ArticleJournal of chemical theory and computation2023
A Perspective on Sustainable Computational Chemistry Software Development and Integration.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
8 citing papers in PubMed.
- From AI-AssistedPharmaceuticals (Basel, Switzerland) · 2025Review
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Membrane Stress Enhances Specific PQS-Lipid Interactions That Drive Bacterial Outer Membrane Vesicle Biogenesis.Membranes · 2025Article
- Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.Journal of computational chemistry · 2025Article
- Elucidating the role of stacking faults in TlGaSeNPJ 2D materials and applications · 2025Article
- Theoretical-Cheminformatic Study of Four Indolylphytoquinones, Prospective Anticancer Candidates.Pharmaceuticals (Basel, Switzerland) · 2024Article
- OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem.Journal of chemical theory and computation · 2024Article
- Impact of Model Selection and Conformational Effects on the Descriptors for In Silico Screening Campaigns: A Case Study of Rh-Catalyzed Acrylate Hydrogenation.The journal of physical chemistry. C, Nanomaterials and interfaces · 2024Article
Corrections and comments
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Authors and funding
25 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The power of quantum chemistry to predict the ground and excited state properties of complex chemical systems has driven the development of computational quantum chemistry software, integrating advances in theory, applied mathematics, and computer science. The emergence of new computational paradigms associated with exascale technologies also poses significant challenges that require a flexible forward strategy to take full advantage of existing and forthcoming computational resources. In this context, the sustainability and interoperability of computational chemistry software development are among the most pressing issues. In this perspective, we discuss software infrastructure needs and investments with an eye to fully utilize exascale resources and provide unique computational tools for next-generation science problems and scientific discoveries.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.