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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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Physical Chemistry

Working Paper

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

Marc Riera, Justin J. Talbot, Ryan P. Steele, Paesani Lab

Version 1 posted 12 May 2020

337

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Theoretical and Computational Chemistry

Working Paper

Two Faces of the Two Phase Thermodynamic Model

Ádám Madarász, Andrea Hamza, Dávid Ferenc, Imre Bakó

Version 3 posted 22 September 2021

755

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Physical Chemistry

Working Paper

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Marc Riera, Sandra E. Brown, Paesani Lab

Version 1 posted 07 May 2018

784

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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

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

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Mrinal Arandhara, Sai Ramesh

Version 1 posted 02 January 2024

103

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1

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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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Physical Chemistry

Working Paper

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

Richa Rashmi, Francesco Paesani

Version 1 posted 22 October 2024

253

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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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23 results in nuclear quantum effects in Keywords: nuclear quantum effects

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulations

Infrared Signatures of Isomer Selectivity and Symmetry Breaking in the Cs+(H2O)3 Complex Using Many-Body Potential Energy Functions

Two Faces of the Two Phase Thermodynamic Model

Isomeric Equilibria, Nuclear Quantum Effects, and Vibrational Spectra of M+(H2O)n=1−3 Clusters, with M = Li, Na, K, Rb, and Cs, Through Many-Body Representations

Elucidating Heavy Atom Tunneling Kinetics

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

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

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

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

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

23 results in Keywords: nuclear quantum effects