Search

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

1,438

Downloads

2

Citations

Catalysis

Working Paper

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

Miao Wang, Hui Kong, Jian Wang

Version 1 posted 01 November 2022

253

Downloads

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

203

Downloads

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

526

Downloads

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

635

Downloads

Theoretical and Computational Chemistry

Working Paper

A Computational and Experimental Examination of the CID of Phosphorylated Serine

George Barnes, Kristopher Kolonko, Kenneth Lucas, Klaudia Poplawski

Version 2 posted 14 March 2023

101

Downloads

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

191

Downloads

Theoretical and Computational Chemistry

Working Paper

An automated method for graph-based chemical space exploration and transition state finding.

Pablo Ramos-Sánchez, Jeremy Harvey, Jose Gámez

Version 2 posted 02 June 2022

812

Downloads

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

286

Downloads

Theoretical and Computational Chemistry

Working Paper

Algorithmic graph theory for post-processing molecular dynamics trajectories

Sana Bougueroua, Ylene Aboulfath, Dominique Barth, Marie-Pierre Gaigeot

Version 1 posted 27 October 2022

268

Downloads

Refine Search

15 results in graph theory in Keywords: graph theory

Prediction of Chemical Reactions Using Statistical Models of Chemical Knowledge

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

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

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

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

A Computational and Experimental Examination of the CID of Phosphorylated Serine

Simulation of Defects, Flexibility and Rupture in Biopolymer Networks

An automated method for graph-based chemical space exploration and transition state finding.

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

Algorithmic graph theory for post-processing molecular dynamics trajectories

15 results in Keywords: graph theory