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Materials Science

Working Paper

Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

Mohammad R. Momeni, Zeyu Zhang, Farnaz A. Shakib

Version 1 posted 10 September 2020

460

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Materials Science

Working Paper

Stability of Zeolitic-imidazolate Frameworks in Humid Environments: Disentangling the Roles of Confined vs. Surface Water

Mohammad R. Momeni, Farnaz A. Shakib

Version 1 posted 14 September 2020

349

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Chemical Engineering and Industrial Chemistry

Working Paper

Developing an Amorphous Kerogen Molecular Model Based on Gas Adsorption Isotherms

Hyeonseok Lee, kouqi liu, Farnaz A. Shakib, Bailey Bubach, Mehdi Ostadhassan

Version 3 posted 06 March 2020

1,476

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Materials Chemistry

Working Paper

Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks

Mohammad R. Momeni, Dil K. Limbu, Sara Abdelhamid, Shaina Pearson, Farnaz A. Shakib

Version 1 posted 07 December 2021

221

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Physical Chemistry

Working Paper

Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

Farnaz A. Shakib, Pengfei Huo

Version 1 posted 04 January 2019

693

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Physical Chemistry

Working Paper

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version 1 posted 12 October 2018

767

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Theoretical and Computational Chemistry

Working Paper

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

Dil K. Limbu, Farnaz A. Shakib

Version 1 posted 17 November 2023

132

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Prediction of Thermodynamic Stability and Electronic Properties of 2D Layered Conductive Metal-Organic Frameworks

Zeyu Zhang, Yuliang Shi, Farnaz A. Shakib

Version 1 posted 02 April 2024

114

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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

224

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9 results in Farnaz A. Shakib in Authors: Farnaz A. Shakib

Flexible and Responsive Nature of 2D Layered Conductive Metal-Organic Frameworks Determine Their Catalytic Activity in Oxidative Dehydrogenation of Propane

Stability of Zeolitic-imidazolate Frameworks in Humid Environments: Disentangling the Roles of Confined vs. Surface Water

Developing an Amorphous Kerogen Molecular Model Based on Gas Adsorption Isotherms

Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks

Quasi Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic quantum dynamic simulations in condensed phases

Machine Learning Prediction of Thermodynamic Stability and Electronic Properties of 2D Layered Conductive Metal-Organic Frameworks

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

9 results in Authors: Farnaz A. Shakib