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Theoretical and Computational Chemistry

Working Paper

Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies

Maciej Spiegel

Version 2 posted 11 March 2024

317

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1

Citations

Theoretical and Computational Chemistry

Review

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

Christopher Woods, Lester Hedges, Adrian Mulholland, Maturos Malaisree, Paolo Tosco, Hannes Loeffler, Miroslav Suruzhon, Matthew Burman, Sofia Bariami, Stefano Bosisio, Gaetano Calabro, Finlay Clark, Antonia Mey, Julien Michel

Version 1 posted 30 January 2024

149

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Theoretical and Computational Chemistry

Working Paper

CalcUS: An Open-Source Computational Chemistry Web Platform

Raphaël Robidas, Claude Legault

Version 1 posted 14 December 2021

1,111

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Catalysis

Working Paper

Engineering of conserved sequence motif 1 residues in halohydrin dehalogenase HheC simultaneously enhances activity, stability and enantioselectivity

Sophie Staar, Miquel Estévez-Gay, Felix Kaspar, Sílvia Osuna, Anett Schallmey

Version 1 posted 13 March 2024

473

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size

John Herbert, Aniket Mandal

Version 1 posted 19 August 2024

158

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Theoretical and Computational Chemistry

Working Paper

Repartitioning the Hamiltonian in Many-Body Second-Order Brillouin-Wigner Perturbation Theory: Uncovering New Size-Consistent Models.

Linus Bjarne Dittmer, Martin Head-Gordon

Version 1 posted 04 October 2024

176

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Theoretical and Computational Chemistry

Working Paper

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Joshua Horton, Alice Allen, Leela Dodda, Daniel Cole

Version 2 posted 11 February 2019

2,228

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Theoretical and Computational Chemistry

Working Paper

Development and Validation of the QUBE Protein Force Field

Alice Allen, Michael J. Robertson, Michael C. Payne, Daniel Cole

Version 3 posted 23 July 2019

1,550

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Chemical Education

Working Paper

Chemistry and Quantum Mechanics

J. F. Ogilvie

Version 1 posted 30 March 2021

275

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Theoretical and Computational Chemistry

Working Paper

Using Atomic Charges to Describe the pKa of Carboxylic Acids

Zeynep Pinar Haslak, Sabrina Zareb, Ilknur Dogan, Viktorya Aviyente, Gerald Monard

Version 2 posted 22 January 2021

1,151

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41 results in quantum mechanics in Keywords: quantum mechanics

Unveiling the Antioxidative Potential of Galangin: Complete and Detailed Mechanistic Insights through Density Functional Theory Studies

Sire: An Interoperability Engine for Prototyping Algorithms and Exchanging Information Between Molecular Simulation Programs

CalcUS: An Open-Source Computational Chemistry Web Platform

Engineering of conserved sequence motif 1 residues in halohydrin dehalogenase HheC simultaneously enhances activity, stability and enantioselectivity

Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size

Repartitioning the Hamiltonian in Many-Body Second-Order Brillouin-Wigner Perturbation Theory: Uncovering New Size-Consistent Models.

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

Development and Validation of the QUBE Protein Force Field

Chemistry and Quantum Mechanics

Using Atomic Charges to Describe the pKa of Carboxylic Acids

41 results in Keywords: quantum mechanics