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Theoretical and Computational Chemistry

Working Paper

Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

Anwesa Karmakar

Version 1 posted 13 September 2019

636

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Inorganic Chemistry

Working Paper

Divergent Adsorption-Dependent Luminescence of Amino- Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors

Arturo Gamonal, Chen Sun, A. Lorenzo Mariano, Estefania Fernandez-Bartolome, Elena SanVicente, Bess Vlaisavljevich, Javier Castells-Gil, Carlos Martí-Gastaldo, Roberta Poloni, Reinhold Wannemacher, Juan Cabanillas-Gonzalez, José Sanchez Costa

Version 2 posted 06 February 2020

740

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Physical Chemistry

Working Paper

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

Christopher Symonds, Dmitry Makhov, Neil C. Cole-Filipiak, James Green, Vasilios G. Stavros, Dmitry Shalashilin

Version 2 posted 10 January 2019

818

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Earth, Space, and Environmental Chemistry

Working Paper

The zwitterion isomer of orthosilicic acid and its role in neutral pH dimerization from density functional theory.

Mihali Felipe

Version 2 posted 28 July 2021

303

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Analytical Chemistry

Working Paper

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey

Version 1 posted 18 January 2021

639

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Theoretical and Computational Chemistry

Working Paper

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

Version 2 posted 05 July 2021

399

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Physical Chemistry

Working Paper

Thermal Degradation Energy Landscapes of Fluorofentanyls: Probing the Mechanisms and Energetics of Bond Breaking

Bharat Poudel, Joshua J. Whiting, Juan M. Vanegas, Susan B. Rempe

Version 1 posted 15 April 2025

16

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Inorganic Chemistry

Working Paper

How does bending the uranyl unit influence its spectroscopy and luminescence

Hanna Oher, André Severo Pereira Gomes, Richard E. Wilson, David D. Schnaars, Valérie Vallet

Version 2 posted 02 May 2023

420

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Chenghan Li, Gregory A. Voth

Version 2 posted 04 January 2022

746

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Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

991

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24 results in Ab Initio in Keywords: Ab Initio

Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

Divergent Adsorption-Dependent Luminescence of Amino- Functionalized Lanthanide Metal-Organic Frameworks for Highly Sensitive NO2 Sensors

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

The zwitterion isomer of orthosilicic acid and its role in neutral pH dimerization from density functional theory.

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Thermal Degradation Energy Landscapes of Fluorofentanyls: Probing the Mechanisms and Energetics of Bond Breaking

How does bending the uranyl unit influence its spectroscopy and luminescence

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

24 results in Keywords: Ab Initio