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RESEARCH PAPER · Israel Journal of Chemistry · 2021

What's Left for a Computational Chemist To Do in the Age of Machine Learning?

Heather J. Kulik

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10 direct citing papers in this saved network. Explore the next layer with second-order citations.

Open in your workspace →Saved 2026-10-14 · complete coverage
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What's Left for a Computational Chemist To Do in the Age of Machine Learning?OriginalMultireference Methods are Realistic and Useful Tools for Modeling Catalysis36Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal3Reconsideration of the Structures of Stemara-13(14)-en-18-ol and Related Diterpene Natural Products: Vinylic Hydrogen Chemical Shifts Are Key4An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation20An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design9Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges38Revolution of Artificial Intelligence in Computational Chemistry Breakthroughs7Real-space machine learning of correlation density functionals13An overview of reaction outcome prediction with physics-based and data-driven methods2Quantum-artificial intelligence framework for suppressing dendrites and enhancing interface stability in lithium-metal solid-state batteries0

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  1. Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

    Israel Journal of Chemistry · 2022-02-01

    Jenny G. Vitillo, Christopher J. Cramer, Laura Gagliardi

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  2. Quantum algorithms for simulation of quantum chemistry problems by quantum computers: an appraisal

    Foundations of Chemistry · 2022-05-15

    Smriti Sharma

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  3. Reconsideration of the Structures of Stemara-13(14)-en-18-ol and Related Diterpene Natural Products: Vinylic Hydrogen Chemical Shifts Are Key

    Journal of Natural Products · 2022-08-11

    Amy T. Merrill, Dean Joseph Tantillo

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  4. An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation

    Journal of Chemical Information and Modeling · 2023-01-11

    Kristian Kříž, Lisa Schmidt, Alfred T. Andersson, Marie‐Madeleine Walz, David van der Spoel

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  5. An Intelligent, User‐Inclusive Pipeline for Organic Semiconductor Design

    Advanced Theory and Simulations · 2023-05-23

    Daniel M. Packwood, Yu Kaneko, Daiji Ikeda, Mitsuru Ohno

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  6. Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges

    ACS ES&T Engineering · 2023-10-12

    Christian Sandoval‐Pauker, Sheng Yin, Alexandria Castillo, Neidy Ocuane, Diego Puerto-Diaz, D. Villagrán

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  7. Revolution of Artificial Intelligence in Computational Chemistry Breakthroughs

    Chemistry Africa · 2024-05-31

    Anjaneyulu Bendi, Sanchita Goswami, Prithu Banik, Vishaka Chauhan, Neera Raghav, Chinmay

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  8. Real-space machine learning of correlation density functionals

    Nature Communications · 2025-12-01

    Elias Polak, Heng Zhao, Stefan Vuckovic

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  9. An overview of reaction outcome prediction with physics-based and data-driven methods

    Chemical Society Reviews · 2026-01-01

    Joonyoung F. Joung, Nicholas Casetti, Priyanka Raghavan, Connor W. Coley

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  10. Quantum-artificial intelligence framework for suppressing dendrites and enhancing interface stability in lithium-metal solid-state batteries

    Energy Exploration & Exploitation · 2026-05-20

    Surya Kalyan Chakravarthy Nidamanuri, Mohammed Bilal Netibottu, Bhaskara Rao Kasipogula, Jafar Ali Ibrahim Syed Masood, Raenu A. L. Kolandaisamy, Kousik Nalliyanna Goundar Veerappan

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