Search

Organic Chemistry

Working Paper

Mechanistic analysis of N-arylation with diaryliodonium salts

Soocheta Jha, Nicole Javaly, Souradeep Basu, Theresa McCormick, David Stuart

Version 1 posted 25 September 2024

156

Downloads

Organic Chemistry

Working Paper

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Artur Mardyukov, Federico Hernandez, Lijuan Song, Rachel Crespo-Otero, Peter Richard Schreiner

Version 1 posted 12 March 2024

198

Downloads

Polymer Science

Working Paper

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

Shu Wang, Haley Beech, Brandon Bowser, Tatiana Kouznetsova, Bradley Olsen, Michael Rubinstein, Stephen Craig

Version 1 posted 11 January 2021

450

Downloads

Organic Chemistry

Working Paper

On the Conrotatory Ring Opening of 3-Carbomethoxycyclobutene Vis-À-Vis 3-Carbomethoxy-1,2-Benzocyclobutene and the Predominant Inward Opening of 3-Dimethylaminocarbonyl-1,2-Benzocyclobutene

Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao

Version 1 posted 18 September 2018

476

Downloads

Organic Chemistry

Working Paper

On the Relative Resonance-Acceptor Abilities of CN, NO, COMe, CHO and NO2 Groups

Veejendra Yadav, Arpita Yadav

Version 1 posted 06 May 2019

405

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Automatic discovery of chemical reactions using imposed activation

Cyrille Lavigne, Gabriel dos Passos Gomes, Robert Pollice, Alan Aspuru-Guzik

Version 2 posted 17 November 2020

2,078

Downloads

3

Citations

Physical Chemistry

Working Paper

Transition State Spectroscopy of the F + NH3 Reaction

Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Hongwei Song, Hua Guo, Daniel Neumark

Version 1 posted 26 May 2022

347

Downloads

Theoretical and Computational Chemistry

Working Paper

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda

Version 1 posted 11 January 2022

471

Downloads

Theoretical and Computational Chemistry

Working Paper

Generating Transition States of Isomerization Reactions with Deep Learning

Lagnajit Pattanaik, John Ingraham, Colin Grambow, William H. Green

Version 2 posted 18 May 2020

980

Downloads

Catalysis

Working Paper

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

Daniel Ess, Nathan Morgan, Steven Maley, Doo-Hyun Kwon, Michael Webster-Gardiner, Brooke Small, Orson Sydora, Steven Bischof

Version 1 posted 13 December 2021

225

Downloads

Refine Search

15 results in transition state in Keywords: transition state

Mechanistic analysis of N-arylation with diaryliodonium salts

Experimentally Delineating the Catalytic Effect of a Single Water Molecule in the Photochemical Rearrangement of the Phenylperoxy Radical to the Oxepin-2(5H)-one-5-yl Radical

Mechanism Dictates Mechanics: A Molecular Substituent Effect in the Macroscopic Fracture of a Covalent Polymer Network

On the Conrotatory Ring Opening of 3-Carbomethoxycyclobutene Vis-À-Vis 3-Carbomethoxy-1,2-Benzocyclobutene and the Predominant Inward Opening of 3-Dimethylaminocarbonyl-1,2-Benzocyclobutene

On the Relative Resonance-Acceptor Abilities of CN, NO, COMe, CHO and NO2 Groups

Automatic discovery of chemical reactions using imposed activation

Transition State Spectroscopy of the F + NH3 Reaction

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

Generating Transition States of Isomerization Reactions with Deep Learning

Computational Assessment and Understanding of C6 Product Selectivity for Chromium Phosphinoamidine Catalyzed Ethylene Trimerization

15 results in Keywords: transition state