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Physical Chemistry

Working Paper

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

Vasily Artemov, Alexander Ryzhov, Henni Ouerdane, Keith Stevenson

Version 1 posted 02 August 2021

474

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1

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Physical Chemistry

Working Paper

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

Version 1 posted 21 September 2022

190

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Physical Chemistry

Working Paper

Effect of Solvent on the Interaction of Lignin with Zeolite Nanosheet in the Condensed

Md Masrul Huda, Neeraj Rai

Version 1 posted 18 May 2023

55

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Physical Chemistry

Working Paper

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

Jiahui Yu, Chengwei Zhang, Yingying Cheng, Yun-Fang Yang, Yuan-Bin She, Fengfan Liu, Weike Su, An Su

Version 3 posted 06 October 2022

722

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Physical Chemistry

Working Paper

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Victor Naden Robinson, Raja Ghosh, Colin K. Egan, Marc Riera, Christopher Knight, Francesco Paesani, Ali Hassanali

Version 2 posted 14 March 2022

329

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Physical Chemistry

Working Paper

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

Johannes Hunold, Jana Eisermann, Martin Brehm, Dariush Hinderberger

Version 1 posted 22 May 2020

535

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Physical Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding

Zhaoxi Sun, Zhe Huai, Qiaole He, Zhirong Liu

Version 1 posted 20 July 2021

498

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Theoretical and Computational Chemistry

Working Paper

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Habiburrahman Zulfikri, Mátyas Pápai, Asmus Ougaard Dohn

Version 1 posted 21 February 2022

153

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Physical Chemistry

Working Paper

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Basmah H. Allehyani, Walid I. Hassan, Saadullah Aziz, Rifaat H. Hilal, Oliver Kühn, Sergey I. Bokarev

Version 2 posted 21 January 2020

756

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Physical Chemistry

Working Paper

Solubility of Polar and Non-Polar Aromatic Molecules in Subcritical Water: The Role of the Dielectric Constant

Nuno Galamba, Alexandre Paiva, Susana Barreiros, Pedro Simões

Version 1 posted 26 July 2019

686

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47 results in Solvation in Keywords: Solvation

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Effect of Solvent on the Interaction of Lignin with Zeolite Nanosheet in the Condensed

SolvBERT for solvation free energy and solubility prediction: a demonstration of an NLP model for predicting the properties of molecular complexes

The Behavior of Methane-Water Mixtures Under Elevated Pressures Using Many-Body Potentials

Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water

A General Picture of Cucurbit[8]uril Host-Guest Binding

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Solvation and Speciation of Cobalt(II). A Theoretical X-Ray Absorption and RIXS Study

Solubility of Polar and Non-Polar Aromatic Molecules in Subcritical Water: The Role of the Dielectric Constant

47 results in Keywords: Solvation