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Theoretical and Computational Chemistry

Working Paper

Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach

Goran Giudetti, Madhubani Mukherjee, Samprita Nandi, Sraddha Agrawal, Oleg Prezhdo, Aiichiro Nakano

Version 1 posted 20 November 2023

225

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Inorganic Chemistry

Working Paper

Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework

Michael Fischer

Version 2 posted 14 December 2018

879

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Materials Chemistry

Working Paper

Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics simulations

Michael Fischer

Version 1 posted 01 July 2021

271

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Theoretical and Computational Chemistry

Working Paper

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

Lorenzo Agosta, Erik G. Brandt, Alexander Lyubartsev

Version 2 posted 07 June 2019

808

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Catalysis

Working Paper

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

Ivano E. Castelli, Dusan Strmcnik, Milena Zorko, Thomas Østergaard, Pedro Farinazzo Bergamo Dias Martins, Pietro Papa Lopes, Byron K. Antonopoulos, Filippo Maglia, Nenad M. Markovic, Jan Rossmeisl

Version 1 posted 11 June 2019

789

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Evolution of Aqueous Electron with Varying Temperature

Jinggang Lan, Vladimir V. Rybkin, Alfredo Pasquarello

Version 2 posted 21 June 2022

318

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Catalysis

Working Paper

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

Julian F. Baumgärtner, Andreas Müller, Scott R. Docherty, Aleix Comas-Vives, Pierre-Adrien Payard, Christophe Copéret

Version 3 posted 29 September 2023

728

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Physical Chemistry

Working Paper

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Tian Lu, Qinxue Chen, Zeyu Liu

Version 2 posted 23 December 2019

7,361

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7

Citations

Catalysis

Working Paper

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Sihang Liu, Sudarshan Vijay, Mianle Xu, Ang Cao, Hector Prats, Georg Kastlunger, Hendrik Heenen, Nitish Govindarajan

Version 1 posted 07 April 2023

356

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Catalysis

Working Paper

Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

Lorenzo Casalino, Martin Jinek, Giulia Palermo

Version 1 posted 10 September 2019

1,402

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1

Citations

Refine Search

11 results in Ab-initio molecular dynamics in Keywords: Ab-initio molecular dynamics

Exploring the Global Reaction Coordinate for Retinal Photoisomerization: A Graph Theory-Based Machine Learning Approach

Local Environment and Dynamic Behavior of Fluoride Anions in Silicogermanate Zeolites: A Computational Study of the AST Framework

Revisiting the structure of calcined and hydrated AlPO-11 with DFT-based molecular dynamics simulations

Improved Sampling in Ab Initio-Based Free Energy Calculations of Amino Acids at Solid-Liquid Interfaces: A Tight-Binding Assessment on TiO2 Anatase (101)

The Role of Interface in Stabilizing Reaction Intermediates for Hydrogen Evolution in Aprotic Li-Ion Battery Electrolyte

Evolution of Aqueous Electron with Varying Temperature

Metadynamics Simulations Reveal Alloying-Dealloying Processes During CO2 Hydrogenation with Bimetallic PdGa Nanoparticle Catalysts

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Solvation of furfural at metal|water interfaces: Implications for aqueous phase hydrogenation reactions

Two-Metal Ion Mechanism of DNA Cleavage in CRISPR-Cas9

11 results in Keywords: Ab-initio molecular dynamics