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Theoretical and Computational Chemistry

Working Paper

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

CAIO FIRME

Version 1 posted 13 July 2020

345

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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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Energy

Working Paper

What Makes an Explosion Happen?

Chang Sun

Version 1 posted 20 December 2019

560

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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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Theoretical and Computational Chemistry

Working Paper

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

Tatsuya Joutsuka

Version 2 posted 26 May 2022

474

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Catalysis

Working Paper

Cooperative Activation of Cellulose with Natural Calcium

Gregory G. Facas, Vineet Maliekkal, Cheng Zhu, Matthew Neurock, Paul Dauenhauer

Version 1 posted 05 October 2020

508

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Physical Chemistry

Working Paper

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Paesani Lab, Xifan Wu

Version 1 posted 10 May 2018

945

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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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Materials Chemistry

Working Paper

Phononic Modulation of Spin-Lattice Relaxation in Molecular Qubit Frameworks

Aimei Zhou, Denan Li, Mingshu Tan, Yanpei Lv, Simin Pang, Xinxing Zhao, Zhifu Shi, Jun Zhang, Feng Jin, Shi Liu, Lei Sun

Version 3 posted 07 November 2024

489

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Materials Chemistry

Working Paper

Discovery of the final primitive Frank-Kasper phase of clathrate hydrates

Sanehiro Muromachi, Satoshi Takeya

Version 2 posted 27 March 2024

310

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Refine Search

35 results in Hydrogen Bond in Keywords: Hydrogen Bond

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

Charting Hydrogen Bond Anisotropy

What Makes an Explosion Happen?

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

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

Cooperative Activation of Cellulose with Natural Calcium

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

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

Phononic Modulation of Spin-Lattice Relaxation in Molecular Qubit Frameworks

Discovery of the final primitive Frank-Kasper phase of clathrate hydrates

35 results in Keywords: Hydrogen Bond