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Theoretical and Computational Chemistry

Working Paper

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies

ANUPAMA SHARMA, Vishal Kumar, Sudip Chakraborty

Version 1 posted 03 November 2023

148

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Theoretical and Computational Chemistry

Working Paper

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases

Irén Simkó, Peter M. Felker, Zlatko Bačić

Version 1 posted 08 March 2024

111

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Organic Chemistry

Working Paper

A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion

Arup Tarai, Jyoti Prakash Mallick, Pranjali Singh, Jeanet Conradie, Sanjib Kar, Abhik Ghosh

Version 1 posted 19 May 2023

236

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Biological and Medicinal Chemistry

Working Paper

HSADab: A Comprehensive Database for Human Serum Albumin

Lei Zheng, Zhaoyi Zeng, Yao Zhao, Xiao Liu, Zhe Huai, Xudong Zhang, Zhaoxi Sun, John Z.H. Zhang

Version 1 posted 20 May 2024

174

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1

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Theoretical and Computational Chemistry

Working Paper

Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum

Peter M. Felker, Irén Simkó, Zlatko Bačić

Version 1 posted 30 July 2024

67

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Organic Chemistry

Working Paper

Chasing nature’s anion binders

Junhong Li, Vivian G. Shang, Jack K. Clegg, Xin Wu

Version 2 posted 09 October 2024

592

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 06 May 2019

526

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Energy

Working Paper

What Makes an Explosion Happen?

Chang Sun

Version 1 posted 20 December 2019

560

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Catalysis

Working Paper

Tuning the Water Reduction Through Controlled Nanoconfinement Within an Organic Liquid Matrix

Nicolas Dubouis, Alessandra Serva, Roxanne Berthin, Guillaume Jeanmairet, Benjamin Porcheron, Elodie Salager, Mathieu Salanne, Alexis Grimaud

Version 2 posted 01 June 2020

1,365

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Physical Chemistry

Working Paper

Charting Hydrogen Bond Anisotropy

Diogo Santos-Martins, Stefano Forli

Version 1 posted 15 July 2019

1,654

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Refine Search

35 results in Hydrogen bond in Keywords: Hydrogen bond

Micro-Solvation of Propofol in Propylene Glycol-Water Binary Mixtures: Molecular Dynamics Simulation Studies

HCl trimer: HCl-stretch excited intramolecular and intermolecular vibrational states from 12D fully coupled quantum calculations employing contracted intra- and intermolecular bases

A New Low-Barrier Hydrogen Bond System: Free-Base Corrole Anion

HSADab: A Comprehensive Database for Human Serum Albumin

Intermolecular Bending States and Tunneling Splittings of Water Trimer from Rigorous 9D Quantum Calculations: I. Methodology, Energy Levels, and Low-Frequency Spectrum

Chasing nature’s anion binders

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

What Makes an Explosion Happen?

Tuning the Water Reduction Through Controlled Nanoconfinement Within an Organic Liquid Matrix

Charting Hydrogen Bond Anisotropy

35 results in Keywords: Hydrogen bond