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Theoretical and Computational Chemistry

Working Paper

Elucidating Heavy Atom Tunneling Kinetics

Federica Angiolari, Giacomo Mandelli, Simon Huppert, Chiara Aieta, Riccardo Spezia

Version 1 posted 04 March 2024

173

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Theoretical and Computational Chemistry

Working Paper

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

Nathan London, Dil K. Limbu, Mohammad R. Momeni, Farnaz A. Shakib

Version 1 posted 24 January 2024

530

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Theoretical and Computational Chemistry

Working Paper

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Yuzhuo Yang, Yuzhe Zhang, Yang Yang, Xi Xu

Version 1 posted 14 October 2024

48

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Theoretical and Computational Chemistry

Working Paper

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

Luis Vasquez, Agnieszka Dybala-Defratyka

Version 2 posted 05 August 2020

529

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Theoretical and Computational Chemistry

Working Paper

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Riccardo Spezia, Hichem Dammak

Version 2 posted 04 September 2019

774

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Theoretical and Computational Chemistry

Review

Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid

Unmesh Mondal, Ivan Girotto, Ali Hassanali, Prasenjit Ghosh

Version 1 posted 08 May 2023

161

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Theoretical and Computational Chemistry

Working Paper

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

Federica Angiolari, Simon Huppert, Fabio Pietrucci, Riccardo Spezia

Version 2 posted 24 May 2023

780

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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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Physical Chemistry

Working Paper

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Debbie Zhuang, Marc Riera, Gregory K. Schenter, John Fulton, Paesani Lab

Version 1 posted 26 December 2018

627

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Theoretical and Computational Chemistry

Working Paper

Ionization of Water as an Eﬀect of Quantum Delocalization at Aqueous Electrode Interfaces

Jinggang Lan, Vladimir V. Rybkin, Marcella Iannuzzi

Version 1 posted 24 January 2020

681

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Refine Search

23 results in Nuclear quantum effects in Keywords: Nuclear quantum effects

Elucidating Heavy Atom Tunneling Kinetics

DL_POLY Quantum v2.0: A modular general-purpose software for advanced path integral simulations

Assessment of Electron-Proton Correlation Functionals for Vibrational Spectra of Shared-Proton Systems by Constrained Nuclear-Electronic Orbital Density Functional Theory

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Effect of Quantum Delocalization on Temperature Dependent Double Proton Transfer in Molecular Crystals of Terephthalic Acid

Environmental and Nuclear Quantum Effects on Double Proton Transfer in Guanine-Cytosine Base Pair

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

Many-Body Effects Determine the Local Hydration Structure of Cs+ in Solution

Ionization of Water as an Eﬀect of Quantum Delocalization at Aqueous Electrode Interfaces

23 results in Keywords: Nuclear quantum effects