Search

Inorganic Chemistry

Working Paper

Trichloro(Dinitrogen)platinate(II)

Gilian T. Thomas, Sofia Donnecke, Irina Paci, J Scott McIndoe

Version 1 posted 27 May 2020

571

Downloads

Theoretical and Computational Chemistry

Working Paper

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

James McFarlane, Katherine Krause, Irina Paci

Version 1 posted 20 June 2019

711

Downloads

1

Citations

Organic Chemistry

Working Paper

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

Jingru Lu, Irina Paci, David Leitch

Version 1 posted 19 July 2022

986

Downloads

Theoretical and Computational Chemistry

Working Paper

Tuning the Dielectric Response in a Nanocomposite Material through Nanoparticle Morphology

Archita Adluri, Brett Henderson, Irina Paci

Version 1 posted 20 September 2021

220

Downloads

Catalysis

Working Paper

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

Brett Henderson, Sofia Donnecke, Scott N. Genin, Ilya G. Ryabinkin, Irina Paci

Version 2 posted 16 May 2024

262

Downloads

Organometallic Chemistry

Working Paper

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

Sofia Donnecke, Mathias Paul, Serena Chan, Veronica Tse, Jigyasa Sachdeva, Peter J. H. Williams, Allen G. Oliver, Irina Paci, J. Scott McIndoe

Version 4 posted 16 October 2023

945

Downloads

Chemical Education

Working Paper

Orbital Shaped Standing Waves Using Chladni Plates

Eric Janusson, Johanne Penafiel, Andrew Macdonald, Shaun MacLean, Irina Paci, J Scott McIndoe

Version 1 posted 13 November 2019

920

Downloads

Catalysis

Working Paper

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

Jingru Lu, Nathan Schley, Irina Paci, David Leitch

Version 2 posted 28 May 2024

722

Downloads

1

Citations

Organometallic Chemistry

Working Paper

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

Jingru Lu, Holly Celuszak, Irina Paci, David Leitch

Version 1 posted 13 June 2024

188

Downloads

1

Citations

Organic Chemistry

Working Paper

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

Jingru Lu, Holly Celuszak, Irina Paci, David Leitch

Version 1 posted 13 June 2024

205

Downloads

1

Citations

Refine Search

17 results in Irina Paci in Authors: Irina Paci

Trichloro(Dinitrogen)platinate(II)

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

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

Tuning the Dielectric Response in a Nanocomposite Material through Nanoparticle Morphology

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

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

Orbital Shaped Standing Waves Using Chladni Plates

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

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

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

17 results in Authors: Irina Paci