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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

288

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

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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

306

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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

236

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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

761

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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

735

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Theoretical and Computational Chemistry

Working Paper

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Mackenzie Taylor, Haibo Yu, Junming Ho

Version 1 posted 16 August 2022

526

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Catalysis

Working Paper

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Croix Laconsay, Anna Pla-Quintana, Dean Tantillo

Version 2 posted 16 November 2021

673

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Theoretical and Computational Chemistry

Working Paper

Modelling the Hydrolysis of Iron-Sulfur Clusters

Murilo H. Teixeira, Felipe Curtolo, Sofia R. G. Camilo, Martin J. Field, Peng Zheng, Hongbin Li, Guilherme M. Arantes

Version 1 posted 09 October 2019

488

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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

702

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18 results in Solvent effects in Keywords: Solvent effects

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

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

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

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

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

Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Modelling the Hydrolysis of Iron-Sulfur Clusters

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

18 results in Keywords: Solvent effects