Surface reaction calculations with quantum computers for battery materials
- 2024
- ACS Fall 2024
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22 results at ACS Fall 2024
MoLMamba: A Large State-Space-based Foundation Model for Chemistry
- Eduardo Almeida Soares
- Victor Shirasuna
- et al.
- 2024
- ACS Fall 2024
Harnessing negative data for enhancing model learning in chemistry
- Alessandra Toniato
- Mara Graziani
- et al.
- 2024
- ACS Fall 2024
Atomistic simulations and machine learning approaches to investigate bromoform interactions with cell membranes: Implications for seaweed-based methane emission reduction
- Jie Shi
- Kevin Cheng
- et al.
- 2024
- ACS Fall 2024
Balancing Computational Chemistry's Green Potential With Its Environmental Impact
- Oliver Schilter
- Teodoro Laino
- et al.
- 2024
- ACS Fall 2024
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
- Oliver Schilter
- Daniel Pacheco Gutierrez
- et al.
- 2024
- ACS Fall 2024
Increasing the reach of quantum computing algorithms for chemistry applications using novel circuit reduction and Z2 symmetries-based methods
- Tanvi Gujarati
- Nam Nguyen
- et al.
- 2024
- ACS Fall 2024
Dataset of Reticular Materials' Syntheses Automatically Created from PDFs by using LLMs
- 2024
- ACS Fall 2024
Selecting Covalent Organic Frameworks for Gas Capture using micro-Raman Spectroscopy
- Geisa Lima
- Matheus Esteves Ferreira
- et al.
- 2024
- ACS Fall 2024
Multimodal Molecular Representation Learning for Small Molecule Drug Discovery - Pretraining and Early Fusion Architectures
- Partha Suryanarayanan
- Shreyans Sethi
- et al.
- 2024
- ACS Fall 2024