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Theoretical and Computational Chemistry

Working Paper

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

James Shee, Matthias Loipersberger, Diptarka Hait, Joonho Lee, Martin Head-Gordon

Version 1 posted 17 February 2021

428

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Theoretical and Computational Chemistry

Working Paper

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Felix Plasser, Sebastian Mai, Maria Fumanal, Etienne Gindensperger, Chantal Daniel, Leticia Gonzalez

Version 1 posted 30 May 2019

987

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

Vivek Sinha, Jochem Jan Laan, Evgeny Pidko

Version 1 posted 14 October 2020

585

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Catalysis

Working Paper

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Adarsh Kalikadien, Evgeny A. Pidko, Vivek Sinha

Version 3 posted 01 December 2021

1,122

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Theoretical and Computational Chemistry

Working Paper

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Michael Taylor, Tzuhsiung Yang, Sean Lin, Aditya Nandy, Jon Paul Janet, Chenru Duan, Heather Kulik

Version 1 posted 21 February 2020

763

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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,643

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Physical Chemistry

Working Paper

Ligand field states control photocatalytic efficiency of transition metal oxides

Michael Sachs, Liam Harnett-Caulfield, Ernest Pastor, Bernadette Davies, Daniel J. C. Sowood, Benjamin Moss, Andreas Kafizas, Jenny Nelson, Aron Walsh, James R. Durrant

Version 1 posted 26 April 2024

536

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Organometallic Chemistry

Working Paper

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

Hongni Jin, Kenneth M. Merz, Jr

Version 1 posted 13 February 2024

532

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Theoretical and Computational Chemistry

Working Paper

easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms

Abdelazim M. A. Abdelgawwad, Antonio Francés-Monerris

Version 1 posted 28 October 2024

140

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Theoretical and Computational Chemistry

Working Paper

Graph neural networks for predicting metal–ligand coordination of transition metal complexes

Jacob Toney, Roland St. Michel, Aaron Garrison, Ilia Kevlishvili, Heather Kulik

Version 1 posted 04 October 2024

244

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24 results in Transition Metal Complexes in Keywords: Transition Metal Complexes

Revealing the Nature of Electron Correlation in Transition Metal Complexes with Symmetry-Breaking and Chemical Intuition

Strong Influence of Decoherence Corrections and Momentum Rescaling in Surface Hopping Dynamics of Transition Metal Complexes

Accurate and Rapid Prediction of pKa of Transition Metal Complexes: Semiempirical Quantum Chemistry with a DataAugmented Approach

ChemSpaX: Exploration of Chemical Space by Automated Functionalization of Molecular Scaffold

Seeing is Believing: Experimental Spin States from Machine Learning Model Structure Predictions

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Ligand field states control photocatalytic efficiency of transition metal oxides

LigandDiff: 3D Transition Metal Complex Generation with Diffusion Models

easyPARM: Automated, Versatile, and Reliable Force Field Parameters for Metal-Containing Molecules with Unique Labeling of Coordinating Atoms

Graph neural networks for predicting metal–ligand coordination of transition metal complexes

24 results in Keywords: Transition Metal Complexes