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Organic Chemistry

Working Paper

The Insignificance of Long-Distance Interactions for Molecular Frequencies. Analyses of Sparse Forceconstant Matrices

Gustav Bojesen

Version 1 posted 15 September 2020

219

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Biological and Medicinal Chemistry

Working Paper

eMap: A Web Application for Identifying and Visualizing Electron or Hole Hopping Pathways in Proteins

Ruslan N. Tazhigulov, James R. Gayvert, Melissa Wei, Ksenia B. Bravaya

Version 3 posted 21 June 2019

675

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Theoretical and Computational Chemistry

Working Paper

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Philipp-Maximilian Jacob, Alexei Lapkin

Version 1 posted 10 August 2018

1,481

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2

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Organometallic Chemistry

Working Paper

A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation

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

Version 1 posted 01 October 2020

663

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Theoretical and Computational Chemistry

Working Paper

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Matthew Kroonblawd, Nir Goldman, Amitesh Maiti, James Lewicki

Version 1 posted 18 September 2020

556

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Physical Chemistry

Working Paper

Comparing the Collision-Induced Dissociation of Trimethyl Lysine+ and Acetyl Lysine-H+

George Barnes, Kristopher Kolonko, Kenneth Lucas, Amy Chen, Megan Schubmehl

Version 1 posted 30 August 2023

70

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Physical Chemistry

Working Paper

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Benjamin Ries, Richard J Gowers, James RB Eastwood, Irfan Alibay, Hannah M Baumann, David WH Swenson, Michael M Henry, David Mobley

Version 1 posted 12 September 2024

258

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Polymer Science

Working Paper

Sequence Patterning, Topology, and Morphology in Single-chain Nanoparticles: Insights from Graph Theory and Machine Learning

Roshan Patel, Sophia Colmenares, Michael Webb

Version 2 posted 25 April 2023

372

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Theoretical and Computational Chemistry

Working Paper

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

Michael Hutcheon, Andrew Teale

Version 3 posted 01 September 2022

332

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Theoretical and Computational Chemistry

Working Paper

Simulation of Defects, Flexibility and Rupture in Biopolymer Networks

Matthew H. J. Bailey, Mark Wilson

Version 1 posted 29 September 2021

209

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Refine Search

17 results in Graph Theory in Keywords: Graph Theory

The Insignificance of Long-Distance Interactions for Molecular Frequencies. Analyses of Sparse Forceconstant Matrices

eMap: A Web Application for Identifying and Visualizing Electron or Hole Hopping Pathways in Proteins

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

A Chemically Consistent Graph Architecture for Massive Reaction Networks Applied to Solid-Electrolyte Interphase Formation

A Quantum-Based Approach to Predict Primary Radiation Damage in Polymeric Networks

Comparing the Collision-Induced Dissociation of Trimethyl Lysine+ and Acetyl Lysine-H+

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Sequence Patterning, Topology, and Morphology in Single-chain Nanoparticles: Insights from Graph Theory and Machine Learning

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

Simulation of Defects, Flexibility and Rupture in Biopolymer Networks

17 results in Keywords: Graph Theory