Results 11 to 20 of about 2,318,291 (294)
Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties
iScience, 2021 Summary: Potential multijunction application of CsPbI3 perovskite with silicon solar cells to reach efficiencies beyond the Shockley-Queisser limit motivates tremendous efforts to improve its phase stability and further enlarge its band gap between 1.7 ...
Shumao Xu +3 more
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Dielectric continuum methods for quantum chemistry [PDF]
WIREs Computational Molecular Science, 2021 This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary‐element ...
J. Herbert
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Electrocatalysis with quantum chemistry [PDF]
EPJ Web of Conferences, 2022 The following article presents a brief introduction to modeling an electrochemical reaction. Two crucial concepts, oxidation-reduction and acid-base reactions, are briefly illustrated to understand the structural changes of the electro-catalyst.
Bhattacharyya Kalishankar
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Dequantizing the Quantum singular value transformation: hardness and applications to Quantum chemistry and the Quantum PCP conjecture [PDF]
Symposium on the Theory of Computing, 2021 The Quantum Singular Value Transformation (QSVT) is a recent technique that gives a unified framework to describe most quantum algorithms discovered so far, and may lead to the development of novel quantum algorithms.
Sevag Gharibian, F. Gall
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Quantum Chemistry in the Age of Quantum Computing. [PDF]
Chemical Reviews, 2018 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, the complexity
Yudong Cao +12 more
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The Chromium Dimer: Closing a Chapter of Quantum Chemistry [PDF]
Journal of the American Chemical Society, 2022 The complex electronic structure and unusual potential energy curve of the chromium dimer have fascinated scientists for decades, with agreement between theory and experiment so far elusive.
H. Larsson +3 more
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Analogue quantum chemistry simulation [PDF]
Nature, 2019 Accepted version of the paper and minor ...
Argüello Luengo, Javier +4 more
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The ORCA quantum chemistry program package.
Journal of Chemical Physics, 2020 In this contribution to the special software-centered issue, the ORCA program package is described. We start with a short historical perspective of how the project began and go on to discuss its current feature set.
F. Neese +3 more
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QREChem: quantum resource estimation software for chemistry applications
Frontiers in Quantum Science and Technology, 2023 As quantum hardware continues to improve, more and more application scientists have entered the field of quantum computing. However, even with the rapid improvements in the last few years, quantum devices, especially for quantum chemistry applications ...
Matthew Otten +7 more
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Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity
Journal of Chemical Information and Modeling, 2022 The antioxidative nature of chemicals is now routinely studied using computational quantum chemistry. Scientists are constantly proposing new approaches to investigate those methods, and the subject is evolving at a rapid pace. The goal of this review is
Maciej Spiegel
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