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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Chenghan Li, Gregory A. Voth

Version 2 posted 04 January 2022

703

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Theoretical and Computational Chemistry

Working Paper

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

David Balcells, Bastian Bjerkem Skjelstad

Version 1 posted 31 August 2020

683

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Materials Chemistry

Working Paper

Artificial quantum photosynthetic materials

James Quach, Sabrina L. Slimani, Roman Kostecki, Ahmed Nuri Kursunlu, Tak W. Kee, Patrick C. Tapping, Adrian M. Mak

Version 1 posted 07 December 2021

243

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Physical Chemistry

Working Paper

Probing the design rules for densely packed organic triplet media for spin-based quantum devices

Max Attwood, Yingxu Li, Irena Nevjestic, Phil Diggle, Alberto Collauto, Muskaan Betala, Andrew J. P. White, Mark Oxborrow

Version 1 posted 24 April 2024

275

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Physical Chemistry

Working Paper

Room-Temperature Strong Coupling between CdSe Nanoplatelets and a Metal–DBR Fabry–Pérot Cavity

Ovishek Morshed, Mitesh Amin, Nicole M. B. Cogan, Eric R. Koessler, Robert Collison, Trevor M. Tumiel, William Girten, Farwa Awan, Lele Mathis, Pengfei Huo, A. Nickolas Vamivakas, Teri W. Odom, Todd D. Krauss

Version 3 posted 22 May 2024

905

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Theoretical and Computational Chemistry

Working Paper

Unified Mechanics on Thermodynamics, Classical Mechanics, Quantum Mechanics

Henmei Ni

Version 6 posted 14 November 2024

323

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Theoretical and Computational Chemistry

Working Paper

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Version 4 posted 09 August 2021

1,972

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1

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Energy

Working Paper

Shear and Solvent-mediated Fabrication of Layered Double Hydroxide Superstructures for High Rate, Stable Supercapacitor Cathodes

Nicholas A. Jose, Mikhail Kovalev, Alexei A. Lapkin

Version 1 posted 23 May 2022

195

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,842

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9 results in Quantum in Keywords: Quantum

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes

Artificial quantum photosynthetic materials

Probing the design rules for densely packed organic triplet media for spin-based quantum devices

Room-Temperature Strong Coupling between CdSe Nanoplatelets and a Metal–DBR Fabry–Pérot Cavity

Unified Mechanics on Thermodynamics, Classical Mechanics, Quantum Mechanics

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Shear and Solvent-mediated Fabrication of Layered Double Hydroxide Superstructures for High Rate, Stable Supercapacitor Cathodes

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

9 results in Keywords: Quantum