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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

1,601

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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

1,076

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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

1,239

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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

971

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1

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Materials Science

Working Paper

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

Davide Barreca, Ettore Fois, Alberto Gasparotto, Chiara Maccato, Mario Oriani, gloria tabacchi

Version 2 posted 31 March 2021

255

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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

531

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Analytical Chemistry

Working Paper

Tracing Dynamic Nuclear Polarization Pathways Using Transition Metal - Nuclear Spin Rulers

Sheetal Kumar Jain, Chung-Jui Yu, Blake Wilson, Tarnuma Tabassum, Danna E. Freedman, Songi Han

Version 1 posted 17 December 2019

627

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Inorganic Chemistry

Working Paper

Co(II) Amide, Pyrrolate, and Aminopyridinate Complexes: Assessment of their Manifold Structural Chemistry and Thermal Properties

David Zanders, Nils Boysen, Michael A. Land, Jorit Obenlüneschloß, Jason D. Masuda, Bert Mallick, Seán T. Barry, Anjana Devi

Version 1 posted 01 October 2021

274

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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

387

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Metal Complex Properties with Natural Quantum Graphs

Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells

Version 2 posted 09 November 2022

1,041

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19 results in Transition Metal Complexes in Keywords: Transition Metal Complexes

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

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

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

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

The Early Steps of Molecule-to-Material Conversion in Chemical Vapor Deposition (CVD): A Case Study

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

Tracing Dynamic Nuclear Polarization Pathways Using Transition Metal - Nuclear Spin Rulers

Co(II) Amide, Pyrrolate, and Aminopyridinate Complexes: Assessment of their Manifold Structural Chemistry and Thermal Properties

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

Deep Learning Metal Complex Properties with Natural Quantum Graphs

19 results in Keywords: Transition Metal Complexes