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Theoretical and Computational Chemistry

Working Paper

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Stefan Gugler, Jon Paul Janet, Heather Kulik

Version 1 posted 17 June 2019

729

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Theoretical and Computational Chemistry

Working Paper

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

Leroy Cronin, Vasilios Duros, Jonathan Grizou, Abhishek Sharma, Hessam Mehr, Andrius Bubliauskas, Przemysław Frei, Haralampos N. Miras

Version 1 posted 13 February 2019

1,082

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Theoretical and Computational Chemistry

Working Paper

The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase

Aina McEvoy, Joel Creutzberg, Raushan Kumar Singh, Morten J. Bjerrum, Erik Hedegård

Version 1 posted 18 March 2020

512

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Chemical Education

Working Paper

La Chimie en Couleurs: Socially-Relevant and Original Research in Chemistry at High-Schools Using Modest Resources

Thibaud Rossel, Marc Creus

Version 1 posted 29 November 2018

696

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Inorganic Chemistry

Working Paper

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover

Airi Kawamura, Jiaze Xie, Jan-Niklas Boyn, Kate Jesse, Andrew McNeece, Ethan A. Hill, Kelsey Collins, Juan Valdez-Morreira, Alexander S. Filatov, Josh W. Kurutz, David A. Mazziotti, John Anderson

Version 1 posted 10 August 2020

635

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Inorganic Chemistry

Working Paper

Metal Complexes as a Promising Source for New Antibiotics

Angelo Frei, Johannes Zuegg, Alysha Elliott, Murray Baker, Stefan Bräse, Christopher Brown, Feng Chen, Christopher Dowson, Gilles Dujardin, Nicole Jung, A. Paden King, Ahmed Mansour, Massimiliano Massi, John Moat, Heba Mohamed, Anna Renfrew, Peter J. Rutledge, Peter J. Sadler, Matthew Todd, Charlotte E. Willans, Justin J. Wilson, Matthew Cooper, Mark A. T. Blaskovich

Version 2 posted 22 October 2019

1,001

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Theoretical and Computational Chemistry

Working Paper

Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

Filip Vlahovic, Maja Gruden, Stepan Stepanović, Marcel Swart

Version 1 posted 22 July 2019

888

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Chemical Education

Working Paper

Multiweek Experiments for an Inorganic Chemistry Laboratory Course: Synthesis of Nickel Complexes Supported by a Tetradentate Ligand with an N2O2 Donor Set

Joel Collett, Jeanette Krause, Hairong Guan

Version 1 posted 26 August 2020

947

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Inorganic Chemistry

Working Paper

First steps in the inverse design of porous metal oxide materials: lacunary WellsDawson anion

Daniel Malcolm, Laia Vilà-Nadal

Version 1 posted 09 September 2022

250

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Inorganic Chemistry

Working Paper

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

Olivier Charles Gagné

Version 4 posted 02 November 2020

1,156

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16 results in inorganic chemistry in Keywords: inorganic chemistry

Enumeration of de novo Inorganic Complexes for Chemical Discovery and Machine Learning

Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments

The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase

La Chimie en Couleurs: Socially-Relevant and Original Research in Chemistry at High-Schools Using Modest Resources

Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover

Metal Complexes as a Promising Source for New Antibiotics

Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

Multiweek Experiments for an Inorganic Chemistry Laboratory Course: Synthesis of Nickel Complexes Supported by a Tetradentate Ligand with an N2O2 Donor Set

First steps in the inverse design of porous metal oxide materials: lacunary WellsDawson anion

On the Crystal Chemistry of Inorganic Nitrides: Crystal-Chemical Parameters, Bonding Behavior, and Opportunities in the Exploration of Their Compositional Space

16 results in Keywords: inorganic chemistry