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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

702

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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

607

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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

760

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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

934

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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

509

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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

326

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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

131

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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

54

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1

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Theoretical and Computational Chemistry

Working Paper

Nuclear quantum effects in hydroxide hydrate along the H-bond bifurcation pathway

Mrinal Arandhara, Sai G. Ramesh

Version 1 posted 26 October 2023

79

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Theoretical and Computational Chemistry

Working Paper

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

Péter Fehér, Ádám Madarász, András Stirling

Version 2 posted 17 August 2021

389

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18 results in Nuclear quantum effects in Keywords: Nuclear quantum effects

Two Faces of the Two Phase Thermodynamic Model

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

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

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

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

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

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

Nuclear Quantum Effects in Gas-Phase Ethylene Glycol

Nuclear quantum effects in hydroxide hydrate along the H-bond bifurcation pathway

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

18 results in Keywords: Nuclear quantum effects