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Organometallic Chemistry

Working Paper

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

Mark Iron, Trevor Janes

Version 2 posted 09 April 2019

1,240

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Theoretical and Computational Chemistry

Working Paper

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

Sourabh Kumar, Tim Stauch

Version 1 posted 26 July 2021

256

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Theoretical and Computational Chemistry

Working Paper

G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination

Tomonori Fukutani,, kohei Miyazawa, Satoru Iwata, Hiroko Satoh

Version 1 posted 05 March 2020

881

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Theoretical and Computational Chemistry

Working Paper

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,320

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1

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Theoretical and Computational Chemistry

Working Paper

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

Timur Gimadiev, Ramil Nugmanov, Dinar Batyrshin, Timur Madzhidov, Satoshi Maeda, Pavel Sidorov, Alexandre Varnek

Version 1 posted 23 October 2020

744

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Materials Chemistry

Working Paper

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

Sudarshan Vijay, Maxwell Venetos, Evan Spotte-Smith, Aaron Kaplan, Mingjian Wen, Kristin Persson

Version 1 posted 21 August 2023

361

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Physical Chemistry

Working Paper

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

Yasemin Basdogan, John Keith

Version 1 posted 28 March 2018

552

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Theoretical and Computational Chemistry

Working Paper

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Oscar Ventura, Martina Kieninger, Aline Katz, Mauricio Vega-Teijido, Marc E. Segovia, Kenneth Irving

Version 2 posted 01 February 2021

621

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1

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Theoretical and Computational Chemistry

Working Paper

Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method

Saurav Dutta, Bhabani S. Mallik

Version 1 posted 18 December 2017

923

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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

813

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Refine Search

11 results in transition states in Keywords: transition states

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure

G-RMSD: Root Mean Square Deviation Based Method for Three-dimensional Molecular Similarity Determination

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Combined Graph/relational Database Management System for Calculated Chemical Reaction Pathway Data

CoeffNet: Predicting activation barriers through a chemically-interpretable, equivariant and physically constrained graph neural network

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

SVECV-f12: benchmark of a composite scheme for accurate and cost effective evaluation of reaction barriers.

Application of numerical basis sets with a family of DFT methods to predict the transition states of Diels-Alder reactions: Assessing the accuracy through synchronous transit method

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

11 results in Keywords: transition states