielectric metal/metal oxide nanocomposites: modeling response properties at multiple scales

22 May 2023 by Brett Henderson and others at

Computational Chemistry and Modeling, Nanostructured Materials

A generally applicable quantitative reactivity model for nucleophilic aromatic substitution built from simple descriptors

19 July 2022 by Jingru Lu and others at

Organic Chemistry, Physical Organic Chemistry

Coupling Perovskite Quantum Dot Pairs in Solution using Nanoplasmonic Assembly

30 June 2022 by Hao Zhang and others

Mesoscale and Nanoscale Physics, Optics

Tuning the Dielectric Response in a Nanocomposite Material through Nanoparticle Morphology

20 September 2021 by Archita Adluri and others at

Materials Science, Computational Chemistry and Modeling

A reactivity map for oxidative addition enables quantitative predictions for multiple catalytic reaction classes

26 August 2021 by Jingru Lu and others at

Catalysis, Computational Chemistry and Modeling

Trichloro(Dinitrogen)platinate(II)

27 May 2020 by Gilian Thomas and others at

Gas-Phase Oxidation of Reactive Organometallic Ions

Ligands, Bonding

28 February 2020 by Anuj Joshi and others at

Kinetics and Mechanism, Organometallic Compounds

Orbital Shaped Standing Waves Using Chladni Plates

13 November 2019 by Eric Janusson and others at

Pan-Specific and Partially Selective Dye-Labeled Peptidic Inhibitors of the Polycomb Paralog Proteins

Chemical Education

15 July 2019 by Natalia Milosevich and others at

Bioorganic Chemistry, Biochemistry

Accelerated Molecular Dynamics for Structural Prediction in Protein/Peptide Binding: The SLICE Method

20 June 2019 by James Mcfarlane and others at