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Academic Articles & Research Papers
Showing 11 of 11 academic articles
Martin Andersson, Mark Jones, Kurt Valentin Mikkelsen, Fengqi You et al. • Current Opinion in Chemical Engineering
(2021)
Chemical process design has for long been benefiting from computer-aided methods and tools to develop new processes and services that can meet the needs of society. Chemical and biomolecular product design could also benefit from the use of...
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DOI: https://doi.org/10.1016/j.coche.2021.100754
Haruto Fujii, Yasuaki Ito, Nobuya Yokogawa, Kanta Suzuki et al. • Applied Sciences
(2025)
Quantum chemistry offers the formal machinery to derive molecular and physical properties arising from (sub)atomic interactions. However, as molecules of practical interest are largely polyatomic, contemporary approximation schemes such as ...
DOAJ
Open Access (DOAJ)
DOI: 10.3390/app15052572
Mário Motta, Julia E. Rice • Wiley Interdisciplinary Reviews Computational Molecular Science
(2021)
Abstract Digital quantum computers provide a computational framework for solving the Schrödinger equation for a variety of many‐particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witness...
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Open Access
DOI: https://doi.org/10.1002/wcms.1580
Sukhpal Singh Gill, Adarsh Kumar, Harvinder Singh, Manmeet Singh et al. • Software Practice and Experience
(2021)
Abstract Quantum computing (QC) is an emerging paradigm with the potential to offer significant computational advantage over conventional classical computing by exploiting quantum‐mechanical principles such as entanglement and superposition...
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Open Access
DOI: https://doi.org/10.1002/spe.3039
Yudong Cao, Jonathan Romero, Alán Aspuru‐Guzik • IBM Journal of Research and Development
(2018)
Quantum computing has rapidly advanced in recent years due to substantial development in both hardware and algorithms. These advances are carrying quantum computers closer to their impending commercial utility. Drug discovery is a promising...
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DOI: https://doi.org/10.1147/jrd.2018.2888987
Cica Gustiani, Richard Meister, Simon C Benjamin • New Journal of Physics
(2023)
Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled exploring ab initio machine synthesis of quantum circ...
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Open Access (DOAJ)
DOI: 10.1088/1367-2630/ace182
Yudong Cao, Jonathan Romero, Jonathan P. Olson, Matthias Degroote et al. • Chemical Reviews
(2019)
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced, ...
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Open Access
DOI: https://doi.org/10.1021/acs.chemrev.8b00803
Akash Kundu, Leopoldo Sarra • Communications Physics
(2026)
Abstract Quantum computing offers exciting opportunities for simulating complex quantum systems and optimizing large-scale combinatorial problems, but its practical use is limited by device noise and constrained connectivity. Designing quan...
DOAJ
Open Access (DOAJ)
DOI: 10.1038/s42005-025-02475-6
Garrett B. Goh, Nathan O. Hodas, Abhinav Vishnu • Journal of Computational Chemistry
(2017)
The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,...
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Open Access
DOI: https://doi.org/10.1002/jcc.24764
Julia Westermayr, Philipp Marquetand • Chemical Reviews
(2020)
Electronically excited states of molecules are at the heart of photochemistry, photophysics, as well as photobiology and also play a role in material science. Their theoretical description requires highly accurate quantum chemical calculati...
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DOI: https://doi.org/10.1021/acs.chemrev.0c00749
PMC: 8391943
Pavlo O. Dral • The Journal of Physical Chemistry Letters
(2020)
As the quantum chemistry (QC) community embraces machine learning (ML), the number of new methods and applications based on the combination of QC and ML is surging. In this Perspective, a view of the current state of affairs in this new and...
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Open Access
DOI: https://doi.org/10.1021/acs.jpclett.9b03664