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Theoretical and Computational Chemistry

Working Paper

Graphically revealing weak interactions in dynamic environments using amIGM method

Tian Lu

Version 1 posted 17 February 2025

142

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Theoretical and Computational Chemistry

Working Paper

Decoding Hairpin Structure Stability in Lin28-mediated Repression

Qiang Zhu, Limu Hu, Chang Cui, Min Zang, Hao Dong, Jing Ma

Version 1 posted 05 February 2025

77

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Theoretical and Computational Chemistry

Working Paper

Efficient Automated Workflow for Radical Reaction Networks in Environmental Disinfectants: A Peroxyacetic Acid Case Study with Machine Learning Interatomic Potentials

Fulin Shao, Weiying Li

Version 1 posted 06 February 2025

76

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Materials Chemistry

Working Paper

Stay Together or Split Up? Investigating Selective Adsorption of Carbon Dioxide and Acetylene in Anion-Pillared Microporous MOFs

Tahereh Azizivahed, Anupom Roy, Lucier Bryan, Chen-Xi Liang, Shoushun Chen, Mikko Karttunen, Yining Huang

Version 1 posted 25 March 2025

57

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Theoretical and Computational Chemistry

Working Paper

Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning

Zhikun Zhang, GiovanniMaria Piccini

Version 2 posted 20 March 2025

202

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Physical Chemistry

Working Paper

Accelerated Chlorination at the Surface of Organic Aerosol

Liron Cohen, Amro Dodin, Kevin Wilson, David Limmer

Version 1 posted 20 March 2025

80

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Theoretical and Computational Chemistry

Working Paper

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

Xuanyu Zhu, Francesco Paesani

Version 1 posted 17 March 2025

159

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Materials Science

Working Paper

Image Distinguishability Analysis Testing through Principal Components and its Application to Hot Spot Scale Invariance

Matthew Kroonblawd, Amitesh Maiti, Laurence Fried

Version 1 posted 27 February 2025

63

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Earth, Space, and Environmental Chemistry

Review

Structural and thermodynamic properties of La3+ in chloride-bearing hydrothermal fluids - Insights from a new ab initio-based polarizable force field

Rajorshi Chattopadhyay, Sandro Jahn

Version 1 posted 20 March 2025

39

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Earth, Space, and Environmental Chemistry

Working Paper

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

Murali Gopal Muraleedharan, Hassnain Asgar, Seung Ho Hahn, Nabankur Dasgupta, Greeshma Gadikota, Adri C.T. van Duin

Version 1 posted 22 October 2020

717

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818 results in molecular dynamics in Keywords: molecular dynamics

Graphically revealing weak interactions in dynamic environments using amIGM method

Decoding Hairpin Structure Stability in Lin28-mediated Repression

Efficient Automated Workflow for Radical Reaction Networks in Environmental Disinfectants: A Peroxyacetic Acid Case Study with Machine Learning Interatomic Potentials

Stay Together or Split Up? Investigating Selective Adsorption of Carbon Dioxide and Acetylene in Anion-Pillared Microporous MOFs

Exploring Chemistry and Catalysis by Biasing Skewed Distributions via Deep Learning

Accelerated Chlorination at the Surface of Organic Aerosol

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

Image Distinguishability Analysis Testing through Principal Components and its Application to Hot Spot Scale Invariance

Structural and thermodynamic properties of La3+ in chloride-bearing hydrothermal fluids - Insights from a new ab initio-based polarizable force field

Interfacial Reactivity and Speciation Emerging from Namontmorillonite Interactions with Water and Formic Acid at 200°C: Insights from Reactive Molecular Dynamics Simulations, Infrared Spectroscopy, and X-ray Scattering Measurements

818 results in Keywords: molecular dynamics