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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

132

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1

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Theoretical and Computational Chemistry

Working Paper

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Hanwen Zhang, Veronika Juraskova, Fernanda Duarte

Version 2 posted 08 July 2024

1,521

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1

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Theoretical and Computational Chemistry

Working Paper

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Matheus Maximo-Canadas, Lucas Modesto-Costa, Itamar Borges Jr.

Version 2 posted 01 July 2024

277

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Organic Chemistry

Working Paper

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Veejendra Yadav

Version 1 posted 16 March 2021

258

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Catalysis

Working Paper

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Alex Chew, Shengli Jiang, Weiqi Zhang, Victor Zavala, Reid Van Lehn

Version 2 posted 04 May 2020

796

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

334

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Catalysis

Working Paper

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

Sofiene Achour, Zied Hosni, Sarra Darghouth, Christopher Syme

Version 1 posted 19 August 2019

742

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Organic Chemistry

Working Paper

Hydroxylamine as a Superior Organocatalyst for Morita-Baylis-Hillman Reaction

Veejendra Yadav

Version 1 posted 26 May 2021

346

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1

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Analytical Chemistry

Working Paper

Structure, anion, and solvent effects on cation response in ESI-MS

Isaac Omari, Parmissa Randhawa, Jaiya Randhawa, Jenny Yu, J Scott McIndoe

Version 1 posted 15 February 2019

813

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Catalysis

Working Paper

Solvent effects on the chemo- and site-selectivity of transition metal-catalyzed heterogeneous nitrene transfer reactions: Alternatives to chlorinated solvents.

Robert Ward, Yun Hu, Noah Tu, Jennifer Schomaker

Version 1 posted 09 March 2023

355

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20 results in Solvent effects in Keywords: Solvent effects

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

Modeling Chemical Processes in Explicit Solvents with Machine Learning Potentials

Ab initio electronic absorption spectra of para-nitroaniline in different solvents: intramolecular charge transfer effects

Proton Transfer and Kinetic Isotope Effect in Morita-Baylis-Hillman Reaction Under Solvent Effects. a Detailed Computational Study

Fast Predictions of Liquid-Phase Acid-Catalyzed Reaction Rates Using Molecular Dynamics Simulations and Convolutional Neural Networks

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

Hydroxylamine as a Superior Organocatalyst for Morita-Baylis-Hillman Reaction

Structure, anion, and solvent effects on cation response in ESI-MS

Solvent effects on the chemo- and site-selectivity of transition metal-catalyzed heterogeneous nitrene transfer reactions: Alternatives to chlorinated solvents.

20 results in Keywords: Solvent effects