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Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Andrew Thiel, Matthew Speranza, Sanika Jadhav, Lewis Stevens, Daniel Unruh, Pengyu Ren, Jay Ponder, Jana Shen, Michael Schnieders

Version 1 posted 18 October 2023

299

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Physical Chemistry

Working Paper

Unexpected Two-Stage Swelling of Weak Polyelectrolyte Brushes with Divalent Counterions

David Beyer, Christian Holm

Version 2 posted 22 July 2024

217

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Polymer Science

Working Paper

How Charge Regulation Affects pH-Responsive Ampholyte Uptake in Weak Polyelectrolyte Brushes

Keerthi Radhakrishnan, David Beyer, Christian Holm

Version 2 posted 08 November 2024

322

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Materials Science

Working Paper

Tuning the Photoluminescence of DNA-Wrapped Carbon Nanotubes by pH

Niyousha Mohammadshafie

Version 1 posted 01 July 2019

502

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Physical Chemistry

Working Paper

Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning

Jonas Landsgesell, Oleg Rud, Pascal Hebbeker, Raju Lunkad, Peter Košovan, Christian Holm

Version 4 posted 19 March 2020

1,586

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Materials Chemistry

Working Paper

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

Benjamin Rehl, Emily Ma, Shyam Parshotam, Emma L. DeWalt-Kerian, Tianli Liu, Franz M. Geiger, Julianne M. Gibbs

Version 4 posted 18 July 2022

1,601

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Catalysis

Working Paper

Probing the Mechanism of Hydrolytic Degradation of Nerve Agent Simulant with Zirconium-based Metal-Organic Frameworks

Yijun Liao, Thomas Sheridan, Jian Liu, Zhiyong Lu, KaiKai Ma, Omar Farha, Joseph Hupp

Version 1 posted 17 February 2023

772

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Biological and Medicinal Chemistry

Working Paper

Development of a chemogenetic approach to manipulate intracellular pH

Asal Ghaffari Zaki, Seyed Mohammad Miri, Tuba Akgül Çağlar, Esra Nur Yiğit, Mehmet Şerif Aydın, Gürkan Öztürk, Emrah Eroglu

Version 1 posted 10 February 2023

178

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Physical Chemistry

Working Paper

Understanding pH within a nanoscopic water pool

Sirui Li, Soonho Kwon, William Goddard, Frances Houle

Version 1 posted 27 September 2022

222

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Biological and Medicinal Chemistry

Working Paper

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

Esteban Bertsch Aguilar, Sebastián Suñer Sánchez, Silvana Pinheiro, William J. Zamora Ramírez

Version 3 posted 17 July 2023

551

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30 results in pH in Keywords: pH

Constant-pH Simulations with the Polarizable Atomic Multipole AMOEBA Force Field

Unexpected Two-Stage Swelling of Weak Polyelectrolyte Brushes with Divalent Counterions

How Charge Regulation Affects pH-Responsive Ampholyte Uptake in Weak Polyelectrolyte Brushes

Tuning the Photoluminescence of DNA-Wrapped Carbon Nanotubes by pH

Grand-reaction method for simulations of ionization equilibria coupled to ion partitioning

Water Structure in the Electrical Double Layer and the Contributions to the Total Interfacial Potential at Different Surface Charge Densities

Probing the Mechanism of Hydrolytic Degradation of Nerve Agent Simulant with Zirconium-based Metal-Organic Frameworks

Development of a chemogenetic approach to manipulate intracellular pH

Understanding pH within a nanoscopic water pool

Critical Assessment of pH-Dependent Lipophilic Profiles of Small Molecules for Drug Design: Which One Should We Use and In Which Cases?

30 results in Keywords: pH