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Theoretical and Computational Chemistry

Working Paper

A Method for Accurately Predicting Solvation Structure

Timothy Duignan, Gregory K. Schenter, Christopher J. Mundy, Xiu Song Zhao

Version 2 posted 11 June 2020

850

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Theoretical and Computational Chemistry

Working Paper

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version 1 posted 31 December 2019

505

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Catalysis

Working Paper

Glycosidic C-O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission

Paul Dauenhauer, Vineet Maliekkal, Matthew Neurock

Version 1 posted 14 May 2020

503

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1

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Physical Chemistry

Working Paper

Solvated Proton and the Origin of the High Onset Overpotential in the Oxygen Reduction Reaction on Pt(111)

Yuke Li, Zhi-Feng Liu

Version 1 posted 02 July 2020

340

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Physical Chemistry

Working Paper

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

Kacper Druzbicki, Rasmus Laven, Jeff Armstrong, Lorenzo Malavasi, Felix Fernandez-Alonso, Maths Karlsson

Version 1 posted 26 February 2021

938

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Organic Chemistry

Working Paper

The Mechanistic Basis for the Oxoammonium Salt Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations: Oxoammonium Cation Acts as a Masked Carbocation, and the Previously Believed Addition Mechanism is Ruled Out

Yumiao Ma

Version 2 posted 11 May 2023

474

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Theoretical and Computational Chemistry

Working Paper

Active Machine Learning for Chemical Dynamics Simulations. I. Estimating the Energy Gradient

Kazuumi Fujioka, Rui Sun

Version 2 posted 09 April 2021

678

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Physical Chemistry

Working Paper

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Lee-Ping Wang, Chenchen Song

Version 2 posted 18 July 2019

796

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Theoretical and Computational Chemistry

Working Paper

Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry

Duo Song, Eric Bylaska, Maria Sushko, Kevin Rosso

Version 1 posted 25 September 2023

258

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Theoretical and Computational Chemistry

Working Paper

Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions

Ronit Sarangi, Kaushik Nanda, Anna I. Krylov

Version 3 posted 19 October 2022

474

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16 results in AIMD in Keywords: AIMD

A Method for Accurately Predicting Solvation Structure

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Glycosidic C-O Bond Activation in Cellulose Pyrolysis: Alpha Versus Beta and Condensed Phase Hydroxyl-Catalytic Scission

Solvated Proton and the Origin of the High Onset Overpotential in the Oxygen Reduction Reaction on Pt(111)

Cation Dynamics and Structural Stabilization in Formamidinium Lead Iodide Perovskites

The Mechanistic Basis for the Oxoammonium Salt Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations: Oxoammonium Cation Acts as a Masked Carbocation, and the Previously Believed Addition Mechanism is Ruled Out

Active Machine Learning for Chemical Dynamics Simulations. I. Estimating the Energy Gradient

Car-Parrinello Monitor for More Robust Born-Oppenheimer Molecular Dynamics

Development and Application of Hybrid AIMD/cDFT Simulations for Atomic-to-Mesoscale Chemistry

Charge-transfer-to-solvent states provide a sensitive spectroscopic probe of the local solvent structure around anions

16 results in Keywords: AIMD