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5 results in Keywords: density functional

Theoretical and Computational Chemistry

Assessing Conformer Energies using Electronic Structure and Machine Learning Methods

Dakota Folmsbee, Geoffrey Hutchison

Version 2 posted 18 May 2020

1,232

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1

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Theoretical and Computational Chemistry

A Reinvestigation of the Deceptively Simple Reaction of Toluene with ●OH, and the Fate of the Benzyl Radical. I. a Combined Thermodynamic and Kinetic Study on the Competition Between ●OH Addition and Hydrogen Abstraction Reactions.

Zoi Salta, Agnie M. Kosmas, Marc E. Segovia, Martina Kieninger, Oscar Ventura, Vincenzo Barone

Version 1 posted 17 June 2019

630

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Theoretical and Computational Chemistry

A Hybrid Meta On-Top Functional for Multiconfiguration Pair-Density Functional Theory

Jie J. Bao, Dayou Zhang, Shaoting Zhang, Laura Gagliardi, Donald Truhlar

Version 2 posted 10 October 2024

195

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Inorganic Chemistry

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

Xiaowei Xie, Evan Spotte-Smith, Hetal Patel, Samuel Blau, Kristin Persson

Version 1 posted 04 June 2021

369

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Theoretical and Computational Chemistry

Molecular Origin of Positive and Negative Electromechanical Response in Hydrogen-Bonded Systems

Keith Werling, Daniel Lambrecht, Geoffrey Hutchison

Version 1 posted 10 October 2019

551

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